:-) GROMACS - gmx mdrun, 2021.5-EasyBuild-4.5.4 (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2021.5-EasyBuild-4.5.4 Executable: /cluster/software/GROMACS/2021.5-foss-2021b/bin/gmx_mpi Data prefix: /cluster/software/GROMACS/2021.5-foss-2021b Working dir: /cluster/work/jobs/7833200/mdrun Process ID: 50737 Command line: gmx_mpi mdrun -deffnm md -v -pin on -dlb yes -maxh 96 GROMACS version: 2021.5-EasyBuild-4.5.4 Precision: mixed Memory model: 64 bit MPI library: MPI OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) GPU support: disabled SIMD instructions: AVX_512 FFT library: fftw-3.3.10-sse2-avx-avx2-avx2_128 RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /cluster/software/OpenMPI/4.1.1-GCC-11.2.0/bin/mpicc GNU 11.2.0 C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG C++ compiler: /cluster/software/OpenMPI/4.1.1-GCC-11.2.0/bin/mpicxx GNU 11.2.0 C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG Running on 4 nodes with total 208 cores, 416 logical cores Cores per node: 52 Logical cores per node: 104 Hardware detected on host c11-5 (the node of MPI rank 0): CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) Gold 6230R CPU @ 2.10GHz Family: 6 Model: 85 Stepping: 7 Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma hle htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp rtm sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Number of AVX-512 FMA units: 2 Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 52] [ 1 53] [ 2 54] [ 3 55] [ 4 56] [ 5 57] [ 6 58] [ 7 59] [ 8 60] [ 9 61] [ 10 62] [ 11 63] [ 12 64] [ 13 65] [ 14 66] [ 15 67] [ 16 68] [ 17 69] [ 18 70] [ 19 71] [ 20 72] [ 21 73] [ 22 74] [ 23 75] [ 24 76] [ 25 77] Socket 1: [ 26 78] [ 27 79] [ 28 80] [ 29 81] [ 30 82] [ 31 83] [ 32 84] [ 33 85] [ 34 86] [ 35 87] [ 36 88] [ 37 89] [ 38 90] [ 51 103] [ -1 -1] [ -1 -1] [ -1 -1] [ -1 -1] [ -1 -1] [ -1 -1] [ -1 -1] [ -1 -1] [ -1 -1] [ -1 -1] [ -1 -1] [ -1 -1] ++++ 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 --- -------- -------- The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 2 Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 50000000 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = -575013505 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 0 nstvout = 0 nstfout = 0 nstlog = 1000 nstcalcenergy = 100 nstenergy = 1000 nstxout-compressed = 50000 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 20 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.2 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1.2 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Force-switch rvdw-switch = 1 rvdw = 1.2 DispCorr = No table-extension = 1 fourierspacing = 0.12 fourier-nx = 42 fourier-ny = 42 fourier-nz = 72 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 = C-rescale pcoupltype = Semiisotropic nstpcouple = 10 tau-p = 5 compressibility (3x3): compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = true Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = grpopts: nrdf: 23677 19971 ref-t: 323.15 323.15 tau-t: 1 1 annealing: No No annealing-npoints: 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 20 to 100, rlist from 1.2 to 1.317 Initializing Domain Decomposition on 80 ranks Dynamic load balancing: on Using update groups, nr 7177, average size 2.8 atoms, max. radius 0.139 nm Minimum cell size due to atom displacement: 0.700 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.412 nm, LJ-14, atoms 4903 4912 multi-body bonded interactions: 0.412 nm, Proper Dih., atoms 4903 4912 Minimum cell size due to bonded interactions: 0.454 nm Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Guess for relative PME load: 0.16 Will use 64 particle-particle and 16 PME only ranks This is a guess, check the performance at the end of the log file Using 16 separate PME ranks, as guessed by mdrun Optimizing the DD grid for 64 cells with a minimum initial size of 0.875 nm The maximum allowed number of cells is: X 5 Y 5 Z 9 Domain decomposition grid 4 x 4 x 4, separate PME ranks 16 PME domain decomposition: 4 x 4 x 1 Interleaving PP and PME ranks This rank does only particle-particle work. Domain decomposition rank 0, coordinates 0 0 0 The maximum number of communication pulses is: X 2 Y 2 Z 2 The minimum size for domain decomposition cells is 0.835 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.69 Y 0.69 Z 0.41 The maximum allowed distance for atom groups involved in interactions is: non-bonded interactions 1.595 nm two-body bonded interactions (-rdd) 1.595 nm multi-body bonded interactions (-rdd) 0.835 nm Using two step summing over 4 groups of on average 16.0 ranks Using 80 MPI processes Using 2 OpenMP threads per MPI process Overriding thread affinity set outside gmx mdrun Pinning threads with an auto-selected logical core stride of 2 NOTE: Thread affinity was not set. System total charge: 0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -8.333e-06 Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 Generated table with 1158 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1158 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1158 data points for 1-4 LJ12. Tabscale = 500 points/nm Using SIMD 4x8 nonbonded short-range kernels Using a dual 4x8 pair-list setup updated with dynamic pruning: outer list: updated every 100 steps, buffer 0.117 nm, rlist 1.317 nm inner list: updated every 21 steps, buffer 0.003 nm, rlist 1.203 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.279 nm, rlist 1.479 nm inner list: updated every 21 steps, buffer 0.085 nm, rlist 1.285 nm Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 6068 ++++ 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 --- -------- -------- Linking all bonded interactions to atoms Intra-simulation communication will occur every 10 steps. ++++ 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 --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. Bernetti, G. Bussi Pressure control using stochastic cell rescaling J. Chem. Phys. 153 (2020) pp. 114107 -------- -------- --- Thank You --- -------- -------- There are: 19903 Atoms Atom distribution over 64 domains: av 310 stddev 29 min 280 max 367 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: MEMB 1: SOLV Started mdrun on rank 0 Thu Mar 9 16:00:34 2023 Step Time 0 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40900e+03 2.53789e+04 1.67782e+04 1.95186e+02 2.53365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53104e+04 -2.90197e+03 -1.43400e+05 8.97122e+02 -1.31420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86048e+04 -7.28155e+04 -7.28189e+04 3.22972e+02 1.45476e+02 Constr. rmsd 3.38275e-06 DD step 99 vol min/aver 1.000 load imb.: force 42.4% pme mesh/force 15.422 DD step 999 vol min/aver 0.424 load imb.: force 9.7% pme mesh/force 1.698 Step Time 1000 2.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47453e+03 2.56919e+04 1.65381e+04 1.73993e+02 2.43354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53942e+04 -2.24616e+03 -1.43049e+05 9.53515e+02 -1.30423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84736e+04 -7.19498e+04 -7.28214e+04 3.22249e+02 -2.16567e+02 Constr. rmsd 3.56961e-06 DD step 1999 vol min/aver 0.436 load imb.: force 5.6% pme mesh/force 1.666 Step Time 2000 4.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59297e+03 2.54020e+04 1.66508e+04 2.10325e+02 2.47814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54637e+04 -2.65924e+03 -1.43659e+05 8.74055e+02 -1.31574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85594e+04 -7.30145e+04 -7.28172e+04 3.22722e+02 -2.48353e+01 Constr. rmsd 3.49493e-06 DD step 2999 vol min/aver 0.441 load imb.: force 26.9% pme mesh/force 1.273 Step Time 3000 6.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63352e+03 2.55697e+04 1.65423e+04 1.59532e+02 2.57851e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52446e+04 -2.31567e+03 -1.44223e+05 8.91803e+02 -1.31408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91314e+04 -7.22768e+04 -7.28261e+04 3.25874e+02 -3.40276e+02 Constr. rmsd 3.34605e-06 DD step 3999 vol min/aver 0.442 load imb.: force 6.7% pme mesh/force 1.673 Step Time 4000 8.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73544e+03 2.55751e+04 1.62854e+04 1.61014e+02 2.47258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54987e+04 -3.09260e+03 -1.43906e+05 8.56073e+02 -1.32412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86435e+04 -7.37686e+04 -7.26848e+04 3.23185e+02 -6.06321e+02 Constr. rmsd 3.50159e-06 DD step 4999 vol min/aver 0.429 load imb.: force 4.9% pme mesh/force 1.670 Step Time 5000 10.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49903e+03 2.55617e+04 1.64356e+04 1.62782e+02 2.56615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54668e+04 -2.41594e+03 -1.43961e+05 8.89504e+02 -1.31729e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90748e+04 -7.26542e+04 -7.26052e+04 3.25562e+02 1.68072e+02 Constr. rmsd 3.38383e-06 step 5600: timed with pme grid 42 42 72, coulomb cutoff 1.200: 101.0 M-cycles step 5800: timed with pme grid 36 36 64, coulomb cutoff 1.351: 88.8 M-cycles step 6000: timed with pme grid 32 32 56, coulomb cutoff 1.520: 96.1 M-cycles step 6000: the domain decompostion limits the PME load balancing to a coulomb cut-off of 1.574 DD step 5999 vol min/aver 0.464 load imb.: force 11.8% pme mesh/force 0.891 Step Time 6000 12.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66654e+03 2.58099e+04 1.65521e+04 1.84513e+02 2.47199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52591e+04 -2.53395e+03 -1.43731e+05 3.50200e+02 -1.31489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91898e+04 -7.22989e+04 -7.26081e+04 3.26196e+02 -6.99235e+02 Constr. rmsd 3.45409e-06 step 6200: timed with pme grid 32 32 52, coulomb cutoff 1.574: 98.3 M-cycles step 6400: timed with pme grid 32 32 56, coulomb cutoff 1.520: 92.6 M-cycles step 6600: timed with pme grid 36 36 56, coulomb cutoff 1.461: 87.0 M-cycles step 6800: timed with pme grid 36 36 60, coulomb cutoff 1.364: 87.3 M-cycles step 7000: timed with pme grid 36 36 64, coulomb cutoff 1.351: 88.5 M-cycles DD step 6999 vol min/aver 0.478 load imb.: force 10.6% pme mesh/force 1.264 Step Time 7000 14.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40046e+03 2.49933e+04 1.64764e+04 2.07783e+02 2.49414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52329e+04 -2.87697e+03 -1.43076e+05 6.92070e+02 -1.31921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88506e+04 -7.30708e+04 -7.26826e+04 3.24326e+02 -2.15267e+02 Constr. rmsd 3.59871e-06 step 7200: timed with pme grid 40 40 64, coulomb cutoff 1.279: 91.6 M-cycles step 7400: timed with pme grid 40 40 72, coulomb cutoff 1.216: 94.1 M-cycles step 7600: timed with pme grid 32 32 56, coulomb cutoff 1.520: 96.8 M-cycles step 7800: timed with pme grid 36 36 56, coulomb cutoff 1.461: 92.5 M-cycles step 8000: timed with pme grid 36 36 60, coulomb cutoff 1.364: 87.2 M-cycles DD step 7999 vol min/aver 0.416 load imb.: force 13.0% pme mesh/force 1.205 Step Time 8000 16.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56618e+03 2.56002e+04 1.66499e+04 1.72572e+02 2.47657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54206e+04 -2.74903e+03 -1.43340e+05 5.68625e+02 -1.31476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.97616e+04 -7.17145e+04 -7.26378e+04 3.29347e+02 -4.09897e+02 Constr. rmsd 3.68022e-06 step 8200: timed with pme grid 36 36 64, coulomb cutoff 1.351: 88.8 M-cycles step 8400: timed with pme grid 40 40 64, coulomb cutoff 1.279: 91.1 M-cycles step 8600: timed with pme grid 40 40 72, coulomb cutoff 1.216: 93.5 M-cycles optimal pme grid 36 36 56, coulomb cutoff 1.461 DD step 8999 vol min/aver 0.448 load imb.: force 6.8% pme mesh/force 1.041 Step Time 9000 18.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64504e+03 2.52863e+04 1.66574e+04 1.56054e+02 2.57686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52492e+04 -2.32345e+03 -1.43109e+05 4.30403e+02 -1.30929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89680e+04 -7.19614e+04 -7.27627e+04 3.24974e+02 3.15161e+02 Constr. rmsd 3.38101e-06 DD step 9999 vol min/aver 0.490 load imb.: force 8.6% pme mesh/force 1.031 Step Time 10000 20.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61233e+03 2.50258e+04 1.66976e+04 1.42332e+02 2.57026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54853e+04 -2.45344e+03 -1.43637e+05 4.52975e+02 -1.32074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86884e+04 -7.33861e+04 -7.25768e+04 3.23432e+02 -3.58900e+02 Constr. rmsd 3.40581e-06 DD step 10999 vol min/aver 0.493 load imb.: force 8.8% pme mesh/force 1.015 Step Time 11000 22.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36344e+03 2.53793e+04 1.68286e+04 1.82423e+02 2.48688e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57540e+04 -2.31705e+03 -1.43761e+05 4.67553e+02 -1.32123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81365e+04 -7.39869e+04 -7.25470e+04 3.20391e+02 -2.60611e+02 Constr. rmsd 3.60827e-06 DD step 11999 vol min/aver 0.501 load imb.: force 6.5% pme mesh/force 1.030 Step Time 12000 24.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70800e+03 2.54621e+04 1.68218e+04 2.48037e+02 2.51530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55437e+04 -2.79042e+03 -1.43173e+05 4.56539e+02 -1.31295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81261e+04 -7.31689e+04 -7.24623e+04 3.20334e+02 -2.07102e+02 Constr. rmsd 3.36252e-06 DD step 12999 vol min/aver 0.494 load imb.: force 5.5% pme mesh/force 1.040 Step Time 13000 26.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40092e+03 2.55583e+04 1.67320e+04 1.93034e+02 2.53218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52068e+04 -2.16442e+03 -1.43997e+05 4.28003e+02 -1.31524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90634e+04 -7.24603e+04 -7.23623e+04 3.25499e+02 5.16009e+02 Constr. rmsd 3.39452e-06 DD step 13999 vol min/aver 0.491 load imb.: force 7.6% pme mesh/force 1.042 Step Time 14000 28.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51651e+03 2.49516e+04 1.66254e+04 1.85233e+02 2.58672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54425e+04 -2.85450e+03 -1.42589e+05 4.82063e+02 -1.31538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79248e+04 -7.36136e+04 -7.23622e+04 3.19224e+02 -3.17642e+01 Constr. rmsd 3.36753e-06 DD step 14999 vol min/aver 0.493 load imb.: force 5.1% pme mesh/force 1.029 Step Time 15000 30.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43882e+03 2.51894e+04 1.66403e+04 1.62295e+02 2.55916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52204e+04 -2.96666e+03 -1.43032e+05 4.24578e+02 -1.31805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87569e+04 -7.30478e+04 -7.22459e+04 3.23810e+02 1.01472e+02 Constr. rmsd 3.29806e-06 DD step 15999 vol min/aver 0.516 load imb.: force 7.5% pme mesh/force 1.029 Step Time 16000 32.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39345e+03 2.53935e+04 1.66262e+04 1.97919e+02 2.51485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52377e+04 -2.55403e+03 -1.43322e+05 4.70813e+02 -1.31517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83303e+04 -7.31871e+04 -7.23765e+04 3.21459e+02 5.64588e+01 Constr. rmsd 3.42540e-06 DD step 16999 vol min/aver 0.491 load imb.: force 6.7% pme mesh/force 1.025 Step Time 17000 34.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48086e+03 2.54684e+04 1.65854e+04 1.76042e+02 2.56028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52755e+04 -3.18695e+03 -1.43135e+05 4.34655e+02 -1.31892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92504e+04 -7.26418e+04 -7.20924e+04 3.26530e+02 -4.18566e+02 Constr. rmsd 3.58220e-06 DD step 17999 vol min/aver 0.494 load imb.: force 8.7% pme mesh/force 1.045 Step Time 18000 36.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69323e+03 2.56843e+04 1.67229e+04 1.54194e+02 2.60899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57701e+04 -2.58487e+03 -1.42590e+05 4.64910e+02 -1.30616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86569e+04 -7.19595e+04 -7.20290e+04 3.23259e+02 3.41007e+02 Constr. rmsd 3.71566e-06 DD step 18999 vol min/aver 0.497 load imb.: force 5.8% pme mesh/force 1.037 Step Time 19000 38.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34552e+03 2.55798e+04 1.67299e+04 1.90262e+02 2.51988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54190e+04 -3.21879e+03 -1.41908e+05 4.42238e+02 -1.30739e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89594e+04 -7.17793e+04 -7.21014e+04 3.24926e+02 2.82919e+02 Constr. rmsd 3.63063e-06 DD step 19999 vol min/aver 0.512 load imb.: force 6.3% pme mesh/force 1.043 Step Time 20000 40.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70412e+03 2.57107e+04 1.69042e+04 2.02740e+02 2.49767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.59040e+04 -3.45216e+03 -1.41247e+05 4.59084e+02 -1.30124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91018e+04 -7.10222e+04 -7.23566e+04 3.25711e+02 -5.37619e+02 Constr. rmsd 3.48122e-06 DD step 20999 vol min/aver 0.499 load imb.: force 8.3% pme mesh/force 1.037 Step Time 21000 42.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49592e+03 2.52782e+04 1.66355e+04 1.67064e+02 2.57154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56471e+04 -2.26192e+03 -1.42750e+05 4.20100e+02 -1.31090e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86723e+04 -7.24179e+04 -7.23137e+04 3.23344e+02 1.34081e+02 Constr. rmsd 3.44157e-06 DD step 21999 vol min/aver 0.522 load imb.: force 8.9% pme mesh/force 1.014 Step Time 22000 44.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49194e+03 2.53820e+04 1.66229e+04 1.55195e+02 2.47361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54702e+04 -2.66032e+03 -1.43331e+05 4.69807e+02 -1.31867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86963e+04 -7.31703e+04 -7.22112e+04 3.23476e+02 -1.97607e+02 Constr. rmsd 3.62378e-06 DD step 22999 vol min/aver 0.509 load imb.: force 7.7% pme mesh/force 1.039 Step Time 23000 46.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48585e+03 2.54648e+04 1.64879e+04 1.69985e+02 2.55471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53609e+04 -2.49880e+03 -1.43191e+05 4.32501e+02 -1.31455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84470e+04 -7.30080e+04 -7.20591e+04 3.22102e+02 8.10621e+01 Constr. rmsd 3.57882e-06 DD step 23999 vol min/aver 0.527 load imb.: force 6.0% pme mesh/force 1.057 Step Time 24000 48.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35930e+03 2.51649e+04 1.63494e+04 1.68399e+02 2.52479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51802e+04 -2.12644e+03 -1.43627e+05 4.30651e+02 -1.31936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89496e+04 -7.29862e+04 -7.18861e+04 3.24872e+02 3.34450e+02 Constr. rmsd 3.66361e-06 DD step 24999 vol min/aver 0.485 load imb.: force 6.3% pme mesh/force 1.043 Step Time 25000 50.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55468e+03 2.54611e+04 1.66671e+04 2.00309e+02 2.46684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52949e+04 -2.51451e+03 -1.44224e+05 4.51528e+02 -1.32232e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91311e+04 -7.31006e+04 -7.20157e+04 3.25872e+02 -3.45110e+02 Constr. rmsd 3.44752e-06 DD step 25999 vol min/aver 0.493 load imb.: force 6.9% pme mesh/force 1.037 Step Time 26000 52.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57486e+03 2.53137e+04 1.67186e+04 2.30667e+02 2.44882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52777e+04 -2.36905e+03 -1.43426e+05 4.55841e+02 -1.31330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83844e+04 -7.29455e+04 -7.19156e+04 3.21757e+02 -5.19443e+02 Constr. rmsd 3.42046e-06 DD step 26999 vol min/aver 0.485 load imb.: force 5.6% pme mesh/force 1.040 Step Time 27000 54.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52031e+03 2.55968e+04 1.66495e+04 1.73748e+02 2.45540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53934e+04 -3.61243e+03 -1.41862e+05 4.71365e+02 -1.31001e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79795e+04 -7.30216e+04 -7.18358e+04 3.19526e+02 -2.73058e+02 Constr. rmsd 3.41519e-06 DD step 27999 vol min/aver 0.462 load imb.: force 5.9% pme mesh/force 1.047 Step Time 28000 56.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55018e+03 2.58841e+04 1.66793e+04 1.80994e+02 2.54951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52798e+04 -3.04036e+03 -1.43142e+05 4.93536e+02 -1.31124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82904e+04 -7.28338e+04 -7.17788e+04 3.21239e+02 -1.25851e+01 Constr. rmsd 3.36853e-06 DD step 28999 vol min/aver 0.463 load imb.: force 7.6% pme mesh/force 1.038 Step Time 29000 58.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56041e+03 2.58157e+04 1.65511e+04 1.59511e+02 2.52287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50277e+04 -1.59464e+03 -1.44755e+05 4.54383e+02 -1.31313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92990e+04 -7.20142e+04 -7.16933e+04 3.26798e+02 3.31544e+02 Constr. rmsd 3.62457e-06 DD step 29999 vol min/aver 0.462 load imb.: force 8.8% pme mesh/force 1.031 Step Time 30000 60.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52163e+03 2.55980e+04 1.64347e+04 1.88581e+02 2.49990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50940e+04 -2.34337e+03 -1.43077e+05 4.59939e+02 -1.30812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87011e+04 -7.21108e+04 -7.16842e+04 3.23503e+02 4.61252e+01 Constr. rmsd 3.56944e-06 DD step 30999 vol min/aver 0.471 load imb.: force 8.1% pme mesh/force 1.036 Step Time 31000 62.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39832e+03 2.55439e+04 1.66015e+04 2.27785e+02 2.51969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53573e+04 -2.96262e+03 -1.43359e+05 4.35222e+02 -1.31952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86568e+04 -7.32954e+04 -7.16068e+04 3.23259e+02 1.12481e+02 Constr. rmsd 3.25935e-06 DD step 31999 vol min/aver 0.507 load imb.: force 5.3% pme mesh/force 1.065 Step Time 32000 64.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60166e+03 2.58126e+04 1.64942e+04 1.62367e+02 2.57447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50344e+04 -2.85722e+03 -1.43181e+05 4.42737e+02 -1.30985e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86540e+04 -7.23311e+04 -7.15678e+04 3.23243e+02 1.52837e+02 Constr. rmsd 3.43981e-06 DD step 32999 vol min/aver 0.494 load imb.: force 8.4% pme mesh/force 1.051 Step Time 33000 66.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50487e+03 2.54747e+04 1.64398e+04 1.83955e+02 2.56047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52944e+04 -1.88471e+03 -1.43717e+05 4.71329e+02 -1.31261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93516e+04 -7.19090e+04 -7.16179e+04 3.27087e+02 4.21394e+02 Constr. rmsd 3.53827e-06 DD step 33999 vol min/aver 0.499 load imb.: force 6.3% pme mesh/force 1.041 Step Time 34000 68.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63139e+03 2.58330e+04 1.65520e+04 1.97406e+02 2.54077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55410e+04 -2.59186e+03 -1.42630e+05 4.56271e+02 -1.30552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84617e+04 -7.20903e+04 -7.16881e+04 3.22183e+02 -6.19829e+02 Constr. rmsd 3.59757e-06 DD step 34999 vol min/aver 0.498 load imb.: force 6.9% pme mesh/force 1.062 Step Time 35000 70.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50574e+03 2.55980e+04 1.65212e+04 1.73698e+02 2.55783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55612e+04 -1.85139e+03 -1.43782e+05 4.60363e+02 -1.31378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92389e+04 -7.21390e+04 -7.15749e+04 3.26466e+02 6.07522e+02 Constr. rmsd 3.58429e-06 DD step 35999 vol min/aver 0.448 load imb.: force 8.9% pme mesh/force 1.018 Step Time 36000 72.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56628e+03 2.59299e+04 1.64785e+04 1.50805e+02 2.55274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52496e+04 -3.31317e+03 -1.42543e+05 4.55242e+02 -1.30972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90285e+04 -7.19433e+04 -7.14596e+04 3.25307e+02 -1.41010e+02 Constr. rmsd 3.52793e-06 DD step 36999 vol min/aver 0.473 load imb.: force 5.0% pme mesh/force 1.065 Step Time 37000 74.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48421e+03 2.55206e+04 1.66092e+04 1.67923e+02 2.49600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56947e+04 -2.92995e+03 -1.42382e+05 4.84306e+02 -1.31245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.97683e+04 -7.14765e+04 -7.16619e+04 3.29384e+02 -7.42836e+01 Constr. rmsd 3.58479e-06 DD step 37999 vol min/aver 0.479 load imb.: force 8.8% pme mesh/force 1.043 Step Time 38000 76.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62952e+03 2.53958e+04 1.66526e+04 1.81771e+02 2.56762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57988e+04 -3.13750e+03 -1.42474e+05 4.64123e+02 -1.31519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85208e+04 -7.29984e+04 -7.14779e+04 3.22509e+02 -3.74922e+02 Constr. rmsd 3.60413e-06 DD step 38999 vol min/aver 0.489 load imb.: force 6.4% pme mesh/force 1.038 Step Time 39000 78.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37819e+03 2.53041e+04 1.66160e+04 1.54737e+02 2.60676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54890e+04 -2.42625e+03 -1.42826e+05 4.23708e+02 -1.31258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84815e+04 -7.27761e+04 -7.15247e+04 3.22292e+02 -4.25436e+02 Constr. rmsd 3.28488e-06 DD step 39999 vol min/aver 0.518 load imb.: force 7.7% pme mesh/force 1.050 Step Time 40000 80.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50345e+03 2.51551e+04 1.66438e+04 1.75141e+02 2.51713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57331e+04 -2.31862e+03 -1.43938e+05 3.92895e+02 -1.32603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79384e+04 -7.46642e+04 -7.14362e+04 3.19299e+02 -1.35913e+02 Constr. rmsd 3.41089e-06 DD step 40999 vol min/aver 0.530 load imb.: force 6.5% pme mesh/force 1.035 Step Time 41000 82.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73146e+03 2.52589e+04 1.66900e+04 2.06429e+02 2.65014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54164e+04 -2.67198e+03 -1.42630e+05 4.17969e+02 -1.30763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80248e+04 -7.27387e+04 -7.13676e+04 3.19775e+02 -1.48636e+02 Constr. rmsd 3.43288e-06 DD step 41999 vol min/aver 0.500 load imb.: force 6.5% pme mesh/force 1.044 Step Time 42000 84.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30082e+03 2.55208e+04 1.65318e+04 2.31466e+02 2.52079e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56489e+04 -2.31604e+03 -1.43353e+05 4.68687e+02 -1.31744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90507e+04 -7.26930e+04 -7.13887e+04 3.25429e+02 2.20359e+02 Constr. rmsd 3.60467e-06 DD step 42999 vol min/aver 0.523 load imb.: force 8.2% pme mesh/force 1.055 Step Time 43000 86.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53002e+03 2.54642e+04 1.67040e+04 1.80043e+02 2.49936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57231e+04 -2.86054e+03 -1.42934e+05 4.35141e+02 -1.31705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89399e+04 -7.27652e+04 -7.13543e+04 3.24818e+02 4.56217e+01 Constr. rmsd 3.52996e-06 DD step 43999 vol min/aver 0.517 load imb.: force 7.2% pme mesh/force 1.044 Step Time 44000 88.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51399e+03 2.51387e+04 1.65009e+04 2.06336e+02 2.59522e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52879e+04 -2.66350e+03 -1.42552e+05 4.34867e+02 -1.31113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87468e+04 -7.23665e+04 -7.13646e+04 3.23755e+02 3.47325e+02 Constr. rmsd 3.42822e-06 DD step 44999 vol min/aver 0.524 load imb.: force 9.1% pme mesh/force 1.041 Step Time 45000 90.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53074e+03 2.55194e+04 1.65082e+04 1.94947e+02 2.50255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56325e+04 -1.97214e+03 -1.43263e+05 4.41751e+02 -1.31170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88748e+04 -7.22955e+04 -7.13695e+04 3.24460e+02 -2.20618e+02 Constr. rmsd 3.42556e-06 DD step 45999 vol min/aver 0.463 load imb.: force 6.4% pme mesh/force 1.043 Step Time 46000 92.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74528e+03 2.55592e+04 1.67857e+04 1.85515e+02 2.51370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56949e+04 -2.53365e+03 -1.42409e+05 4.38914e+02 -1.30409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87864e+04 -7.16230e+04 -7.12186e+04 3.23973e+02 -4.97078e+01 Constr. rmsd 3.30572e-06 DD step 46999 vol min/aver 0.500 load imb.: force 8.6% pme mesh/force 1.049 Step Time 47000 94.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69490e+03 2.56785e+04 1.64169e+04 2.01607e+02 2.50509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56111e+04 -1.75386e+03 -1.43029e+05 4.43380e+02 -1.30454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89565e+04 -7.14973e+04 -7.13548e+04 3.24910e+02 -1.64277e+02 Constr. rmsd 3.55673e-06 DD step 47999 vol min/aver 0.520 load imb.: force 5.0% pme mesh/force 1.055 Step Time 48000 96.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56136e+03 2.53260e+04 1.69206e+04 1.70013e+02 2.41889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.58295e+04 -2.58665e+03 -1.43035e+05 4.27836e+02 -1.31626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84801e+04 -7.31464e+04 -7.13603e+04 3.22285e+02 -5.74522e+02 Constr. rmsd 3.41580e-06 DD step 48999 vol min/aver 0.505 load imb.: force 7.5% pme mesh/force 1.047 Step Time 49000 98.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47205e+03 2.52991e+04 1.66273e+04 1.90511e+02 2.48805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54574e+04 -2.83924e+03 -1.42391e+05 4.18901e+02 -1.31191e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87133e+04 -7.24782e+04 -7.13249e+04 3.23570e+02 1.50561e+01 Constr. rmsd 3.45275e-06 DD step 49999 vol min/aver 0.494 load imb.: force 5.9% pme mesh/force 1.048 Step Time 50000 100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39823e+03 2.58446e+04 1.66630e+04 1.90956e+02 2.55403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53874e+04 -2.84831e+03 -1.43117e+05 4.56186e+02 -1.31246e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.74034e+04 -7.38421e+04 -7.10481e+04 3.16351e+02 -2.86665e+02 Constr. rmsd 3.24673e-06 DD step 50999 vol min/aver 0.476 load imb.: force 6.2% pme mesh/force 1.051 Step Time 51000 102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65636e+03 2.53995e+04 1.66751e+04 1.88105e+02 2.47757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54011e+04 -2.59116e+03 -1.43287e+05 4.53758e+02 -1.31429e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80232e+04 -7.34057e+04 -7.08872e+04 3.19767e+02 -2.43256e+01 Constr. rmsd 3.49938e-06 DD step 51999 vol min/aver 0.506 load imb.: force 5.6% pme mesh/force 1.051 Step Time 52000 104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52153e+03 2.52288e+04 1.68758e+04 2.11709e+02 2.60633e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55901e+04 -2.81491e+03 -1.42662e+05 4.48140e+02 -1.31175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87358e+04 -7.24393e+04 -7.10800e+04 3.23694e+02 -2.49675e+02 Constr. rmsd 3.54354e-06 DD step 52999 vol min/aver 0.516 load imb.: force 7.8% pme mesh/force 1.019 Step Time 53000 106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53252e+03 2.50312e+04 1.65225e+04 1.73099e+02 2.47388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56164e+04 -2.74554e+03 -1.42606e+05 4.64462e+02 -1.31770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90353e+04 -7.27346e+04 -7.09019e+04 3.25344e+02 4.48649e+02 Constr. rmsd 3.73958e-06 DD step 53999 vol min/aver 0.497 load imb.: force 8.9% pme mesh/force 1.051 Step Time 54000 108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53449e+03 2.56429e+04 1.67066e+04 1.75368e+02 2.48341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55789e+04 -2.03600e+03 -1.43459e+05 4.88389e+02 -1.31042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88529e+04 -7.21895e+04 -7.08322e+04 3.24339e+02 4.85500e+01 Constr. rmsd 3.46832e-06 DD step 54999 vol min/aver 0.501 load imb.: force 5.7% pme mesh/force 1.043 Step Time 55000 110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45196e+03 2.51866e+04 1.65284e+04 1.60382e+02 2.48227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56234e+04 -2.90156e+03 -1.42861e+05 4.32423e+02 -1.32144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90426e+04 -7.31014e+04 -7.08043e+04 3.25385e+02 3.35423e+02 Constr. rmsd 3.47692e-06 DD step 55999 vol min/aver 0.489 load imb.: force 5.3% pme mesh/force 1.037 Step Time 56000 112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35542e+03 2.48517e+04 1.65759e+04 1.68615e+02 2.60867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53508e+04 -2.45370e+03 -1.43747e+05 4.61138e+02 -1.32530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84909e+04 -7.40387e+04 -7.08066e+04 3.22344e+02 5.34938e+02 Constr. rmsd 3.39929e-06 DD step 56999 vol min/aver 0.515 load imb.: force 7.4% pme mesh/force 1.046 Step Time 57000 114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53381e+03 2.54245e+04 1.66403e+04 1.58494e+02 2.47359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.59496e+04 -2.33210e+03 -1.42726e+05 4.16600e+02 -1.31361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86055e+04 -7.27552e+04 -7.07742e+04 3.22976e+02 2.06644e+01 Constr. rmsd 3.54314e-06 DD step 57999 vol min/aver 0.488 load imb.: force 8.5% pme mesh/force 1.059 Step Time 58000 116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50784e+03 2.60416e+04 1.66505e+04 2.13923e+02 2.45986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57824e+04 -2.88197e+03 -1.41933e+05 4.75066e+02 -1.30249e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92713e+04 -7.09777e+04 -7.08372e+04 3.26645e+02 -2.29096e+02 Constr. rmsd 3.42695e-06 DD step 58999 vol min/aver 0.507 load imb.: force 6.5% pme mesh/force 1.042 Step Time 59000 118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60542e+03 2.52537e+04 1.66215e+04 1.95431e+02 2.53971e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57118e+04 -2.38726e+03 -1.43008e+05 4.66737e+02 -1.31424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.95727e+04 -7.18518e+04 -7.07705e+04 3.28306e+02 1.25631e+02 Constr. rmsd 3.60041e-06 DD step 59999 vol min/aver 0.484 load imb.: force 7.4% pme mesh/force 1.043 Step Time 60000 120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65016e+03 2.55968e+04 1.66347e+04 1.89293e+02 2.53904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56020e+04 -2.78785e+03 -1.42082e+05 4.69199e+02 -1.30392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94288e+04 -7.09635e+04 -7.07044e+04 3.27513e+02 -5.74421e+01 Constr. rmsd 3.84794e-06 DD step 60999 vol min/aver 0.481 load imb.: force 5.6% pme mesh/force 1.055 Step Time 61000 122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47569e+03 2.54966e+04 1.67647e+04 1.66581e+02 2.46462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57068e+04 -2.36344e+03 -1.43039e+05 4.49383e+02 -1.31292e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92074e+04 -7.20846e+04 -7.06413e+04 3.26293e+02 -2.92010e+01 Constr. rmsd 3.54941e-06 DD step 61999 vol min/aver 0.500 load imb.: force 5.3% pme mesh/force 1.053 Step Time 62000 124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69536e+03 2.52207e+04 1.67476e+04 1.78106e+02 2.50594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54624e+04 -2.51810e+03 -1.43150e+05 4.69594e+02 -1.31313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90298e+04 -7.22835e+04 -7.04981e+04 3.25314e+02 -2.00344e+02 Constr. rmsd 3.37337e-06 DD step 62999 vol min/aver 0.507 load imb.: force 4.6% pme mesh/force 1.063 Step Time 63000 126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46156e+03 2.50633e+04 1.66678e+04 1.66853e+02 2.56069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52928e+04 -2.52171e+03 -1.43487e+05 4.58186e+02 -1.31923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85555e+04 -7.33672e+04 -7.05862e+04 3.22700e+02 2.97602e+02 Constr. rmsd 3.37828e-06 DD step 63999 vol min/aver 0.535 load imb.: force 6.7% pme mesh/force 1.043 Step Time 64000 128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56094e+03 2.53923e+04 1.66038e+04 1.93493e+02 2.50695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53851e+04 -2.71019e+03 -1.42830e+05 5.04893e+02 -1.31163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89744e+04 -7.21885e+04 -7.05020e+04 3.25009e+02 1.28471e+02 Constr. rmsd 3.47774e-06 DD step 64999 vol min/aver 0.534 load imb.: force 5.9% pme mesh/force 1.037 Step Time 65000 130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45552e+03 2.54325e+04 1.64929e+04 1.96866e+02 2.48887e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52707e+04 -2.65866e+03 -1.43028e+05 4.56570e+02 -1.31434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82159e+04 -7.32178e+04 -7.05157e+04 3.20829e+02 -3.70916e+02 Constr. rmsd 3.46985e-06 DD step 65999 vol min/aver 0.481 load imb.: force 9.1% pme mesh/force 1.020 Step Time 66000 132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52816e+03 2.54335e+04 1.63428e+04 1.83663e+02 2.50989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51158e+04 -3.05252e+03 -1.42596e+05 4.34077e+02 -1.31332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78999e+04 -7.34325e+04 -7.04462e+04 3.19087e+02 -2.61253e+02 Constr. rmsd 3.41476e-06 DD step 66999 vol min/aver 0.458 load imb.: force 6.9% pme mesh/force 1.027 Step Time 67000 134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38140e+03 2.54959e+04 1.66227e+04 1.64146e+02 2.51334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54478e+04 -3.32390e+03 -1.41962e+05 4.43408e+02 -1.31112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90309e+04 -7.20815e+04 -7.04809e+04 3.25320e+02 -2.33262e+02 Constr. rmsd 3.59356e-06 DD step 67999 vol min/aver 0.517 load imb.: force 5.7% pme mesh/force 1.057 Step Time 68000 136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60190e+03 2.57496e+04 1.66777e+04 1.64882e+02 2.44296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55907e+04 -2.70262e+03 -1.42669e+05 4.54094e+02 -1.30871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91674e+04 -7.17038e+04 -7.03066e+04 3.26072e+02 -1.62484e+02 Constr. rmsd 3.64075e-06 DD step 68999 vol min/aver 0.511 load imb.: force 6.0% pme mesh/force 1.036 Step Time 69000 138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50853e+03 2.57399e+04 1.67097e+04 1.95463e+02 2.51932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57478e+04 -2.73342e+03 -1.42114e+05 4.70671e+02 -1.30452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93116e+04 -7.11405e+04 -7.04218e+04 3.26867e+02 1.66129e+02 Constr. rmsd 3.58259e-06 DD step 69999 vol min/aver 0.498 load imb.: force 5.8% pme mesh/force 1.076 Step Time 70000 140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49507e+03 2.57457e+04 1.67211e+04 1.81096e+02 2.57166e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54584e+04 -3.60561e+03 -1.42057e+05 4.55993e+02 -1.30951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88633e+04 -7.20872e+04 -7.02945e+04 3.24396e+02 -4.09880e+02 Constr. rmsd 3.57837e-06 DD step 70999 vol min/aver 0.520 load imb.: force 7.6% pme mesh/force 1.045 Step Time 71000 142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50467e+03 2.54129e+04 1.67076e+04 1.78152e+02 2.46299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53805e+04 -1.95124e+03 -1.43642e+05 4.48019e+02 -1.31259e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87682e+04 -7.24909e+04 -7.01576e+04 3.23872e+02 1.86479e+02 Constr. rmsd 3.58419e-06 DD step 71999 vol min/aver 0.497 load imb.: force 6.0% pme mesh/force 1.054 Step Time 72000 144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61137e+03 2.53865e+04 1.63071e+04 1.79443e+02 2.40426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55949e+04 -3.11484e+03 -1.42378e+05 4.45478e+02 -1.31753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79368e+04 -7.38164e+04 -7.01240e+04 3.19290e+02 -2.47565e+02 Constr. rmsd 3.58835e-06 DD step 72999 vol min/aver 0.504 load imb.: force 6.5% pme mesh/force 1.061 Step Time 73000 146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56480e+03 2.56839e+04 1.65661e+04 1.78196e+02 2.50867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57421e+04 -2.28022e+03 -1.44208e+05 4.71520e+02 -1.32258e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82948e+04 -7.39628e+04 -7.00999e+04 3.21263e+02 -2.45933e+02 Constr. rmsd 3.58044e-06 DD step 73999 vol min/aver 0.508 load imb.: force 6.0% pme mesh/force 1.056 Step Time 74000 148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39680e+03 2.56809e+04 1.66980e+04 1.90736e+02 2.41201e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57203e+04 -2.31695e+03 -1.44257e+05 4.46924e+02 -1.32469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84459e+04 -7.40229e+04 -7.00884e+04 3.22096e+02 2.42096e+02 Constr. rmsd 3.59916e-06 DD step 74999 vol min/aver 0.512 load imb.: force 8.4% pme mesh/force 1.035 Step Time 75000 150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45023e+03 2.53667e+04 1.63926e+04 1.71612e+02 2.51157e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56018e+04 -2.76209e+03 -1.42686e+05 4.43816e+02 -1.31713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90583e+04 -7.26550e+04 -7.01744e+04 3.25471e+02 -8.49292e+01 Constr. rmsd 3.58870e-06 DD step 75999 vol min/aver 0.490 load imb.: force 6.7% pme mesh/force 1.044 Step Time 76000 152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61555e+03 2.58370e+04 1.65747e+04 2.01343e+02 2.47140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51321e+04 -2.36359e+03 -1.43998e+05 4.77824e+02 -1.31315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89140e+04 -7.24015e+04 -7.01121e+04 3.24676e+02 -8.01790e+00 Constr. rmsd 3.48851e-06 DD step 76999 vol min/aver 0.466 load imb.: force 8.3% pme mesh/force 1.037 Step Time 77000 154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54018e+03 2.56236e+04 1.64933e+04 1.90149e+02 2.56234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52890e+04 -2.47692e+03 -1.43482e+05 4.69257e+02 -1.31369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86486e+04 -7.27205e+04 -7.01081e+04 3.23213e+02 -1.40240e+02 Constr. rmsd 3.49162e-06 DD step 77999 vol min/aver 0.515 load imb.: force 8.2% pme mesh/force 1.061 Step Time 78000 156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62141e+03 2.51290e+04 1.65632e+04 2.02015e+02 2.56551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51276e+04 -2.02168e+03 -1.44204e+05 4.43783e+02 -1.31828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89372e+04 -7.28913e+04 -7.00870e+04 3.24804e+02 3.63845e+02 Constr. rmsd 3.58144e-06 DD step 78999 vol min/aver 0.503 load imb.: force 6.1% pme mesh/force 1.064 Step Time 79000 158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49164e+03 2.53060e+04 1.64114e+04 1.97979e+02 2.45800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52574e+04 -2.46055e+03 -1.43472e+05 4.47312e+02 -1.31877e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89957e+04 -7.28816e+04 -7.01280e+04 3.25126e+02 -5.08097e+02 Constr. rmsd 3.53061e-06 DD step 79999 vol min/aver 0.497 load imb.: force 6.0% pme mesh/force 1.049 Step Time 80000 160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48403e+03 2.51196e+04 1.65930e+04 1.82712e+02 2.52409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52464e+04 -2.49372e+03 -1.43161e+05 4.48246e+02 -1.31550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.74829e+04 -7.40669e+04 -7.01200e+04 3.16789e+02 -1.74305e+02 Constr. rmsd 3.47458e-06 DD step 80999 vol min/aver 0.506 load imb.: force 6.6% pme mesh/force 1.061 Step Time 81000 162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58077e+03 2.50814e+04 1.65589e+04 2.04969e+02 2.51323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53497e+04 -2.22945e+03 -1.43699e+05 4.60108e+02 -1.31879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87783e+04 -7.31007e+04 -7.01085e+04 3.23928e+02 -1.84071e+02 Constr. rmsd 3.51428e-06 DD step 81999 vol min/aver 0.508 load imb.: force 4.6% pme mesh/force 1.054 Step Time 82000 164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43925e+03 2.51101e+04 1.64904e+04 1.83498e+02 2.58603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49267e+04 -2.13337e+03 -1.43700e+05 4.71800e+02 -1.31479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85782e+04 -7.29010e+04 -7.02175e+04 3.22825e+02 -1.85191e+01 Constr. rmsd 3.52008e-06 DD step 82999 vol min/aver 0.522 load imb.: force 5.6% pme mesh/force 1.064 Step Time 83000 166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29110e+03 2.54441e+04 1.67177e+04 1.81357e+02 2.47513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53909e+04 -2.68056e+03 -1.43284e+05 4.54294e+02 -1.31792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.77741e+04 -7.40181e+04 -7.01416e+04 3.18394e+02 1.36681e+02 Constr. rmsd 3.55781e-06 DD step 83999 vol min/aver 0.507 load imb.: force 7.5% pme mesh/force 1.054 Step Time 84000 168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45108e+03 2.56400e+04 1.65543e+04 1.58081e+02 2.53197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51269e+04 -3.35740e+03 -1.42203e+05 4.50982e+02 -1.30901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84357e+04 -7.24657e+04 -6.99681e+04 3.22040e+02 -1.58299e+02 Constr. rmsd 3.52620e-06 DD step 84999 vol min/aver 0.478 load imb.: force 4.9% pme mesh/force 1.053 Step Time 85000 170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40082e+03 2.55352e+04 1.64970e+04 1.86026e+02 2.47058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55652e+04 -2.40405e+03 -1.42761e+05 4.41092e+02 -1.31199e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86547e+04 -7.25446e+04 -6.97391e+04 3.23247e+02 4.98956e+02 Constr. rmsd 3.55054e-06 DD step 85999 vol min/aver 0.481 load imb.: force 7.2% pme mesh/force 1.053 Step Time 86000 172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46081e+03 2.53698e+04 1.65207e+04 2.03026e+02 2.56391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51158e+04 -3.21905e+03 -1.42393e+05 4.43751e+02 -1.31166e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93256e+04 -7.18408e+04 -6.97116e+04 3.26944e+02 3.75945e+02 Constr. rmsd 3.41222e-06 DD step 86999 vol min/aver 0.498 load imb.: force 5.2% pme mesh/force 1.070 Step Time 87000 174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59875e+03 2.54195e+04 1.64848e+04 1.74169e+02 2.66503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52313e+04 -2.54820e+03 -1.43236e+05 4.33027e+02 -1.31240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85172e+04 -7.27228e+04 -6.96825e+04 3.22489e+02 1.48176e+02 Constr. rmsd 3.49952e-06 DD step 87999 vol min/aver 0.455 load imb.: force 6.6% pme mesh/force 1.066 Step Time 88000 176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32985e+03 2.56546e+04 1.64990e+04 1.73121e+02 2.41430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48683e+04 -2.67493e+03 -1.43164e+05 4.30469e+02 -1.31205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91927e+04 -7.20128e+04 -6.96581e+04 3.26212e+02 2.25012e+02 Constr. rmsd 3.52762e-06 DD step 88999 vol min/aver 0.427 load imb.: force 11.0% pme mesh/force 1.017 Step Time 89000 178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51785e+03 2.58578e+04 1.65630e+04 1.80416e+02 2.44190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52785e+04 -2.68631e+03 -1.43296e+05 4.86047e+02 -1.31214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87713e+04 -7.24425e+04 -6.96226e+04 3.23889e+02 -3.21957e+02 Constr. rmsd 3.71191e-06 DD step 89999 vol min/aver 0.461 load imb.: force 4.6% pme mesh/force 1.041 Step Time 90000 180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51703e+03 2.52346e+04 1.65105e+04 2.08486e+02 2.49419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50057e+04 -2.68230e+03 -1.43053e+05 4.70317e+02 -1.31306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87757e+04 -7.25305e+04 -6.96566e+04 3.23914e+02 -3.21183e+01 Constr. rmsd 3.42494e-06 DD step 90999 vol min/aver 0.440 load imb.: force 6.7% pme mesh/force 1.056 Step Time 91000 182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60802e+03 2.52677e+04 1.65130e+04 1.88365e+02 2.47906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50717e+04 -2.77851e+03 -1.43293e+05 4.40037e+02 -1.31647e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80884e+04 -7.35588e+04 -6.93573e+04 3.20126e+02 -1.42187e+02 Constr. rmsd 3.41800e-06 DD step 91999 vol min/aver 0.466 load imb.: force 5.9% pme mesh/force 1.050 Step Time 92000 184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51178e+03 2.55997e+04 1.64953e+04 1.75511e+02 2.49270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49950e+04 -2.39797e+03 -1.44166e+05 4.36414e+02 -1.31847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83159e+04 -7.35314e+04 -6.93214e+04 3.21380e+02 -1.56446e+02 Constr. rmsd 3.57541e-06 DD step 92999 vol min/aver 0.421 load imb.: force 5.2% pme mesh/force 1.048 Step Time 93000 186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53107e+03 2.54019e+04 1.65587e+04 1.98706e+02 2.46295e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51362e+04 -2.19227e+03 -1.43888e+05 4.55774e+02 -1.31607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83561e+04 -7.32510e+04 -6.93236e+04 3.21601e+02 -6.19794e+01 Constr. rmsd 3.56605e-06 DD step 93999 vol min/aver 0.441 load imb.: force 8.2% pme mesh/force 1.028 Step Time 94000 188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56460e+03 2.55959e+04 1.65682e+04 1.73345e+02 2.50283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51194e+04 -2.48127e+03 -1.43601e+05 4.37624e+02 -1.31359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92049e+04 -7.21538e+04 -6.94185e+04 3.26279e+02 -4.14379e+02 Constr. rmsd 3.54745e-06 DD step 94999 vol min/aver 0.452 load imb.: force 6.8% pme mesh/force 1.050 Step Time 95000 190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55555e+03 2.53056e+04 1.66701e+04 1.72895e+02 2.51958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50902e+04 -1.94939e+03 -1.43478e+05 4.56655e+02 -1.30837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86854e+04 -7.21513e+04 -6.93532e+04 3.23416e+02 3.59244e+02 Constr. rmsd 3.60674e-06 DD step 95999 vol min/aver 0.482 load imb.: force 4.3% pme mesh/force 1.067 Step Time 96000 192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58291e+03 2.54461e+04 1.65263e+04 1.85850e+02 2.50219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50429e+04 -3.12071e+03 -1.43047e+05 4.38007e+02 -1.31529e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93551e+04 -7.21742e+04 -6.94541e+04 3.27107e+02 -6.01796e+02 Constr. rmsd 3.62296e-06 DD step 96999 vol min/aver 0.498 load imb.: force 6.2% pme mesh/force 1.060 Step Time 97000 194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35570e+03 2.52511e+04 1.65668e+04 1.80807e+02 2.47794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49026e+04 -2.74414e+03 -1.42767e+05 4.40669e+02 -1.31141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92615e+04 -7.18790e+04 -6.94501e+04 3.26591e+02 -1.23216e+02 Constr. rmsd 3.57637e-06 DD step 97999 vol min/aver 0.487 load imb.: force 6.4% pme mesh/force 1.059 Step Time 98000 196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66658e+03 2.56281e+04 1.66209e+04 1.84644e+02 2.54399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52325e+04 -2.33680e+03 -1.42864e+05 4.52620e+02 -1.30337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85934e+04 -7.17434e+04 -6.92048e+04 3.22909e+02 5.01302e+01 Constr. rmsd 3.42551e-06 DD step 98999 vol min/aver 0.476 load imb.: force 7.3% pme mesh/force 1.037 Step Time 99000 198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49794e+03 2.57635e+04 1.66253e+04 1.81563e+02 2.45791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48306e+04 -2.67651e+03 -1.43290e+05 4.49994e+02 -1.30821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92037e+04 -7.16178e+04 -6.92499e+04 3.26272e+02 -3.64226e+02 Constr. rmsd 3.53292e-06 DD step 99999 vol min/aver 0.442 load imb.: force 8.9% pme mesh/force 1.027 Step Time 100000 200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60807e+03 2.57841e+04 1.66843e+04 2.28335e+02 2.56362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52102e+04 -2.44170e+03 -1.42893e+05 4.38974e+02 -1.30238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94113e+04 -7.08265e+04 -6.89946e+04 3.27417e+02 6.08350e+02 Constr. rmsd 3.51300e-06 DD step 100999 vol min/aver 0.469 load imb.: force 7.9% pme mesh/force 1.028 Step Time 101000 202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65335e+03 2.58604e+04 1.66509e+04 1.88122e+02 2.56188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46925e+04 -2.97772e+03 -1.42546e+05 4.78382e+02 -1.29823e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87014e+04 -7.11221e+04 -6.89644e+04 3.23504e+02 -6.02226e+00 Constr. rmsd 3.52994e-06 DD step 101999 vol min/aver 0.481 load imb.: force 6.8% pme mesh/force 1.061 Step Time 102000 204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52237e+03 2.58573e+04 1.66783e+04 1.71869e+02 2.56733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49769e+04 -2.58899e+03 -1.43169e+05 4.38171e+02 -1.30500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88061e+04 -7.16938e+04 -6.87777e+04 3.24081e+02 -1.61860e+01 Constr. rmsd 3.65820e-06 DD step 102999 vol min/aver 0.475 load imb.: force 8.2% pme mesh/force 1.022 Step Time 103000 206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59674e+03 2.52625e+04 1.66649e+04 2.08410e+02 2.62421e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48608e+04 -2.46229e+03 -1.43669e+05 4.32410e+02 -1.31203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90824e+04 -7.21205e+04 -6.90002e+04 3.25604e+02 2.15812e+02 Constr. rmsd 3.47595e-06 DD step 103999 vol min/aver 0.487 load imb.: force 6.8% pme mesh/force 1.040 Step Time 104000 208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48600e+03 2.54977e+04 1.65486e+04 2.11645e+02 2.49612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49511e+04 -2.85944e+03 -1.42809e+05 4.81698e+02 -1.30898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91653e+04 -7.17323e+04 -6.89658e+04 3.26061e+02 -2.26449e+02 Constr. rmsd 3.85785e-06 DD step 104999 vol min/aver 0.500 load imb.: force 6.0% pme mesh/force 1.046 Step Time 105000 210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40392e+03 2.57839e+04 1.66764e+04 1.87430e+02 2.63677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48671e+04 -2.38436e+03 -1.44044e+05 4.12127e+02 -1.31195e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78304e+04 -7.33642e+04 -6.88756e+04 3.18704e+02 3.17140e+02 Constr. rmsd 3.38358e-06 DD step 105999 vol min/aver 0.500 load imb.: force 5.1% pme mesh/force 1.052 Step Time 106000 212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53499e+03 2.57402e+04 1.66750e+04 1.65972e+02 2.52930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51183e+04 -2.96047e+03 -1.43162e+05 4.32779e+02 -1.31163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91073e+04 -7.20555e+04 -6.88914e+04 3.25741e+02 -4.64998e+02 Constr. rmsd 3.50353e-06 DD step 106999 vol min/aver 0.453 load imb.: force 8.8% pme mesh/force 1.042 Step Time 107000 214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69308e+03 2.50465e+04 1.64562e+04 1.72998e+02 2.50880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51176e+04 -2.37672e+03 -1.44391e+05 4.27948e+02 -1.32580e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86150e+04 -7.39645e+04 -6.88941e+04 3.23028e+02 -4.12578e+01 Constr. rmsd 3.46582e-06 DD step 107999 vol min/aver 0.484 load imb.: force 7.7% pme mesh/force 1.050 Step Time 108000 216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41390e+03 2.55493e+04 1.64744e+04 2.40140e+02 2.50306e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52586e+04 -2.28295e+03 -1.43310e+05 4.54334e+02 -1.31216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86998e+04 -7.25166e+04 -6.88407e+04 3.23496e+02 5.37614e+02 Constr. rmsd 3.44256e-06 DD step 108999 vol min/aver 0.483 load imb.: force 7.9% pme mesh/force 1.047 Step Time 109000 218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62950e+03 2.51672e+04 1.67183e+04 1.95249e+02 2.57063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53579e+04 -2.09748e+03 -1.43167e+05 4.13978e+02 -1.30928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86691e+04 -7.22585e+04 -6.88562e+04 3.23326e+02 2.23329e+02 Constr. rmsd 3.60473e-06 DD step 109999 vol min/aver 0.509 load imb.: force 6.4% pme mesh/force 1.040 Step Time 110000 220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48041e+03 2.55277e+04 1.63421e+04 2.23297e+02 2.53183e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50312e+04 -2.22280e+03 -1.43169e+05 4.73705e+02 -1.30843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79665e+04 -7.28770e+04 -6.88837e+04 3.19454e+02 -5.03915e+02 Constr. rmsd 3.29711e-06 DD step 110999 vol min/aver 0.501 load imb.: force 5.6% pme mesh/force 1.053 Step Time 111000 222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35875e+03 2.58525e+04 1.67963e+04 1.88006e+02 2.49202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53667e+04 -2.82787e+03 -1.42772e+05 4.58412e+02 -1.30821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93595e+04 -7.14612e+04 -6.87732e+04 3.27131e+02 5.60628e+00 Constr. rmsd 3.28101e-06 DD step 111999 vol min/aver 0.515 load imb.: force 6.9% pme mesh/force 1.067 Step Time 112000 224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57702e+03 2.54436e+04 1.65138e+04 1.74857e+02 2.53393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51692e+04 -2.55924e+03 -1.43299e+05 4.54343e+02 -1.31330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79728e+04 -7.33572e+04 -6.87504e+04 3.19489e+02 3.02734e+02 Constr. rmsd 3.32591e-06 DD step 112999 vol min/aver 0.492 load imb.: force 6.7% pme mesh/force 1.044 Step Time 113000 226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51619e+03 2.56595e+04 1.64339e+04 1.92298e+02 2.53097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50835e+04 -1.46403e+03 -1.44539e+05 4.66877e+02 -1.31287e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81332e+04 -7.31537e+04 -6.87730e+04 3.20373e+02 3.74770e+02 Constr. rmsd 3.52745e-06 DD step 113999 vol min/aver 0.498 load imb.: force 8.7% pme mesh/force 1.032 Step Time 114000 228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46270e+03 2.56227e+04 1.66265e+04 1.68950e+02 2.51983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54166e+04 -2.64077e+03 -1.42715e+05 4.62076e+02 -1.30909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85934e+04 -7.23161e+04 -6.87166e+04 3.22909e+02 -1.85054e+02 Constr. rmsd 3.46633e-06 DD step 114999 vol min/aver 0.523 load imb.: force 7.1% pme mesh/force 1.048 Step Time 115000 230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46779e+03 2.54280e+04 1.66545e+04 1.86400e+02 2.51950e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53421e+04 -2.47734e+03 -1.43239e+05 4.62395e+02 -1.31340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87905e+04 -7.25490e+04 -6.85703e+04 3.23995e+02 1.14987e+02 Constr. rmsd 3.48232e-06 DD step 115999 vol min/aver 0.503 load imb.: force 4.9% pme mesh/force 1.063 Step Time 116000 232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49341e+03 2.54601e+04 1.65685e+04 1.93906e+02 2.43446e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49991e+04 -2.85917e+03 -1.43512e+05 4.47545e+02 -1.31772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91008e+04 -7.26712e+04 -6.85243e+04 3.25705e+02 -4.71501e+02 Constr. rmsd 3.47973e-06 DD step 116999 vol min/aver 0.489 load imb.: force 6.7% pme mesh/force 1.051 Step Time 117000 234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34517e+03 2.53806e+04 1.66826e+04 2.47205e+02 2.56658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50874e+04 -2.10384e+03 -1.43458e+05 4.57434e+02 -1.30970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85436e+04 -7.24260e+04 -6.84306e+04 3.22635e+02 1.24573e+02 Constr. rmsd 3.49645e-06 DD step 117999 vol min/aver 0.491 load imb.: force 7.4% pme mesh/force 1.048 Step Time 118000 236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37214e+03 2.56551e+04 1.65069e+04 1.46724e+02 2.45655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47006e+04 -2.81274e+03 -1.43909e+05 4.65559e+02 -1.31820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83204e+04 -7.34992e+04 -6.86155e+04 3.21405e+02 -2.87880e+02 Constr. rmsd 3.58303e-06 DD step 118999 vol min/aver 0.511 load imb.: force 6.2% pme mesh/force 1.048 Step Time 119000 238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44720e+03 2.51427e+04 1.66628e+04 1.67333e+02 2.51962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52788e+04 -3.08777e+03 -1.42968e+05 4.30561e+02 -1.31964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86388e+04 -7.33252e+04 -6.84491e+04 3.23159e+02 -5.15780e+02 Constr. rmsd 3.51266e-06 DD step 119999 vol min/aver 0.496 load imb.: force 6.8% pme mesh/force 1.045 Step Time 120000 240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36027e+03 2.51534e+04 1.64878e+04 1.78955e+02 2.57100e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48698e+04 -2.54233e+03 -1.44147e+05 4.37416e+02 -1.32370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83612e+04 -7.40091e+04 -6.84580e+04 3.21629e+02 2.34794e+02 Constr. rmsd 3.48146e-06 DD step 120999 vol min/aver 0.500 load imb.: force 8.9% pme mesh/force 1.034 Step Time 121000 242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63262e+03 2.54873e+04 1.65299e+04 1.95484e+02 2.43656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51636e+04 -2.07877e+03 -1.44649e+05 4.63201e+02 -1.32146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78396e+04 -7.43063e+04 -6.82732e+04 3.18755e+02 -2.37280e+02 Constr. rmsd 3.19925e-06 DD step 121999 vol min/aver 0.510 load imb.: force 5.1% pme mesh/force 1.045 Step Time 122000 244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28575e+03 2.51294e+04 1.66834e+04 1.47759e+02 2.52777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51601e+04 -2.50454e+03 -1.44188e+05 4.30337e+02 -1.32648e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.77788e+04 -7.48692e+04 -6.82175e+04 3.18420e+02 -4.36907e+02 Constr. rmsd 3.50601e-06 DD step 122999 vol min/aver 0.518 load imb.: force 8.6% pme mesh/force 1.038 Step Time 123000 246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48260e+03 2.49428e+04 1.64805e+04 1.80829e+02 2.48910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52036e+04 -2.52802e+03 -1.44692e+05 4.25398e+02 -1.33423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80950e+04 -7.53278e+04 -6.80244e+04 3.20162e+02 1.23697e+02 Constr. rmsd 3.47414e-06 DD step 123999 vol min/aver 0.554 load imb.: force 6.6% pme mesh/force 1.041 Step Time 124000 248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49040e+03 2.50485e+04 1.64434e+04 1.84850e+02 2.46848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49886e+04 -1.74548e+03 -1.45135e+05 4.69428e+02 -1.32764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.75663e+04 -7.51975e+04 -6.80629e+04 3.17249e+02 6.80486e+01 Constr. rmsd 3.45594e-06 DD step 124999 vol min/aver 0.501 load imb.: force 8.2% pme mesh/force 1.027 Step Time 125000 250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54191e+03 2.51999e+04 1.63920e+04 1.65164e+02 2.50775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49472e+04 -2.68451e+03 -1.43752e+05 4.47130e+02 -1.32130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94140e+04 -7.27164e+04 -6.80710e+04 3.27431e+02 4.16071e+02 Constr. rmsd 3.62895e-06 DD step 125999 vol min/aver 0.516 load imb.: force 8.0% pme mesh/force 1.056 Step Time 126000 252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54109e+03 2.54127e+04 1.63990e+04 1.79460e+02 2.46188e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49206e+04 -1.95163e+03 -1.44763e+05 4.60075e+02 -1.32181e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87150e+04 -7.34664e+04 -6.79868e+04 3.23579e+02 1.39598e+02 Constr. rmsd 3.33512e-06 DD step 126999 vol min/aver 0.493 load imb.: force 8.8% pme mesh/force 1.029 Step Time 127000 254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39786e+03 2.59293e+04 1.64765e+04 1.78848e+02 2.44718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49784e+04 -2.75902e+03 -1.43808e+05 4.58203e+02 -1.31657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81987e+04 -7.34583e+04 -6.78109e+04 3.20734e+02 7.79799e+01 Constr. rmsd 3.44688e-06 DD step 127999 vol min/aver 0.508 load imb.: force 6.4% pme mesh/force 1.038 Step Time 128000 256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56434e+03 2.51148e+04 1.64718e+04 1.93497e+02 2.52393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49089e+04 -2.46054e+03 -1.43907e+05 4.64431e+02 -1.31944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84049e+04 -7.35387e+04 -6.78245e+04 3.21870e+02 3.39869e+02 Constr. rmsd 3.40719e-06 DD step 128999 vol min/aver 0.511 load imb.: force 9.2% pme mesh/force 1.033 Step Time 129000 258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58199e+03 2.54247e+04 1.65713e+04 1.97461e+02 2.59203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51254e+04 -2.34695e+03 -1.44085e+05 4.79443e+02 -1.31710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88967e+04 -7.28135e+04 -6.78048e+04 3.24580e+02 3.92770e+02 Constr. rmsd 3.62241e-06 DD step 129999 vol min/aver 0.511 load imb.: force 7.1% pme mesh/force 1.029 Step Time 130000 260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62851e+03 2.51567e+04 1.61757e+04 1.98276e+02 2.41951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48015e+04 -2.25188e+03 -1.44275e+05 4.65207e+02 -1.32284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86155e+04 -7.36687e+04 -6.79182e+04 3.23031e+02 1.35549e+02 Constr. rmsd 3.53026e-06 DD step 130999 vol min/aver 0.517 load imb.: force 6.0% pme mesh/force 1.039 Step Time 131000 262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55787e+03 2.55453e+04 1.64226e+04 2.09639e+02 2.55813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52834e+04 -2.23155e+03 -1.43930e+05 4.65116e+02 -1.31687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88561e+04 -7.28305e+04 -6.79383e+04 3.24357e+02 3.36848e+02 Constr. rmsd 3.64566e-06 DD step 131999 vol min/aver 0.488 load imb.: force 7.6% pme mesh/force 1.066 Step Time 132000 264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25930e+03 2.55923e+04 1.65536e+04 2.13460e+02 2.59635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54643e+04 -2.79707e+03 -1.42853e+05 4.73417e+02 -1.31426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93922e+04 -7.20341e+04 -6.81138e+04 3.27311e+02 4.42590e+02 Constr. rmsd 3.53708e-06 DD step 132999 vol min/aver 0.494 load imb.: force 7.5% pme mesh/force 1.027 Step Time 133000 266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32271e+03 2.56305e+04 1.64729e+04 1.94954e+02 2.54447e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51920e+04 -2.35615e+03 -1.43366e+05 4.43678e+02 -1.31305e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84878e+04 -7.28174e+04 -6.80426e+04 3.22327e+02 5.68657e+02 Constr. rmsd 3.48283e-06 DD step 133999 vol min/aver 0.482 load imb.: force 7.0% pme mesh/force 1.046 Step Time 134000 268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48907e+03 2.58225e+04 1.65732e+04 2.10811e+02 2.50213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52546e+04 -2.60221e+03 -1.42832e+05 5.01130e+02 -1.30590e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.97543e+04 -7.08359e+04 -6.78944e+04 3.29307e+02 2.79372e+02 Constr. rmsd 3.50534e-06 DD step 134999 vol min/aver 0.468 load imb.: force 7.9% pme mesh/force 1.033 Step Time 135000 270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39391e+03 2.54351e+04 1.67771e+04 2.04624e+02 2.55746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51084e+04 -2.61727e+03 -1.43134e+05 4.22421e+02 -1.31069e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85476e+04 -7.25213e+04 -6.79253e+04 3.22656e+02 5.50809e+02 Constr. rmsd 3.40675e-06 DD step 135999 vol min/aver 0.473 load imb.: force 4.7% pme mesh/force 1.051 Step Time 136000 272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57240e+03 2.57157e+04 1.66384e+04 1.91195e+02 2.54283e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51897e+04 -2.31578e+03 -1.43885e+05 4.35151e+02 -1.31295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93867e+04 -7.19080e+04 -6.79349e+04 3.27281e+02 -1.35337e+02 Constr. rmsd 3.44380e-06 DD step 136999 vol min/aver 0.479 load imb.: force 7.1% pme mesh/force 1.051 Step Time 137000 274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47978e+03 2.56049e+04 1.64223e+04 2.35930e+02 2.51028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50218e+04 -2.65887e+03 -1.42619e+05 4.45016e+02 -1.30601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89000e+04 -7.17014e+04 -6.80998e+04 3.24599e+02 2.00234e+02 Constr. rmsd 3.44133e-06 DD step 137999 vol min/aver 0.457 load imb.: force 5.8% pme mesh/force 1.062 Step Time 138000 276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75899e+03 2.56637e+04 1.65824e+04 1.88202e+02 2.53381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50166e+04 -2.82031e+03 -1.42107e+05 4.83551e+02 -1.29733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87983e+04 -7.09350e+04 -6.81164e+04 3.24038e+02 2.07769e+02 Constr. rmsd 3.53278e-06 DD step 138999 vol min/aver 0.467 load imb.: force 7.8% pme mesh/force 1.043 Step Time 139000 278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49702e+03 2.52265e+04 1.65500e+04 2.01270e+02 2.50496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48914e+04 -2.47288e+03 -1.42774e+05 4.39634e+02 -1.30719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.97623e+04 -7.09564e+04 -6.78875e+04 3.29351e+02 5.53033e+02 Constr. rmsd 3.43133e-06 DD step 139999 vol min/aver 0.510 load imb.: force 5.4% pme mesh/force 1.061 Step Time 140000 280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33521e+03 2.55678e+04 1.66044e+04 1.81312e+02 2.49924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50691e+04 -2.39788e+03 -1.43053e+05 4.40936e+02 -1.30892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89844e+04 -7.19072e+04 -6.79949e+04 3.25064e+02 1.90712e+02 Constr. rmsd 3.45335e-06 DD step 140999 vol min/aver 0.486 load imb.: force 8.4% pme mesh/force 1.040 Step Time 141000 282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48976e+03 2.56769e+04 1.65075e+04 1.74323e+02 2.47105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51953e+04 -2.56081e+03 -1.43144e+05 4.56888e+02 -1.31124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91840e+04 -7.19402e+04 -6.77932e+04 3.26164e+02 -9.99238e+01 Constr. rmsd 3.63752e-06 DD step 141999 vol min/aver 0.404 load imb.: force 6.1% pme mesh/force 1.047 Step Time 142000 284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30728e+03 2.54083e+04 1.64904e+04 2.15649e+02 2.43554e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48088e+04 -3.12813e+03 -1.42903e+05 4.53372e+02 -1.31530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87376e+04 -7.27922e+04 -6.79106e+04 3.23703e+02 -4.30459e+02 Constr. rmsd 3.66371e-06 DD step 142999 vol min/aver 0.451 load imb.: force 7.6% pme mesh/force 1.033 Step Time 143000 286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42384e+03 2.56953e+04 1.67850e+04 1.67868e+02 2.43146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54068e+04 -2.40554e+03 -1.43676e+05 4.77728e+02 -1.31507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80790e+04 -7.34280e+04 -6.78677e+04 3.20074e+02 -2.87453e+02 Constr. rmsd 3.44794e-06 DD step 143999 vol min/aver 0.468 load imb.: force 7.5% pme mesh/force 1.044 Step Time 144000 288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41300e+03 2.54294e+04 1.65715e+04 1.64471e+02 2.51760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49744e+04 -2.25713e+03 -1.43637e+05 4.58228e+02 -1.31314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79627e+04 -7.33517e+04 -6.76714e+04 3.19433e+02 1.56250e+02 Constr. rmsd 3.40447e-06 DD step 144999 vol min/aver 0.453 load imb.: force 5.8% pme mesh/force 1.041 Step Time 145000 290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47071e+03 2.55722e+04 1.67261e+04 1.77507e+02 2.58571e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48809e+04 -1.87004e+03 -1.43959e+05 4.63962e+02 -1.30714e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87066e+04 -7.20073e+04 -6.76599e+04 3.23533e+02 2.75916e+02 Constr. rmsd 3.51455e-06 DD step 145999 vol min/aver 0.477 load imb.: force 7.8% pme mesh/force 1.059 Step Time 146000 292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45472e+03 2.59119e+04 1.64316e+04 1.79796e+02 2.41399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49887e+04 -2.77237e+03 -1.43771e+05 4.56422e+02 -1.31683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87231e+04 -7.29603e+04 -6.76949e+04 3.23624e+02 -3.32267e+02 Constr. rmsd 3.56764e-06 DD step 146999 vol min/aver 0.481 load imb.: force 7.5% pme mesh/force 1.034 Step Time 147000 294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46694e+03 2.56471e+04 1.65923e+04 1.78951e+02 2.57754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47262e+04 -2.23575e+03 -1.44514e+05 4.79607e+02 -1.31534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79496e+04 -7.35839e+04 -6.74941e+04 3.19361e+02 -3.71630e+02 Constr. rmsd 3.39621e-06 DD step 147999 vol min/aver 0.453 load imb.: force 8.7% pme mesh/force 1.046 Step Time 148000 296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53123e+03 2.53458e+04 1.63309e+04 1.51502e+02 2.50272e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47348e+04 -2.17370e+03 -1.44361e+05 4.28239e+02 -1.31979e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85259e+04 -7.34530e+04 -6.73171e+04 3.22537e+02 -2.65324e+02 Constr. rmsd 3.53400e-06 DD step 148999 vol min/aver 0.494 load imb.: force 7.2% pme mesh/force 1.029 Step Time 149000 298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61101e+03 2.52893e+04 1.66462e+04 1.73079e+02 2.45280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49821e+04 -2.77361e+03 -1.43918e+05 4.51669e+02 -1.32050e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85257e+04 -7.35241e+04 -6.71990e+04 3.22536e+02 1.71284e+02 Constr. rmsd 3.38265e-06 DD step 149999 vol min/aver 0.464 load imb.: force 5.5% pme mesh/force 1.030 Step Time 150000 300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50725e+03 2.55093e+04 1.66062e+04 2.20475e+02 2.43351e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50763e+04 -2.39753e+03 -1.43866e+05 4.58967e+02 -1.31604e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81187e+04 -7.34852e+04 -6.74351e+04 3.20293e+02 2.32594e+01 Constr. rmsd 3.43409e-06 DD step 150999 vol min/aver 0.467 load imb.: force 7.3% pme mesh/force 1.042 Step Time 151000 302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49624e+03 2.60595e+04 1.66394e+04 1.93834e+02 2.42304e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51601e+04 -2.19748e+03 -1.43726e+05 4.24125e+02 -1.30848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86782e+04 -7.21696e+04 -6.73440e+04 3.23376e+02 1.18312e+01 Constr. rmsd 3.32424e-06 DD step 151999 vol min/aver 0.476 load imb.: force 8.0% pme mesh/force 1.032 Step Time 152000 304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56298e+03 2.58273e+04 1.63817e+04 1.68791e+02 2.49558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50728e+04 -2.31710e+03 -1.43510e+05 4.66105e+02 -1.30998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88388e+04 -7.21587e+04 -6.72443e+04 3.24262e+02 5.24011e+01 Constr. rmsd 3.46167e-06 DD step 152999 vol min/aver 0.484 load imb.: force 7.4% pme mesh/force 1.062 Step Time 153000 306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64242e+03 2.56531e+04 1.65514e+04 1.80748e+02 2.43715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52050e+04 -3.04643e+03 -1.43047e+05 4.64663e+02 -1.31369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83081e+04 -7.30605e+04 -6.72126e+04 3.21337e+02 -9.63221e+01 Constr. rmsd 3.36295e-06 DD step 153999 vol min/aver 0.457 load imb.: force 6.0% pme mesh/force 1.043 Step Time 154000 308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53301e+03 2.54761e+04 1.65302e+04 1.73371e+02 2.52972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52054e+04 -2.40564e+03 -1.43676e+05 4.34921e+02 -1.31609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85143e+04 -7.30950e+04 -6.73933e+04 3.22473e+02 -3.71523e+01 Constr. rmsd 3.42699e-06 DD step 154999 vol min/aver 0.480 load imb.: force 7.3% pme mesh/force 1.032 Step Time 155000 310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49336e+03 2.56717e+04 1.63736e+04 1.50519e+02 2.47462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52809e+04 -2.33743e+03 -1.43220e+05 4.44285e+02 -1.31231e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93168e+04 -7.19138e+04 -6.72254e+04 3.26896e+02 -1.24605e+02 Constr. rmsd 3.59008e-06 DD step 155999 vol min/aver 0.493 load imb.: force 5.4% pme mesh/force 1.057 Step Time 156000 312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43634e+03 2.55459e+04 1.65275e+04 1.29755e+02 2.63401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48898e+04 -3.28280e+03 -1.42984e+05 4.26527e+02 -1.31457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87150e+04 -7.27416e+04 -6.70943e+04 3.23579e+02 3.11185e+02 Constr. rmsd 3.56198e-06 DD step 156999 vol min/aver 0.484 load imb.: force 5.8% pme mesh/force 1.057 Step Time 157000 314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50439e+03 2.54497e+04 1.64342e+04 1.99948e+02 2.46134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49981e+04 -2.86248e+03 -1.42746e+05 4.58348e+02 -1.31099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84609e+04 -7.26383e+04 -6.71671e+04 3.22179e+02 -5.75726e+02 Constr. rmsd 3.56246e-06 DD step 157999 vol min/aver 0.477 load imb.: force 6.0% pme mesh/force 1.048 Step Time 158000 316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52092e+03 2.53003e+04 1.67151e+04 1.90941e+02 2.50862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55052e+04 -2.66204e+03 -1.43361e+05 4.36321e+02 -1.31856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83517e+04 -7.35040e+04 -6.71778e+04 3.21577e+02 4.76671e+02 Constr. rmsd 3.31309e-06 DD step 158999 vol min/aver 0.441 load imb.: force 5.3% pme mesh/force 1.055 Step Time 159000 318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62085e+03 2.57922e+04 1.65401e+04 1.62732e+02 2.54606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51805e+04 -2.51391e+03 -1.43109e+05 4.55479e+02 -1.30686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85436e+04 -7.21421e+04 -6.70743e+04 3.22634e+02 2.06655e+02 Constr. rmsd 3.40757e-06 DD step 159999 vol min/aver 0.445 load imb.: force 5.3% pme mesh/force 1.055 Step Time 160000 320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48701e+03 2.56261e+04 1.63928e+04 1.51693e+02 2.48759e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52246e+04 -2.91896e+03 -1.42953e+05 4.19679e+02 -1.31532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89942e+04 -7.25379e+04 -6.70191e+04 3.25118e+02 -2.05363e+01 Constr. rmsd 3.48543e-06 DD step 160999 vol min/aver 0.448 load imb.: force 7.8% pme mesh/force 1.050 Step Time 161000 322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58995e+03 2.57351e+04 1.66167e+04 1.60486e+02 2.54180e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54414e+04 -2.00532e+03 -1.43602e+05 4.67595e+02 -1.30937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86792e+04 -7.22582e+04 -6.70110e+04 3.23382e+02 2.52683e+02 Constr. rmsd 3.61956e-06 DD step 161999 vol min/aver 0.504 load imb.: force 5.6% pme mesh/force 1.057 Step Time 162000 324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55716e+03 2.61528e+04 1.64917e+04 1.78976e+02 2.46176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51903e+04 -2.14505e+03 -1.42301e+05 4.48888e+02 -1.29345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.99726e+04 -6.93721e+04 -6.69814e+04 3.30510e+02 1.81374e+02 Constr. rmsd 3.67274e-06 DD step 162999 vol min/aver 0.481 load imb.: force 5.7% pme mesh/force 1.063 Step Time 163000 326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51810e+03 2.55704e+04 1.63458e+04 1.72422e+02 2.51131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50385e+04 -2.92303e+03 -1.42510e+05 4.52663e+02 -1.30901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89269e+04 -7.19743e+04 -6.69922e+04 3.24747e+02 -3.17344e+02 Constr. rmsd 3.48480e-06 DD step 163999 vol min/aver 0.498 load imb.: force 6.2% pme mesh/force 1.057 Step Time 164000 328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41740e+03 2.52190e+04 1.64822e+04 1.74879e+02 2.64358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49133e+04 -2.40184e+03 -1.43806e+05 3.98606e+02 -1.31785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88595e+04 -7.29258e+04 -6.69387e+04 3.24375e+02 4.99283e+02 Constr. rmsd 3.57776e-06 DD step 164999 vol min/aver 0.477 load imb.: force 11.8% pme mesh/force 1.021 Step Time 165000 330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63479e+03 2.57869e+04 1.65247e+04 1.92153e+02 2.45002e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49877e+04 -2.30055e+03 -1.43890e+05 4.27832e+02 -1.31162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85876e+04 -7.25747e+04 -6.68941e+04 3.22877e+02 -3.44497e+02 Constr. rmsd 3.63036e-06 DD step 165999 vol min/aver 0.478 load imb.: force 6.9% pme mesh/force 1.039 Step Time 166000 332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46777e+03 2.54787e+04 1.65858e+04 1.84032e+02 2.47984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51579e+04 -3.10185e+03 -1.43117e+05 4.15038e+02 -1.31766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84548e+04 -7.33108e+04 -6.67051e+04 3.22145e+02 -7.43145e+01 Constr. rmsd 3.61833e-06 DD step 166999 vol min/aver 0.487 load imb.: force 8.3% pme mesh/force 1.046 Step Time 167000 334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33035e+03 2.49939e+04 1.64376e+04 1.83623e+02 2.53855e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51717e+04 -2.42204e+03 -1.43999e+05 4.25438e+02 -1.32683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83775e+04 -7.43057e+04 -6.68345e+04 3.21719e+02 -8.06473e+00 Constr. rmsd 3.51099e-06 DD step 167999 vol min/aver 0.476 load imb.: force 7.2% pme mesh/force 1.061 Step Time 168000 336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67254e+03 2.51772e+04 1.66464e+04 1.77079e+02 2.47985e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51079e+04 -2.54594e+03 -1.43205e+05 4.36249e+02 -1.31270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83649e+04 -7.29046e+04 -6.67321e+04 3.21650e+02 -2.36573e+02 Constr. rmsd 3.50515e-06 DD step 168999 vol min/aver 0.498 load imb.: force 9.7% pme mesh/force 1.020 Step Time 169000 338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59886e+03 2.57206e+04 1.65914e+04 1.83703e+02 2.50537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48949e+04 -2.82131e+03 -1.43584e+05 4.48327e+02 -1.31252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90176e+04 -7.22346e+04 -6.68131e+04 3.25247e+02 -8.36235e+01 Constr. rmsd 3.50432e-06 DD step 169999 vol min/aver 0.474 load imb.: force 5.3% pme mesh/force 1.047 Step Time 170000 340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46176e+03 2.52502e+04 1.66624e+04 1.83269e+02 2.46185e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50354e+04 -3.01207e+03 -1.43406e+05 4.24092e+02 -1.32010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80255e+04 -7.39844e+04 -6.68902e+04 3.19779e+02 -3.82976e+02 Constr. rmsd 3.53050e-06 DD step 170999 vol min/aver 0.494 load imb.: force 7.9% pme mesh/force 1.056 Step Time 171000 342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66680e+03 2.53349e+04 1.65313e+04 1.71157e+02 2.44941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51325e+04 -2.25714e+03 -1.43468e+05 4.60168e+02 -1.31244e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89440e+04 -7.23001e+04 -6.69212e+04 3.24841e+02 -5.53298e+01 Constr. rmsd 3.58825e-06 DD step 171999 vol min/aver 0.463 load imb.: force 6.8% pme mesh/force 1.033 Step Time 172000 344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39290e+03 2.56053e+04 1.64389e+04 2.33233e+02 2.47547e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54490e+04 -2.73274e+03 -1.43100e+05 4.83612e+02 -1.31652e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84459e+04 -7.32061e+04 -6.67621e+04 3.22096e+02 -8.49070e+01 Constr. rmsd 3.37363e-06 DD step 172999 vol min/aver 0.491 load imb.: force 6.4% pme mesh/force 1.059 Step Time 173000 346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56640e+03 2.56876e+04 1.64279e+04 1.97021e+02 2.54196e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52204e+04 -1.96441e+03 -1.43770e+05 4.23531e+02 -1.31110e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.76628e+04 -7.34473e+04 -6.66947e+04 3.17780e+02 -4.09036e+01 Constr. rmsd 3.34715e-06 DD step 173999 vol min/aver 0.498 load imb.: force 6.2% pme mesh/force 1.062 Step Time 174000 348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52317e+03 2.52223e+04 1.65382e+04 1.64035e+02 2.54694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54092e+04 -3.05490e+03 -1.42945e+05 4.46470e+02 -1.31968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81619e+04 -7.38063e+04 -6.66651e+04 3.20531e+02 2.58265e+02 Constr. rmsd 3.40930e-06 DD step 174999 vol min/aver 0.498 load imb.: force 5.7% pme mesh/force 1.056 Step Time 175000 350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45833e+03 2.60186e+04 1.65269e+04 1.77097e+02 2.52298e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51192e+04 -1.98813e+03 -1.43723e+05 4.07320e+02 -1.30719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85949e+04 -7.21242e+04 -6.64939e+04 3.22917e+02 -1.10810e+02 Constr. rmsd 3.56340e-06 DD step 175999 vol min/aver 0.492 load imb.: force 6.4% pme mesh/force 1.035 Step Time 176000 352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69066e+03 2.58950e+04 1.65054e+04 1.73894e+02 2.49357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50110e+04 -2.97357e+03 -1.43323e+05 4.97588e+02 -1.31052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86046e+04 -7.24470e+04 -6.63426e+04 3.22971e+02 -1.15995e+02 Constr. rmsd 3.64175e-06 DD step 176999 vol min/aver 0.489 load imb.: force 5.9% pme mesh/force 1.071 Step Time 177000 354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55092e+03 2.55090e+04 1.65547e+04 2.00930e+02 2.45945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52378e+04 -2.06196e+03 -1.44328e+05 4.27031e+02 -1.31925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92175e+04 -7.27079e+04 -6.62426e+04 3.26348e+02 3.52702e+02 Constr. rmsd 3.45122e-06 DD step 177999 vol min/aver 0.504 load imb.: force 5.4% pme mesh/force 1.053 Step Time 178000 356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49111e+03 2.54850e+04 1.64460e+04 1.52279e+02 2.44417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52250e+04 -2.51043e+03 -1.43780e+05 4.57485e+02 -1.32039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80859e+04 -7.39533e+04 -6.62273e+04 3.20112e+02 -4.09716e+02 Constr. rmsd 3.55358e-06 DD step 178999 vol min/aver 0.495 load imb.: force 5.9% pme mesh/force 1.042 Step Time 179000 358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40546e+03 2.57166e+04 1.66381e+04 1.99836e+02 2.59558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49504e+04 -2.55288e+03 -1.44309e+05 4.20534e+02 -1.31836e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.77061e+04 -7.41298e+04 -6.61790e+04 3.18019e+02 6.78954e+02 Constr. rmsd 3.29708e-06 DD step 179999 vol min/aver 0.453 load imb.: force 6.6% pme mesh/force 1.058 Step Time 180000 360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36124e+03 2.52961e+04 1.63814e+04 1.93012e+02 2.42082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51022e+04 -2.41307e+03 -1.43393e+05 4.58041e+02 -1.31798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.77363e+04 -7.40618e+04 -6.64055e+04 3.18185e+02 -4.21154e+02 Constr. rmsd 3.42286e-06 DD step 180999 vol min/aver 0.464 load imb.: force 7.0% pme mesh/force 1.053 Step Time 181000 362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54926e+03 2.57114e+04 1.65384e+04 1.68284e+02 2.41814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50064e+04 -1.69362e+03 -1.44871e+05 4.58613e+02 -1.31727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78136e+04 -7.39132e+04 -6.63254e+04 3.18611e+02 -1.30324e+02 Constr. rmsd 3.44693e-06 DD step 181999 vol min/aver 0.452 load imb.: force 8.6% pme mesh/force 1.031 Step Time 182000 364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46750e+03 2.51984e+04 1.65354e+04 2.00198e+02 2.59427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50839e+04 -1.71467e+03 -1.44429e+05 4.17587e+02 -1.31815e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81701e+04 -7.36444e+04 -6.62620e+04 3.20576e+02 6.31804e+02 Constr. rmsd 3.55485e-06 DD step 182999 vol min/aver 0.487 load imb.: force 4.8% pme mesh/force 1.044 Step Time 183000 366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51559e+03 2.54869e+04 1.67493e+04 1.74887e+02 2.50955e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51426e+04 -3.08373e+03 -1.43198e+05 4.28622e+02 -1.31559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92078e+04 -7.23514e+04 -6.61015e+04 3.26295e+02 -4.34354e+02 Constr. rmsd 3.42676e-06 DD step 183999 vol min/aver 0.512 load imb.: force 7.1% pme mesh/force 1.028 Step Time 184000 368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42457e+03 2.58418e+04 1.66277e+04 2.01879e+02 2.57647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48713e+04 -2.46933e+03 -1.43466e+05 4.42370e+02 -1.30692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93400e+04 -7.13516e+04 -6.60496e+04 3.27023e+02 9.16202e+01 Constr. rmsd 3.53091e-06 DD step 184999 vol min/aver 0.464 load imb.: force 5.4% pme mesh/force 1.063 Step Time 185000 370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71464e+03 2.50025e+04 1.65937e+04 1.52627e+02 2.54214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51764e+04 -1.77518e+03 -1.44273e+05 4.69158e+02 -1.31750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.96015e+04 -7.21485e+04 -6.60137e+04 3.28465e+02 4.47807e+02 Constr. rmsd 3.49878e-06 DD step 185999 vol min/aver 0.482 load imb.: force 6.8% pme mesh/force 1.044 Step Time 186000 372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46003e+03 2.52931e+04 1.66790e+04 1.98776e+02 2.45676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54271e+04 -1.61484e+03 -1.44558e+05 4.30273e+02 -1.32082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80644e+04 -7.40175e+04 -6.59971e+04 3.19994e+02 2.38984e+02 Constr. rmsd 3.50929e-06 DD step 186999 vol min/aver 0.505 load imb.: force 7.1% pme mesh/force 1.033 Step Time 187000 374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43859e+03 2.57948e+04 1.67029e+04 1.89805e+02 2.56203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51026e+04 -2.61564e+03 -1.43308e+05 4.67586e+02 -1.30871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81473e+04 -7.27232e+04 -6.60176e+04 3.20451e+02 1.12575e+02 Constr. rmsd 3.57112e-06 DD step 187999 vol min/aver 0.492 load imb.: force 7.6% pme mesh/force 1.030 Step Time 188000 376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56114e+03 2.57701e+04 1.67300e+04 1.71870e+02 2.51009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52420e+04 -2.20320e+03 -1.43419e+05 4.35644e+02 -1.30686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88672e+04 -7.18186e+04 -6.59057e+04 3.24418e+02 1.25615e+02 Constr. rmsd 3.47293e-06 DD step 188999 vol min/aver 0.479 load imb.: force 7.3% pme mesh/force 1.042 Step Time 189000 378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60122e+03 2.54448e+04 1.65888e+04 1.85848e+02 2.36794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48356e+04 -2.63906e+03 -1.43510e+05 4.34392e+02 -1.31362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80755e+04 -7.32864e+04 -6.57302e+04 3.20055e+02 -1.41018e+01 Constr. rmsd 3.47849e-06 DD step 189999 vol min/aver 0.470 load imb.: force 8.1% pme mesh/force 1.063 Step Time 190000 380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47245e+03 2.55552e+04 1.64334e+04 1.85496e+02 2.54370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47431e+04 -2.53688e+03 -1.43779e+05 4.41367e+02 -1.31427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86857e+04 -7.27414e+04 -6.57733e+04 3.23418e+02 4.66876e+02 Constr. rmsd 3.53514e-06 DD step 190999 vol min/aver 0.492 load imb.: force 5.0% pme mesh/force 1.066 Step Time 191000 382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57905e+03 2.54636e+04 1.66774e+04 1.98741e+02 2.57121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46516e+04 -2.30209e+03 -1.43206e+05 4.21690e+02 -1.30248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90045e+04 -7.12439e+04 -6.58559e+04 3.25175e+02 3.94376e+01 Constr. rmsd 3.55396e-06 DD step 191999 vol min/aver 0.475 load imb.: force 6.2% pme mesh/force 1.056 Step Time 192000 384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58054e+03 2.57256e+04 1.67579e+04 2.04137e+02 2.52462e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50259e+04 -3.18709e+03 -1.41851e+05 4.37976e+02 -1.29833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84552e+04 -7.13777e+04 -6.59274e+04 3.22148e+02 -1.98158e+02 Constr. rmsd 3.53625e-06 DD step 192999 vol min/aver 0.512 load imb.: force 5.3% pme mesh/force 1.045 Step Time 193000 386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50383e+03 2.56064e+04 1.66282e+04 1.99935e+02 2.52614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50916e+04 -3.27852e+03 -1.42180e+05 4.63972e+02 -1.30622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87315e+04 -7.18901e+04 -6.58749e+04 3.23670e+02 1.07381e+02 Constr. rmsd 3.45782e-06 DD step 193999 vol min/aver 0.504 load imb.: force 5.7% pme mesh/force 1.057 Step Time 194000 388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58667e+03 2.61812e+04 1.64692e+04 2.22876e+02 2.45895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52636e+04 -2.88875e+03 -1.42156e+05 4.54326e+02 -1.29936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92718e+04 -7.06638e+04 -6.60360e+04 3.26647e+02 -6.04961e+01 Constr. rmsd 3.58484e-06 DD step 194999 vol min/aver 0.494 load imb.: force 6.5% pme mesh/force 1.059 Step Time 195000 390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63206e+03 2.54206e+04 1.65961e+04 2.11633e+02 2.51823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50051e+04 -3.14244e+03 -1.42103e+05 4.52751e+02 -1.30419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82898e+04 -7.21296e+04 -6.59010e+04 3.21236e+02 -2.22918e+02 Constr. rmsd 3.63452e-06 DD step 195999 vol min/aver 0.486 load imb.: force 6.9% pme mesh/force 1.043 Step Time 196000 392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53828e+03 2.55475e+04 1.65636e+04 2.32932e+02 2.49584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49635e+04 -2.17720e+03 -1.42818e+05 4.49063e+02 -1.30131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91923e+04 -7.09389e+04 -6.57885e+04 3.26210e+02 3.75813e+02 Constr. rmsd 3.52747e-06 DD step 196999 vol min/aver 0.466 load imb.: force 7.3% pme mesh/force 1.051 Step Time 197000 394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58702e+03 2.56205e+04 1.66257e+04 1.70566e+02 2.49906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48219e+04 -2.72555e+03 -1.42687e+05 4.60824e+02 -1.30271e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87697e+04 -7.15015e+04 -6.55988e+04 3.23880e+02 2.03840e+02 Constr. rmsd 3.49914e-06 DD step 197999 vol min/aver 0.479 load imb.: force 6.1% pme mesh/force 1.056 Step Time 198000 396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50843e+03 2.53564e+04 1.66631e+04 2.01522e+02 2.53069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49003e+04 -2.74439e+03 -1.42890e+05 4.59423e+02 -1.30816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88181e+04 -7.19974e+04 -6.57132e+04 3.24147e+02 1.28199e+01 Constr. rmsd 3.65440e-06 DD step 198999 vol min/aver 0.490 load imb.: force 6.8% pme mesh/force 1.072 Step Time 199000 398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67762e+03 2.55198e+04 1.66948e+04 2.06767e+02 2.48661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49962e+04 -2.21981e+03 -1.43185e+05 5.06780e+02 -1.30309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88438e+04 -7.14648e+04 -6.57458e+04 3.24289e+02 -1.01723e+02 Constr. rmsd 3.40427e-06 DD step 199999 vol min/aver 0.489 load imb.: force 7.1% pme mesh/force 1.053 Step Time 200000 400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47949e+03 2.52123e+04 1.65160e+04 1.91596e+02 2.52454e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50073e+04 -2.08453e+03 -1.43953e+05 4.87837e+02 -1.31633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85999e+04 -7.30327e+04 -6.56827e+04 3.22945e+02 1.45892e+02 Constr. rmsd 3.45991e-06 DD step 200999 vol min/aver 0.473 load imb.: force 5.2% pme mesh/force 1.061 Step Time 201000 402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42504e+03 2.57319e+04 1.64248e+04 1.83372e+02 2.52749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50236e+04 -2.46330e+03 -1.42602e+05 4.35670e+02 -1.30361e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87493e+04 -7.16115e+04 -6.56634e+04 3.23768e+02 1.51461e+02 Constr. rmsd 3.65311e-06 DD step 201999 vol min/aver 0.473 load imb.: force 7.1% pme mesh/force 1.049 Step Time 202000 404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63709e+03 2.55825e+04 1.65280e+04 1.67920e+02 2.34931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53334e+04 -2.53784e+03 -1.43210e+05 4.41326e+02 -1.31375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91764e+04 -7.21990e+04 -6.56130e+04 3.26122e+02 -3.05501e+02 Constr. rmsd 3.60213e-06 DD step 202999 vol min/aver 0.445 load imb.: force 9.2% pme mesh/force 1.047 Step Time 203000 406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47900e+03 2.55032e+04 1.65379e+04 1.89548e+02 2.49643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52705e+04 -2.34270e+03 -1.43307e+05 4.40981e+02 -1.31273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83877e+04 -7.28856e+04 -6.55936e+04 3.21776e+02 4.53984e+01 Constr. rmsd 3.50915e-06 DD step 203999 vol min/aver 0.437 load imb.: force 7.0% pme mesh/force 1.072 Step Time 204000 408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54430e+03 2.50945e+04 1.67350e+04 1.94207e+02 2.57821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49005e+04 -2.34926e+03 -1.44044e+05 4.34023e+02 -1.31713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86323e+04 -7.30811e+04 -6.55354e+04 3.23124e+02 -2.74374e+02 Constr. rmsd 3.57861e-06 DD step 204999 vol min/aver 0.445 load imb.: force 6.7% pme mesh/force 1.052 Step Time 205000 410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72903e+03 2.53471e+04 1.66324e+04 1.98422e+02 2.45070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51142e+04 -2.68508e+03 -1.43551e+05 4.22834e+02 -1.31570e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85138e+04 -7.30564e+04 -6.54135e+04 3.22470e+02 -3.14543e+02 Constr. rmsd 3.37269e-06 DD step 205999 vol min/aver 0.465 load imb.: force 8.8% pme mesh/force 1.035 Step Time 206000 412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40424e+03 2.54501e+04 1.64505e+04 1.60177e+02 2.54537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52372e+04 -2.58349e+03 -1.43132e+05 4.73468e+02 -1.31469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85410e+04 -7.29280e+04 -6.54124e+04 3.22620e+02 1.85545e+02 Constr. rmsd 3.44648e-06 DD step 206999 vol min/aver 0.489 load imb.: force 8.0% pme mesh/force 1.032 Step Time 207000 414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57654e+03 2.54033e+04 1.65537e+04 1.83832e+02 2.55037e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53946e+04 -2.38054e+03 -1.43196e+05 4.64363e+02 -1.31239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88551e+04 -7.23841e+04 -6.52990e+04 3.24351e+02 3.63582e+02 Constr. rmsd 3.60709e-06 DD step 207999 vol min/aver 0.488 load imb.: force 6.4% pme mesh/force 1.060 Step Time 208000 416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56289e+03 2.53926e+04 1.63847e+04 1.86001e+02 2.56096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50308e+04 -2.34529e+03 -1.44134e+05 4.74486e+02 -1.31948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80122e+04 -7.39360e+04 -6.51904e+04 3.19706e+02 -6.23113e+00 Constr. rmsd 3.49170e-06 DD step 208999 vol min/aver 0.493 load imb.: force 5.7% pme mesh/force 1.057 Step Time 209000 418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58085e+03 2.52733e+04 1.67531e+04 2.30393e+02 2.52176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52919e+04 -2.44802e+03 -1.43259e+05 4.22549e+02 -1.31217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80601e+04 -7.31569e+04 -6.52911e+04 3.19970e+02 -9.95096e+01 Constr. rmsd 3.39114e-06 DD step 209999 vol min/aver 0.481 load imb.: force 8.4% pme mesh/force 1.029 Step Time 210000 420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54056e+03 2.52241e+04 1.66877e+04 2.03943e+02 2.52792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52948e+04 -1.77549e+03 -1.44096e+05 4.56669e+02 -1.31526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82177e+04 -7.33081e+04 -6.52453e+04 3.20839e+02 -7.95438e+00 Constr. rmsd 3.48440e-06 DD step 210999 vol min/aver 0.477 load imb.: force 7.8% pme mesh/force 1.069 Step Time 211000 422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53186e+03 2.56329e+04 1.66811e+04 1.89289e+02 2.51483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52196e+04 -2.59098e+03 -1.43333e+05 4.41386e+02 -1.31153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78920e+04 -7.32606e+04 -6.50863e+04 3.19044e+02 -3.91091e+02 Constr. rmsd 3.36011e-06 DD step 211999 vol min/aver 0.501 load imb.: force 5.5% pme mesh/force 1.059 Step Time 212000 424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39573e+03 2.55885e+04 1.67570e+04 1.53444e+02 2.40460e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54419e+04 -3.06899e+03 -1.42726e+05 4.55547e+02 -1.31482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80716e+04 -7.34100e+04 -6.51590e+04 3.20033e+02 -7.80149e+02 Constr. rmsd 3.50083e-06 DD step 212999 vol min/aver 0.497 load imb.: force 8.5% pme mesh/force 1.039 Step Time 213000 426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52482e+03 2.55775e+04 1.69503e+04 1.80585e+02 2.47259e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51553e+04 -2.49500e+03 -1.43720e+05 4.43623e+02 -1.31221e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87213e+04 -7.25000e+04 -6.49192e+04 3.23614e+02 -2.30274e+02 Constr. rmsd 3.29410e-06 DD step 213999 vol min/aver 0.448 load imb.: force 5.6% pme mesh/force 1.059 Step Time 214000 428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30843e+03 2.56118e+04 1.66927e+04 2.31536e+02 2.55053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54197e+04 -2.38025e+03 -1.43513e+05 4.64036e+02 -1.31454e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79435e+04 -7.35104e+04 -6.49393e+04 3.19328e+02 9.66730e+01 Constr. rmsd 3.48533e-06 DD step 214999 vol min/aver 0.527 load imb.: force 9.5% pme mesh/force 1.029 Step Time 215000 430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50643e+03 2.51919e+04 1.65041e+04 2.37888e+02 2.47975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55030e+04 -2.01307e+03 -1.43810e+05 4.98955e+02 -1.31907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84974e+04 -7.34095e+04 -6.49574e+04 3.22380e+02 6.08577e+02 Constr. rmsd 3.44073e-06 DD step 215999 vol min/aver 0.513 load imb.: force 6.8% pme mesh/force 1.066 Step Time 216000 432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44472e+03 2.54191e+04 1.66502e+04 2.07580e+02 2.57936e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53797e+04 -2.79906e+03 -1.42841e+05 4.48680e+02 -1.31270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82119e+04 -7.30585e+04 -6.49905e+04 3.20807e+02 1.72375e+02 Constr. rmsd 3.52759e-06 DD step 216999 vol min/aver 0.509 load imb.: force 4.6% pme mesh/force 1.044 Step Time 217000 434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52748e+03 2.56681e+04 1.65907e+04 2.21004e+02 2.56352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53924e+04 -2.93662e+03 -1.41881e+05 4.20075e+02 -1.30219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84244e+04 -7.17947e+04 -6.49910e+04 3.21978e+02 3.06414e+02 Constr. rmsd 3.58416e-06 DD step 217999 vol min/aver 0.409 load imb.: force 6.9% pme mesh/force 1.061 Step Time 218000 436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48150e+03 2.51645e+04 1.69115e+04 2.05391e+02 2.47663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52203e+04 -2.42747e+03 -1.42878e+05 4.86920e+02 -1.30799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87277e+04 -7.20715e+04 -6.49308e+04 3.23649e+02 -1.64145e+02 Constr. rmsd 3.56331e-06 DD step 218999 vol min/aver 0.443 load imb.: force 5.8% pme mesh/force 1.067 Step Time 219000 438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51808e+03 2.54409e+04 1.64576e+04 1.82272e+02 2.51111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51414e+04 -3.16876e+03 -1.42602e+05 4.28188e+02 -1.31375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80286e+04 -7.33459e+04 -6.47968e+04 3.19797e+02 -8.90786e+01 Constr. rmsd 3.49946e-06 DD step 219999 vol min/aver 0.464 load imb.: force 7.1% pme mesh/force 1.044 Step Time 220000 440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60192e+03 2.51913e+04 1.66806e+04 2.00323e+02 2.51653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56722e+04 -2.11602e+03 -1.42940e+05 4.62750e+02 -1.31075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85654e+04 -7.25093e+04 -6.48468e+04 3.22755e+02 4.27335e+02 Constr. rmsd 3.42368e-06 DD step 220999 vol min/aver 0.504 load imb.: force 8.6% pme mesh/force 1.032 Step Time 221000 442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32044e+03 2.54285e+04 1.65757e+04 2.18718e+02 2.45850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53223e+04 -2.20902e+03 -1.43583e+05 4.27034e+02 -1.31686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88981e+04 -7.27875e+04 -6.48001e+04 3.24588e+02 -2.86600e+02 Constr. rmsd 3.50304e-06 DD step 221999 vol min/aver 0.430 load imb.: force 15.5% pme mesh/force 1.017 Step Time 222000 444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37175e+03 2.55825e+04 1.67534e+04 1.79719e+02 2.45579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56412e+04 -1.88225e+03 -1.43696e+05 4.37594e+02 -1.31439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90455e+04 -7.23932e+04 -6.48366e+04 3.25401e+02 2.65123e+02 Constr. rmsd 3.51404e-06 DD step 222999 vol min/aver 0.488 load imb.: force 7.9% pme mesh/force 1.031 Step Time 223000 446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33765e+03 2.54260e+04 1.67477e+04 1.95182e+02 2.57276e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53007e+04 -2.81842e+03 -1.42720e+05 4.69102e+02 -1.31091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89260e+04 -7.21650e+04 -6.47443e+04 3.24742e+02 -1.08207e+02 Constr. rmsd 3.53751e-06 DD step 223999 vol min/aver 0.494 load imb.: force 8.5% pme mesh/force 1.026 Step Time 224000 448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41082e+03 2.54046e+04 1.66212e+04 1.70165e+02 2.54724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53665e+04 -2.17132e+03 -1.43527e+05 4.49949e+02 -1.31461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85832e+04 -7.28780e+04 -6.46949e+04 3.22853e+02 -2.70736e+02 Constr. rmsd 3.50269e-06 DD step 224999 vol min/aver 0.478 load imb.: force 7.5% pme mesh/force 1.033 Step Time 225000 450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44091e+03 2.52666e+04 1.65442e+04 2.03428e+02 2.47384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50617e+04 -2.22025e+03 -1.43710e+05 4.33423e+02 -1.31629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81977e+04 -7.34315e+04 -6.46579e+04 3.20728e+02 -7.11891e+01 Constr. rmsd 3.31483e-06 DD step 225999 vol min/aver 0.482 load imb.: force 10.5% pme mesh/force 1.044 Step Time 226000 452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34573e+03 2.49459e+04 1.66084e+04 1.68687e+02 2.44417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51750e+04 -1.95894e+03 -1.44185e+05 4.30607e+02 -1.32375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78983e+04 -7.44770e+04 -6.46063e+04 3.19078e+02 4.59668e+02 Constr. rmsd 3.31427e-06 DD step 226999 vol min/aver 0.468 load imb.: force 9.1% pme mesh/force 1.045 Step Time 227000 454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63733e+03 2.51765e+04 1.65783e+04 2.11742e+02 2.53317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48473e+04 -2.66055e+03 -1.43438e+05 4.52402e+02 -1.31356e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79072e+04 -7.34489e+04 -6.44554e+04 3.19127e+02 -3.94664e+02 Constr. rmsd 3.39894e-06 DD step 227999 vol min/aver 0.461 load imb.: force 5.6% pme mesh/force 1.038 Step Time 228000 456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34739e+03 2.54276e+04 1.65873e+04 1.58438e+02 2.44372e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51834e+04 -2.70262e+03 -1.43439e+05 4.59791e+02 -1.31901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81852e+04 -7.37157e+04 -6.45982e+04 3.20660e+02 -5.14796e+01 Constr. rmsd 3.43507e-06 DD step 228999 vol min/aver 0.374 load imb.: force 7.3% pme mesh/force 1.044 Step Time 229000 458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59317e+03 2.50194e+04 1.66412e+04 2.02484e+02 2.53924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51250e+04 -2.73915e+03 -1.42602e+05 4.51458e+02 -1.31019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82570e+04 -7.27624e+04 -6.44515e+04 3.21055e+02 2.47024e+02 Constr. rmsd 3.42357e-06 DD step 229999 vol min/aver 0.392 load imb.: force 4.2% pme mesh/force 1.047 Step Time 230000 460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55842e+03 2.52070e+04 1.66690e+04 1.89268e+02 2.54854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52284e+04 -2.61007e+03 -1.43455e+05 4.50355e+02 -1.31671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82283e+04 -7.34423e+04 -6.42141e+04 3.20897e+02 -4.66714e+01 Constr. rmsd 3.51044e-06 DD step 230999 vol min/aver 0.379 load imb.: force 7.9% pme mesh/force 1.056 Step Time 231000 462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55417e+03 2.56541e+04 1.65825e+04 2.19524e+02 2.54731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46488e+04 -2.94180e+03 -1.43883e+05 4.82060e+02 -1.31434e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82465e+04 -7.31872e+04 -6.43998e+04 3.20997e+02 1.63488e+02 Constr. rmsd 3.51019e-06 DD step 231999 vol min/aver 0.411 load imb.: force 4.7% pme mesh/force 1.047 Step Time 232000 464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52759e+03 2.53411e+04 1.66395e+04 1.97422e+02 2.51239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49636e+04 -2.59511e+03 -1.43448e+05 4.60157e+02 -1.31328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83731e+04 -7.29554e+04 -6.44228e+04 3.21695e+02 -1.69352e+02 Constr. rmsd 3.55182e-06 DD step 232999 vol min/aver 0.451 load imb.: force 5.6% pme mesh/force 1.029 Step Time 233000 466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44107e+03 2.57322e+04 1.63888e+04 2.04170e+02 2.49083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46924e+04 -2.18567e+03 -1.44585e+05 4.40426e+02 -1.31765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80568e+04 -7.37084e+04 -6.43098e+04 3.19952e+02 1.12892e+02 Constr. rmsd 3.41331e-06 DD step 233999 vol min/aver 0.464 load imb.: force 4.7% pme mesh/force 1.057 Step Time 234000 468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49101e+03 2.58408e+04 1.66065e+04 1.78979e+02 2.50908e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50351e+04 -2.90300e+03 -1.43037e+05 4.32105e+02 -1.30917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84431e+04 -7.24736e+04 -6.42568e+04 3.22081e+02 2.95717e+02 Constr. rmsd 3.42751e-06 DD step 234999 vol min/aver 0.513 load imb.: force 7.4% pme mesh/force 1.042 Step Time 235000 470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40269e+03 2.53935e+04 1.67848e+04 1.78114e+02 2.56420e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47190e+04 -2.54577e+03 -1.43332e+05 4.74052e+02 -1.30799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85272e+04 -7.22719e+04 -6.40881e+04 3.22544e+02 1.10173e+02 Constr. rmsd 3.48891e-06 DD step 235999 vol min/aver 0.502 load imb.: force 6.4% pme mesh/force 1.057 Step Time 236000 472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59590e+03 2.54278e+04 1.65770e+04 1.78791e+02 2.47212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49473e+04 -2.61935e+03 -1.43356e+05 4.18048e+02 -1.31253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85811e+04 -7.26720e+04 -6.41429e+04 3.22841e+02 -2.97953e+02 Constr. rmsd 3.50331e-06 DD step 236999 vol min/aver 0.490 load imb.: force 6.2% pme mesh/force 1.045 Step Time 237000 474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52447e+03 2.56085e+04 1.65116e+04 1.99020e+02 2.49235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48833e+04 -2.62126e+03 -1.43568e+05 4.17621e+02 -1.31319e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83095e+04 -7.30097e+04 -6.41312e+04 3.21344e+02 -3.40678e+02 Constr. rmsd 3.32035e-06 DD step 237999 vol min/aver 0.507 load imb.: force 6.4% pme mesh/force 1.068 Step Time 238000 476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54915e+03 2.53604e+04 1.66355e+04 1.83785e+02 2.58838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51702e+04 -2.76531e+03 -1.42833e+05 4.34279e+02 -1.31017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83984e+04 -7.26183e+04 -6.42400e+04 3.21834e+02 -8.23942e+01 Constr. rmsd 3.58963e-06 DD step 238999 vol min/aver 0.496 load imb.: force 5.2% pme mesh/force 1.068 Step Time 239000 478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34312e+03 2.57111e+04 1.64642e+04 1.77891e+02 2.51113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52551e+04 -2.39674e+03 -1.43918e+05 4.67836e+02 -1.31895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85132e+04 -7.33814e+04 -6.41743e+04 3.22467e+02 3.28405e+02 Constr. rmsd 3.49677e-06 DD step 239999 vol min/aver 0.490 load imb.: force 5.0% pme mesh/force 1.040 Step Time 240000 480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50115e+03 2.52879e+04 1.66231e+04 1.58833e+02 2.52126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50146e+04 -2.71137e+03 -1.42563e+05 4.74872e+02 -1.30722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94892e+04 -7.12330e+04 -6.40753e+04 3.27846e+02 8.16165e+01 Constr. rmsd 3.46019e-06 DD step 240999 vol min/aver 0.500 load imb.: force 8.5% pme mesh/force 1.046 Step Time 241000 482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45408e+03 2.55111e+04 1.67218e+04 1.66038e+02 2.48981e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50931e+04 -3.39130e+03 -1.42438e+05 4.60692e+02 -1.31119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93722e+04 -7.17466e+04 -6.41676e+04 3.27201e+02 -6.27209e+01 Constr. rmsd 3.47159e-06 DD step 241999 vol min/aver 0.504 load imb.: force 5.5% pme mesh/force 1.049 Step Time 242000 484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59591e+03 2.50637e+04 1.65479e+04 2.06092e+02 2.52776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51208e+04 -2.61407e+03 -1.42995e+05 4.60472e+02 -1.31328e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89413e+04 -7.23865e+04 -6.42356e+04 3.24826e+02 -2.34606e+02 Constr. rmsd 3.45758e-06 DD step 242999 vol min/aver 0.478 load imb.: force 6.6% pme mesh/force 1.055 Step Time 243000 486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46343e+03 2.56456e+04 1.67599e+04 1.67071e+02 2.54946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50455e+04 -1.94585e+03 -1.43572e+05 4.57184e+02 -1.30521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93624e+04 -7.11586e+04 -6.40019e+04 3.27147e+02 6.96919e+02 Constr. rmsd 3.61839e-06 DD step 243999 vol min/aver 0.487 load imb.: force 5.5% pme mesh/force 1.064 Step Time 244000 488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51597e+03 2.56023e+04 1.64054e+04 1.55626e+02 2.41411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51714e+04 -2.40473e+03 -1.43727e+05 4.58554e+02 -1.31751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84923e+04 -7.32584e+04 -6.39713e+04 3.22352e+02 -3.30636e+01 Constr. rmsd 3.54664e-06 DD step 244999 vol min/aver 0.484 load imb.: force 6.2% pme mesh/force 1.060 Step Time 245000 490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57969e+03 2.56271e+04 1.66611e+04 2.02362e+02 2.37307e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51840e+04 -2.54782e+03 -1.43066e+05 4.55289e+02 -1.30899e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85122e+04 -7.23869e+04 -6.39412e+04 3.22462e+02 -2.56811e+02 Constr. rmsd 3.32285e-06 DD step 245999 vol min/aver 0.458 load imb.: force 7.1% pme mesh/force 1.044 Step Time 246000 492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50866e+03 2.54303e+04 1.66579e+04 2.13256e+02 2.55429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54066e+04 -2.69982e+03 -1.42163e+05 4.67598e+02 -1.30438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87527e+04 -7.16852e+04 -6.38314e+04 3.23787e+02 3.68625e+02 Constr. rmsd 3.44859e-06 DD step 246999 vol min/aver 0.449 load imb.: force 6.8% pme mesh/force 1.046 Step Time 247000 494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51818e+03 2.50508e+04 1.65837e+04 2.12918e+02 2.51830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47441e+04 -2.25984e+03 -1.43751e+05 4.40122e+02 -1.31431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86902e+04 -7.27406e+04 -6.39033e+04 3.23443e+02 -1.54060e+02 Constr. rmsd 3.43886e-06 DD step 247999 vol min/aver 0.467 load imb.: force 9.6% pme mesh/force 1.033 Step Time 248000 496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47066e+03 2.58521e+04 1.64797e+04 1.59145e+02 2.48398e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48471e+04 -2.99338e+03 -1.42442e+05 4.33287e+02 -1.30403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92364e+04 -7.11667e+04 -6.39009e+04 3.26452e+02 6.85384e+01 Constr. rmsd 3.52039e-06 DD step 248999 vol min/aver 0.462 load imb.: force 5.4% pme mesh/force 1.051 Step Time 249000 498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69267e+03 2.56010e+04 1.66434e+04 1.73623e+02 2.48097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51897e+04 -2.80515e+03 -1.42959e+05 4.60381e+02 -1.30901e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88127e+04 -7.20887e+04 -6.39425e+04 3.24117e+02 -2.54440e+02 Constr. rmsd 3.51574e-06 DD step 249999 vol min/aver 0.452 load imb.: force 6.6% pme mesh/force 1.046 Step Time 250000 500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66704e+03 2.54847e+04 1.66403e+04 1.70818e+02 2.57659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50757e+04 -2.80914e+03 -1.42847e+05 4.26166e+02 -1.30766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.97431e+04 -7.10229e+04 -6.39571e+04 3.29245e+02 -3.85054e+02 Constr. rmsd 3.47689e-06 DD step 250999 vol min/aver 0.447 load imb.: force 5.3% pme mesh/force 1.039 Step Time 251000 502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57847e+03 2.56955e+04 1.65330e+04 1.87859e+02 2.51557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50297e+04 -3.00964e+03 -1.42472e+05 4.71067e+02 -1.30530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89314e+04 -7.15989e+04 -6.37499e+04 3.24772e+02 -5.24624e+01 Constr. rmsd 3.53187e-06 DD step 251999 vol min/aver 0.475 load imb.: force 4.5% pme mesh/force 1.064 Step Time 252000 504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41582e+03 2.56874e+04 1.67331e+04 2.02669e+02 2.56640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53119e+04 -2.64722e+03 -1.42603e+05 4.36530e+02 -1.30520e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85753e+04 -7.19450e+04 -6.37066e+04 3.22809e+02 -1.36232e+01 Constr. rmsd 3.50072e-06 DD step 252999 vol min/aver 0.486 load imb.: force 9.3% pme mesh/force 1.031 Step Time 253000 506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51133e+03 2.52857e+04 1.66113e+04 1.64637e+02 2.55914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51782e+04 -2.20125e+03 -1.43206e+05 4.54503e+02 -1.30999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85427e+04 -7.24566e+04 -6.36902e+04 3.22629e+02 4.84106e+02 Constr. rmsd 3.37753e-06 DD step 253999 vol min/aver 0.493 load imb.: force 7.2% pme mesh/force 1.042 Step Time 254000 508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58816e+03 2.55860e+04 1.66386e+04 1.85091e+02 2.65457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48958e+04 -2.07806e+03 -1.43984e+05 4.53415e+02 -1.30852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90465e+04 -7.18056e+04 -6.35217e+04 3.25406e+02 1.66691e+02 Constr. rmsd 3.50652e-06 DD step 254999 vol min/aver 0.504 load imb.: force 6.3% pme mesh/force 1.027 Step Time 255000 510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48330e+03 2.49824e+04 1.66115e+04 1.87801e+02 2.51230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51742e+04 -3.19543e+03 -1.43252e+05 4.68064e+02 -1.32376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92653e+04 -7.31112e+04 -6.35730e+04 3.26612e+02 -2.29415e+02 Constr. rmsd 3.66815e-06 DD step 255999 vol min/aver 0.509 load imb.: force 7.8% pme mesh/force 1.032 Step Time 256000 512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66304e+03 2.51149e+04 1.64380e+04 1.99723e+02 2.60509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48741e+04 -2.84305e+03 -1.43237e+05 4.72606e+02 -1.31461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82453e+04 -7.32156e+04 -6.34625e+04 3.20991e+02 -1.62374e+02 Constr. rmsd 3.34768e-06 DD step 256999 vol min/aver 0.489 load imb.: force 7.3% pme mesh/force 1.032 Step Time 257000 514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50879e+03 2.55475e+04 1.64978e+04 1.87586e+02 2.55906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49531e+04 -2.54172e+03 -1.43483e+05 4.54119e+02 -1.31223e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91297e+04 -7.20937e+04 -6.33640e+04 3.25865e+02 8.17266e+01 Constr. rmsd 3.50591e-06 DD step 257999 vol min/aver 0.508 load imb.: force 7.8% pme mesh/force 1.033 Step Time 258000 516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44352e+03 2.54508e+04 1.66158e+04 1.68939e+02 2.62816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48322e+04 -2.10306e+03 -1.43764e+05 4.41315e+02 -1.30951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89175e+04 -7.20334e+04 -6.33993e+04 3.24695e+02 3.83985e+02 Constr. rmsd 3.63036e-06 DD step 258999 vol min/aver 0.516 load imb.: force 6.2% pme mesh/force 1.035 Step Time 259000 518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59643e+03 2.54543e+04 1.67276e+04 1.76879e+02 2.46831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56363e+04 -2.09265e+03 -1.43918e+05 4.52389e+02 -1.31771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90639e+04 -7.27075e+04 -6.31812e+04 3.25502e+02 3.27858e+02 Constr. rmsd 3.59416e-06 DD step 259999 vol min/aver 0.508 load imb.: force 6.8% pme mesh/force 1.047 Step Time 260000 520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44776e+03 2.56127e+04 1.65080e+04 2.03425e+02 2.51526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50867e+04 -2.31287e+03 -1.43834e+05 4.31703e+02 -1.31515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87055e+04 -7.28095e+04 -6.31517e+04 3.23527e+02 1.85937e+02 Constr. rmsd 3.26433e-06 DD step 260999 vol min/aver 0.490 load imb.: force 6.4% pme mesh/force 1.045 Step Time 261000 522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48669e+03 2.54598e+04 1.65541e+04 1.94083e+02 2.53875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53579e+04 -2.26756e+03 -1.43807e+05 4.43256e+02 -1.31755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89292e+04 -7.28262e+04 -6.31298e+04 3.24760e+02 7.47965e+01 Constr. rmsd 3.42434e-06 DD step 261999 vol min/aver 0.490 load imb.: force 7.3% pme mesh/force 1.040 Step Time 262000 524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40237e+03 2.53535e+04 1.66863e+04 2.05750e+02 2.57126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53784e+04 -2.36099e+03 -1.43580e+05 4.62353e+02 -1.31638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89545e+04 -7.26835e+04 -6.32009e+04 3.24899e+02 1.92637e+02 Constr. rmsd 3.48086e-06 DD step 262999 vol min/aver 0.486 load imb.: force 7.1% pme mesh/force 1.071 Step Time 263000 526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39530e+03 2.60902e+04 1.64824e+04 2.12771e+02 2.49689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51724e+04 -2.53396e+03 -1.43517e+05 4.46748e+02 -1.31099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87492e+04 -7.23494e+04 -6.33044e+04 3.23768e+02 1.52429e+02 Constr. rmsd 3.48823e-06 DD step 263999 vol min/aver 0.518 load imb.: force 5.9% pme mesh/force 1.060 Step Time 264000 528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53476e+03 2.54598e+04 1.67010e+04 1.40714e+02 2.58526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48846e+04 -2.48258e+03 -1.43079e+05 4.39235e+02 -1.30586e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91310e+04 -7.14545e+04 -6.33388e+04 3.25872e+02 6.78095e+01 Constr. rmsd 3.46648e-06 DD step 264999 vol min/aver 0.504 load imb.: force 5.2% pme mesh/force 1.067 Step Time 265000 530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64962e+03 2.57592e+04 1.64085e+04 1.95102e+02 2.50983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49384e+04 -2.01894e+03 -1.43812e+05 4.73312e+02 -1.30774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86673e+04 -7.21070e+04 -6.34330e+04 3.23316e+02 2.40363e+02 Constr. rmsd 3.54405e-06 DD step 265999 vol min/aver 0.510 load imb.: force 10.3% pme mesh/force 1.024 Step Time 266000 532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68857e+03 2.54157e+04 1.66643e+04 1.61092e+02 2.51451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48803e+04 -1.76178e+03 -1.44069e+05 4.80302e+02 -1.30786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89538e+04 -7.18323e+04 -6.32705e+04 3.24895e+02 1.73289e+02 Constr. rmsd 3.52595e-06 DD step 266999 vol min/aver 0.488 load imb.: force 4.8% pme mesh/force 1.066 Step Time 267000 534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65257e+03 2.54567e+04 1.66055e+04 2.07287e+02 2.44343e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54531e+04 -1.77021e+03 -1.44160e+05 4.75075e+02 -1.31542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90363e+04 -7.25061e+04 -6.31719e+04 3.25350e+02 1.73291e+02 Constr. rmsd 3.41788e-06 DD step 267999 vol min/aver 0.476 load imb.: force 7.0% pme mesh/force 1.052 Step Time 268000 536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51241e+03 2.55211e+04 1.65430e+04 1.89180e+02 2.52962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51646e+04 -2.61833e+03 -1.44327e+05 4.74375e+02 -1.32340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.77340e+04 -7.46058e+04 -6.31276e+04 3.18173e+02 -1.04396e+02 Constr. rmsd 3.44441e-06 DD step 268999 vol min/aver 0.498 load imb.: force 5.2% pme mesh/force 1.055 Step Time 269000 538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42184e+03 2.55883e+04 1.65601e+04 2.05473e+02 2.51826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46788e+04 -2.95891e+03 -1.43497e+05 4.43796e+02 -1.31397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81548e+04 -7.32420e+04 -6.30699e+04 3.20492e+02 -2.59438e+02 Constr. rmsd 3.41886e-06 DD step 269999 vol min/aver 0.489 load imb.: force 5.5% pme mesh/force 1.056 Step Time 270000 540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54891e+03 2.54104e+04 1.64665e+04 1.59031e+02 2.54878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48479e+04 -2.47385e+03 -1.44185e+05 4.28521e+02 -1.31945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83197e+04 -7.36250e+04 -6.28759e+04 3.21401e+02 7.48906e+01 Constr. rmsd 3.47402e-06 DD step 270999 vol min/aver 0.520 load imb.: force 6.7% pme mesh/force 1.054 Step Time 271000 542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46812e+03 2.52634e+04 1.66236e+04 1.64874e+02 2.48615e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53738e+04 -3.11765e+03 -1.43368e+05 4.61902e+02 -1.32392e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81341e+04 -7.42578e+04 -6.26922e+04 3.20378e+02 -1.27876e+02 Constr. rmsd 3.49247e-06 DD step 271999 vol min/aver 0.479 load imb.: force 5.3% pme mesh/force 1.057 Step Time 272000 544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54168e+03 2.53227e+04 1.65648e+04 1.56242e+02 2.50620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49848e+04 -2.79989e+03 -1.43744e+05 4.31650e+02 -1.32005e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.76855e+04 -7.43195e+04 -6.27851e+04 3.17905e+02 -9.55539e+01 Constr. rmsd 3.45849e-06 DD step 272999 vol min/aver 0.455 load imb.: force 6.3% pme mesh/force 1.055 Step Time 273000 546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57484e+03 2.53721e+04 1.67202e+04 2.05696e+02 2.60973e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48378e+04 -1.82410e+03 -1.44147e+05 4.60615e+02 -1.30866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86547e+04 -7.22113e+04 -6.26852e+04 3.23247e+02 4.29207e+02 Constr. rmsd 3.28835e-06 DD step 273999 vol min/aver 0.503 load imb.: force 5.0% pme mesh/force 1.065 Step Time 274000 548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48984e+03 2.54340e+04 1.64084e+04 2.13639e+02 2.53133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49437e+04 -2.80719e+03 -1.43642e+05 4.50742e+02 -1.31865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89165e+04 -7.29482e+04 -6.27035e+04 3.24690e+02 -1.58356e+02 Constr. rmsd 3.57833e-06 DD step 274999 vol min/aver 0.485 load imb.: force 6.0% pme mesh/force 1.049 Step Time 275000 550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46998e+03 2.50398e+04 1.64658e+04 1.54883e+02 2.56250e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48931e+04 -2.77756e+03 -1.43331e+05 4.56722e+02 -1.31852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85845e+04 -7.32671e+04 -6.27873e+04 3.22860e+02 2.24329e+01 Constr. rmsd 3.40814e-06 DD step 275999 vol min/aver 0.503 load imb.: force 5.5% pme mesh/force 1.073 Step Time 276000 552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35279e+03 2.55925e+04 1.66013e+04 1.81684e+02 2.51009e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50077e+04 -2.94603e+03 -1.42622e+05 4.26474e+02 -1.30911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87701e+04 -7.21407e+04 -6.27152e+04 3.23883e+02 6.40977e+01 Constr. rmsd 3.49170e-06 DD step 276999 vol min/aver 0.437 load imb.: force 6.1% pme mesh/force 1.062 Step Time 277000 554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56632e+03 2.54913e+04 1.64011e+04 1.50304e+02 2.52317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47659e+04 -3.02928e+03 -1.43292e+05 4.74207e+02 -1.31481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87812e+04 -7.26998e+04 -6.28164e+04 3.23944e+02 -2.95902e+02 Constr. rmsd 3.37733e-06 DD step 277999 vol min/aver 0.495 load imb.: force 9.0% pme mesh/force 1.035 Step Time 278000 556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33345e+03 2.53292e+04 1.64516e+04 1.83062e+02 2.43102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51269e+04 -2.08474e+03 -1.44013e+05 4.42448e+02 -1.32054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84118e+04 -7.36419e+04 -6.29292e+04 3.21908e+02 -3.00530e+02 Constr. rmsd 3.41916e-06 DD step 278999 vol min/aver 0.525 load imb.: force 9.7% pme mesh/force 1.041 Step Time 279000 558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43612e+03 2.53190e+04 1.65856e+04 1.75619e+02 2.60286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50540e+04 -2.44224e+03 -1.43115e+05 4.74326e+02 -1.31018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.76011e+04 -7.34165e+04 -6.28891e+04 3.17441e+02 -5.50770e+01 Constr. rmsd 3.58205e-06 DD step 279999 vol min/aver 0.519 load imb.: force 5.6% pme mesh/force 1.051 Step Time 280000 560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48418e+03 2.52663e+04 1.63657e+04 1.84030e+02 2.50865e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49976e+04 -2.54362e+03 -1.43069e+05 4.43217e+02 -1.31359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84625e+04 -7.28961e+04 -6.28188e+04 3.22188e+02 9.28788e+01 Constr. rmsd 3.52825e-06 DD step 280999 vol min/aver 0.506 load imb.: force 5.3% pme mesh/force 1.050 Step Time 281000 562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49167e+03 2.58401e+04 1.66855e+04 2.21505e+02 2.59282e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52746e+04 -2.86661e+03 -1.42295e+05 4.56494e+02 -1.30148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85373e+04 -7.16107e+04 -6.28405e+04 3.22600e+02 -1.41524e+02 Constr. rmsd 3.46325e-06 DD step 281999 vol min/aver 0.484 load imb.: force 7.4% pme mesh/force 1.059 Step Time 282000 564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52873e+03 2.53364e+04 1.66622e+04 1.73768e+02 2.55922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48045e+04 -1.77994e+03 -1.44328e+05 4.22340e+02 -1.31230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81880e+04 -7.30418e+04 -6.27367e+04 3.20675e+02 -5.55075e+01 Constr. rmsd 3.46454e-06 DD step 282999 vol min/aver 0.511 load imb.: force 8.8% pme mesh/force 1.060 Step Time 283000 566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61785e+03 2.57806e+04 1.64776e+04 1.84654e+02 2.51519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49161e+04 -2.46820e+03 -1.43188e+05 4.47408e+02 -1.30549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87530e+04 -7.17962e+04 -6.26373e+04 3.23788e+02 -3.92885e+00 Constr. rmsd 3.45989e-06 DD step 283999 vol min/aver 0.551 load imb.: force 6.3% pme mesh/force 1.048 Step Time 284000 568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34868e+03 2.54285e+04 1.66477e+04 1.57896e+02 2.57932e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50700e+04 -2.12903e+03 -1.43114e+05 4.19034e+02 -1.30732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.97882e+04 -7.09438e+04 -6.25828e+04 3.29494e+02 1.11878e+02 Constr. rmsd 3.66887e-06 DD step 284999 vol min/aver 0.510 load imb.: force 9.9% pme mesh/force 1.028 Step Time 285000 570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54224e+03 2.57216e+04 1.64757e+04 2.24053e+02 2.53897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48847e+04 -3.05029e+03 -1.42567e+05 4.38037e+02 -1.30562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85188e+04 -7.20431e+04 -6.24743e+04 3.22498e+02 -3.94624e+02 Constr. rmsd 3.63503e-06 DD step 285999 vol min/aver 0.523 load imb.: force 6.5% pme mesh/force 1.044 Step Time 286000 572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69951e+03 2.54237e+04 1.65048e+04 2.10003e+02 2.52401e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47810e+04 -2.66542e+03 -1.43590e+05 3.98442e+02 -1.31276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80402e+04 -7.32357e+04 -6.24948e+04 3.19860e+02 -5.35883e+02 Constr. rmsd 3.50135e-06 DD step 286999 vol min/aver 0.523 load imb.: force 7.4% pme mesh/force 1.069 Step Time 287000 574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60932e+03 2.57404e+04 1.63716e+04 1.85268e+02 2.51182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48124e+04 -2.37732e+03 -1.42766e+05 4.32882e+02 -1.30105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88460e+04 -7.12588e+04 -6.25096e+04 3.24301e+02 -1.66469e+02 Constr. rmsd 3.33595e-06 DD step 287999 vol min/aver 0.521 load imb.: force 6.0% pme mesh/force 1.033 Step Time 288000 576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55004e+03 2.54705e+04 1.65444e+04 1.68981e+02 2.50095e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49924e+04 -2.09720e+03 -1.43896e+05 4.86312e+02 -1.31264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93304e+04 -7.19339e+04 -6.24754e+04 3.26971e+02 -3.97202e+02 Constr. rmsd 3.51904e-06 DD step 288999 vol min/aver 0.488 load imb.: force 6.4% pme mesh/force 1.058 Step Time 289000 578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66805e+03 2.54805e+04 1.64390e+04 1.85135e+02 2.51648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51810e+04 -1.79071e+03 -1.43943e+05 3.98527e+02 -1.31227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.96056e+04 -7.16218e+04 -6.22930e+04 3.28487e+02 -8.99015e+01 Constr. rmsd 3.62626e-06 DD step 289999 vol min/aver 0.507 load imb.: force 4.8% pme mesh/force 1.056 Step Time 290000 580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46426e+03 2.53345e+04 1.66815e+04 1.82959e+02 2.60720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48241e+04 -2.04091e+03 -1.44070e+05 4.80852e+02 -1.31183e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89342e+04 -7.22491e+04 -6.22109e+04 3.24787e+02 -2.63162e+02 Constr. rmsd 3.45199e-06 DD step 290999 vol min/aver 0.522 load imb.: force 6.8% pme mesh/force 1.059 Step Time 291000 582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50650e+03 2.54951e+04 1.65303e+04 1.98003e+02 2.64798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50025e+04 -2.94338e+03 -1.42515e+05 4.14042e+02 -1.30669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82600e+04 -7.24085e+04 -6.22424e+04 3.21072e+02 2.50772e+02 Constr. rmsd 3.50036e-06 DD step 291999 vol min/aver 0.511 load imb.: force 8.3% pme mesh/force 1.037 Step Time 292000 584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53510e+03 2.52133e+04 1.65121e+04 1.76101e+02 2.52361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50632e+04 -2.22912e+03 -1.43778e+05 4.45530e+02 -1.31665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87259e+04 -7.29387e+04 -6.21789e+04 3.23639e+02 1.56470e+02 Constr. rmsd 3.48036e-06 DD step 292999 vol min/aver 0.517 load imb.: force 4.8% pme mesh/force 1.056 Step Time 293000 586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56337e+03 2.54396e+04 1.64185e+04 2.54141e+02 2.50267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52322e+04 -2.63790e+03 -1.42699e+05 4.65969e+02 -1.30925e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80376e+04 -7.28870e+04 -6.22007e+04 3.19846e+02 1.21013e+02 Constr. rmsd 3.48027e-06 DD step 293999 vol min/aver 0.486 load imb.: force 6.1% pme mesh/force 1.052 Step Time 294000 588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61916e+03 2.55229e+04 1.64654e+04 1.82155e+02 2.42907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50008e+04 -3.12810e+03 -1.42380e+05 4.37953e+02 -1.30852e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87966e+04 -7.20555e+04 -6.21597e+04 3.24029e+02 -3.34808e+02 Constr. rmsd 3.54658e-06 DD step 294999 vol min/aver 0.486 load imb.: force 4.0% pme mesh/force 1.064 Step Time 295000 590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45345e+03 2.53452e+04 1.65771e+04 1.71342e+02 2.47030e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47394e+04 -2.37013e+03 -1.43693e+05 4.54494e+02 -1.31331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85791e+04 -7.27516e+04 -6.21816e+04 3.22830e+02 7.19986e+01 Constr. rmsd 3.53191e-06 DD step 295999 vol min/aver 0.518 load imb.: force 7.4% pme mesh/force 1.049 Step Time 296000 592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37149e+03 2.56781e+04 1.65319e+04 2.16353e+02 2.57625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47230e+04 -2.29596e+03 -1.43970e+05 4.84472e+02 -1.31131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.77989e+04 -7.33318e+04 -6.20611e+04 3.18531e+02 -5.15414e+02 Constr. rmsd 3.49600e-06 DD step 296999 vol min/aver 0.512 load imb.: force 5.9% pme mesh/force 1.067 Step Time 297000 594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57565e+03 2.55210e+04 1.63907e+04 1.53660e+02 2.54209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49338e+04 -2.92538e+03 -1.42869e+05 4.33542e+02 -1.31112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83102e+04 -7.28016e+04 -6.21887e+04 3.21348e+02 -1.24736e+02 Constr. rmsd 3.32480e-06 DD step 297999 vol min/aver 0.520 load imb.: force 7.9% pme mesh/force 1.046 Step Time 298000 596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42970e+03 2.57234e+04 1.66921e+04 1.84157e+02 2.65882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50634e+04 -2.43160e+03 -1.43177e+05 4.16169e+02 -1.30568e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83867e+04 -7.21812e+04 -6.18946e+04 3.21770e+02 -5.03683e+01 Constr. rmsd 3.49107e-06 DD step 298999 vol min/aver 0.491 load imb.: force 5.0% pme mesh/force 1.068 Step Time 299000 598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48532e+03 2.52892e+04 1.64501e+04 2.07454e+02 2.51627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51210e+04 -2.11819e+03 -1.44196e+05 4.57286e+02 -1.32029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88885e+04 -7.31408e+04 -6.18093e+04 3.24536e+02 1.11236e+02 Constr. rmsd 3.62136e-06 DD step 299999 vol min/aver 0.470 load imb.: force 9.0% pme mesh/force 1.037 Step Time 300000 600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61915e+03 2.54520e+04 1.67760e+04 1.95068e+02 2.54132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48260e+04 -2.90949e+03 -1.43576e+05 4.06029e+02 -1.31322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79734e+04 -7.33487e+04 -6.16631e+04 3.19492e+02 -1.86833e+02 Constr. rmsd 3.39779e-06 DD step 300999 vol min/aver 0.487 load imb.: force 6.9% pme mesh/force 1.045 Step Time 301000 602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53871e+03 2.56668e+04 1.64084e+04 1.92597e+02 2.68022e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45767e+04 -1.99858e+03 -1.44350e+05 4.66533e+02 -1.30972e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82359e+04 -7.27364e+04 -6.16055e+04 3.20939e+02 -5.99993e+00 Constr. rmsd 3.50797e-06 DD step 301999 vol min/aver 0.519 load imb.: force 6.1% pme mesh/force 1.050 Step Time 302000 604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60857e+03 2.51348e+04 1.65084e+04 1.95203e+02 2.55539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48812e+04 -2.24082e+03 -1.43712e+05 4.23159e+02 -1.31409e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84301e+04 -7.29787e+04 -6.15873e+04 3.22009e+02 -5.91414e+00 Constr. rmsd 3.46659e-06 DD step 302999 vol min/aver 0.476 load imb.: force 6.7% pme mesh/force 1.052 Step Time 303000 606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42075e+03 2.55183e+04 1.65746e+04 2.14560e+02 2.44087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48980e+04 -2.99520e+03 -1.43300e+05 4.35331e+02 -1.31589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83359e+04 -7.32529e+04 -6.15400e+04 3.21490e+02 -2.59533e+02 Constr. rmsd 3.38142e-06 DD step 303999 vol min/aver 0.504 load imb.: force 5.1% pme mesh/force 1.048 Step Time 304000 608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42926e+03 2.51290e+04 1.64966e+04 1.93535e+02 2.52888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46869e+04 -2.71128e+03 -1.43738e+05 4.45325e+02 -1.31914e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84390e+04 -7.34750e+04 -6.16852e+04 3.22058e+02 1.26698e+02 Constr. rmsd 3.40770e-06 DD step 304999 vol min/aver 0.506 load imb.: force 8.6% pme mesh/force 1.050 Step Time 305000 610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47778e+03 2.56776e+04 1.65670e+04 1.88551e+02 2.55692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49571e+04 -1.87352e+03 -1.43696e+05 4.59676e+02 -1.30599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.96461e+04 -7.09527e+04 -6.17852e+04 3.28710e+02 1.53924e+02 Constr. rmsd 3.55487e-06 DD step 305999 vol min/aver 0.520 load imb.: force 9.6% pme mesh/force 1.072 Step Time 306000 612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55053e+03 2.54984e+04 1.65535e+04 1.74509e+02 2.58041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51596e+04 -2.39175e+03 -1.42641e+05 4.76134e+02 -1.30359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93921e+04 -7.09671e+04 -6.17738e+04 3.27311e+02 3.32786e+02 Constr. rmsd 3.51527e-06 DD step 306999 vol min/aver 0.466 load imb.: force 7.1% pme mesh/force 1.057 Step Time 307000 614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.19350e+03 2.59473e+04 1.65598e+04 1.64722e+02 2.53928e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50330e+04 -2.76362e+03 -1.42582e+05 4.55750e+02 -1.30518e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.95034e+04 -7.10150e+04 -6.18353e+04 3.27924e+02 -2.34776e+02 Constr. rmsd 3.69145e-06 DD step 307999 vol min/aver 0.458 load imb.: force 7.1% pme mesh/force 1.050 Step Time 308000 616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58578e+03 2.54133e+04 1.65825e+04 1.95640e+02 2.54552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50742e+04 -2.55022e+03 -1.42959e+05 4.38573e+02 -1.30822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89881e+04 -7.18337e+04 -6.16875e+04 3.25084e+02 -1.32621e+02 Constr. rmsd 3.54836e-06 DD step 308999 vol min/aver 0.501 load imb.: force 8.8% pme mesh/force 1.043 Step Time 309000 618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33727e+03 2.53488e+04 1.65960e+04 1.76106e+02 2.50962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50183e+04 -2.19647e+03 -1.43771e+05 4.58148e+02 -1.31559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86142e+04 -7.29452e+04 -6.14720e+04 3.23024e+02 1.28050e+02 Constr. rmsd 3.44381e-06 DD step 309999 vol min/aver 0.523 load imb.: force 5.6% pme mesh/force 1.059 Step Time 310000 620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56768e+03 2.50721e+04 1.67352e+04 1.74321e+02 2.57059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50738e+04 -2.89190e+03 -1.43344e+05 4.39698e+02 -1.31750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82220e+04 -7.35276e+04 -6.15976e+04 3.20862e+02 -1.54022e+02 Constr. rmsd 3.35093e-06 DD step 310999 vol min/aver 0.467 load imb.: force 8.8% pme mesh/force 1.050 Step Time 311000 622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39251e+03 2.53515e+04 1.66700e+04 2.15473e+02 2.42774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53991e+04 -2.26814e+03 -1.43489e+05 4.64438e+02 -1.31635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82620e+04 -7.33726e+04 -6.15798e+04 3.21082e+02 -5.20864e+02 Constr. rmsd 3.39760e-06 DD step 311999 vol min/aver 0.513 load imb.: force 7.2% pme mesh/force 1.050 Step Time 312000 624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52263e+03 2.55749e+04 1.65148e+04 1.51465e+02 2.47243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52827e+04 -2.75109e+03 -1.43311e+05 4.32710e+02 -1.31676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81610e+04 -7.35148e+04 -6.16654e+04 3.20526e+02 -5.03063e+02 Constr. rmsd 3.37419e-06 DD step 312999 vol min/aver 0.525 load imb.: force 7.3% pme mesh/force 1.026 Step Time 313000 626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46508e+03 2.54997e+04 1.67260e+04 1.87094e+02 2.52997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53124e+04 -2.38311e+03 -1.42853e+05 4.38651e+02 -1.30702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88669e+04 -7.18348e+04 -6.15280e+04 3.24417e+02 -4.99512e+01 Constr. rmsd 3.55919e-06 DD step 313999 vol min/aver 0.469 load imb.: force 5.6% pme mesh/force 1.047 Step Time 314000 628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47750e+03 2.57281e+04 1.64510e+04 1.91799e+02 2.40702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49513e+04 -1.76466e+03 -1.44032e+05 4.55612e+02 -1.31037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85081e+04 -7.25286e+04 -6.15786e+04 3.22439e+02 -1.54857e+02 Constr. rmsd 3.39671e-06 DD step 314999 vol min/aver 0.519 load imb.: force 6.2% pme mesh/force 1.064 Step Time 315000 630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49992e+03 2.55353e+04 1.64808e+04 1.89426e+02 2.49702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51964e+04 -1.80280e+03 -1.43811e+05 4.34492e+02 -1.31173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79544e+04 -7.32186e+04 -6.17351e+04 3.19387e+02 3.07002e+02 Constr. rmsd 3.36225e-06 DD step 315999 vol min/aver 0.530 load imb.: force 6.9% pme mesh/force 1.055 Step Time 316000 632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44011e+03 2.52903e+04 1.66332e+04 1.74311e+02 2.49239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50503e+04 -2.09499e+03 -1.43900e+05 4.46385e+02 -1.31569e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.76342e+04 -7.39343e+04 -6.15488e+04 3.17623e+02 -1.99740e+02 Constr. rmsd 3.49972e-06 DD step 316999 vol min/aver 0.519 load imb.: force 8.8% pme mesh/force 1.046 Step Time 317000 634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52863e+03 2.51348e+04 1.64728e+04 1.72923e+02 2.46227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55139e+04 -2.51317e+03 -1.43156e+05 4.61549e+02 -1.31950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79001e+04 -7.40502e+04 -6.14776e+04 3.19088e+02 -2.53665e+02 Constr. rmsd 3.30643e-06 DD step 317999 vol min/aver 0.472 load imb.: force 5.6% pme mesh/force 1.080 Step Time 318000 636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53387e+03 2.53994e+04 1.64603e+04 1.98552e+02 2.52353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52648e+04 -2.04690e+03 -1.44088e+05 4.54286e+02 -1.31830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92347e+04 -7.25951e+04 -6.15751e+04 3.26443e+02 3.03161e+02 Constr. rmsd 3.50061e-06 DD step 318999 vol min/aver 0.506 load imb.: force 8.9% pme mesh/force 1.054 Step Time 319000 638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65412e+03 2.52951e+04 1.64410e+04 1.70767e+02 2.57054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51159e+04 -2.09356e+03 -1.42947e+05 4.34181e+02 -1.30591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83215e+04 -7.22696e+04 -6.14047e+04 3.21411e+02 -1.04638e+01 Constr. rmsd 3.37866e-06 DD step 319999 vol min/aver 0.502 load imb.: force 9.7% pme mesh/force 1.061 Step Time 320000 640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52318e+03 2.52657e+04 1.66059e+04 1.82919e+02 2.63998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52945e+04 -2.36069e+03 -1.43317e+05 4.65083e+02 -1.31290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88510e+04 -7.24388e+04 -6.11996e+04 3.24329e+02 8.63781e+01 Constr. rmsd 3.58917e-06 DD step 320999 vol min/aver 0.489 load imb.: force 8.3% pme mesh/force 1.034 Step Time 321000 642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69327e+03 2.55962e+04 1.65873e+04 2.05521e+02 2.48179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52433e+04 -2.68979e+03 -1.42576e+05 4.71315e+02 -1.30473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84707e+04 -7.20026e+04 -6.10674e+04 3.22233e+02 -5.44838e+02 Constr. rmsd 3.35173e-06 DD step 321999 vol min/aver 0.505 load imb.: force 5.3% pme mesh/force 1.056 Step Time 322000 644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45175e+03 2.59323e+04 1.65480e+04 1.65527e+02 2.54164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52287e+04 -2.43973e+03 -1.43269e+05 4.87436e+02 -1.30811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87883e+04 -7.20225e+04 -6.10974e+04 3.23983e+02 2.28324e+02 Constr. rmsd 3.41141e-06 DD step 322999 vol min/aver 0.484 load imb.: force 7.1% pme mesh/force 1.049 Step Time 323000 646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45291e+03 2.51388e+04 1.64868e+04 1.77782e+02 2.53806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51269e+04 -2.27276e+03 -1.43964e+05 4.56833e+02 -1.32112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79265e+04 -7.41856e+04 -6.09513e+04 3.19234e+02 4.32807e+02 Constr. rmsd 3.40847e-06 DD step 323999 vol min/aver 0.471 load imb.: force 6.4% pme mesh/force 1.057 Step Time 324000 648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51700e+03 2.52737e+04 1.62424e+04 1.76390e+02 2.57512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49037e+04 -3.13887e+03 -1.42976e+05 4.19439e+02 -1.31814e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85992e+04 -7.32149e+04 -6.10357e+04 3.22941e+02 -2.25189e+02 Constr. rmsd 3.51770e-06 DD step 324999 vol min/aver 0.490 load imb.: force 9.6% pme mesh/force 1.057 Step Time 325000 650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42350e+03 2.56336e+04 1.62790e+04 2.11002e+02 2.44158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48114e+04 -2.17805e+03 -1.43849e+05 4.63221e+02 -1.31386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84154e+04 -7.29706e+04 -6.09804e+04 3.21928e+02 -2.38494e+01 Constr. rmsd 3.44220e-06 DD step 325999 vol min/aver 0.494 load imb.: force 8.2% pme mesh/force 1.054 Step Time 326000 652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42756e+03 2.54450e+04 1.64143e+04 1.58148e+02 2.54807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48543e+04 -2.21842e+03 -1.43712e+05 5.10479e+02 -1.31281e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87449e+04 -7.25365e+04 -6.10198e+04 3.23744e+02 -2.15409e+02 Constr. rmsd 3.40040e-06 DD step 326999 vol min/aver 0.503 load imb.: force 9.7% pme mesh/force 1.033 Step Time 327000 654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41862e+03 2.54906e+04 1.65149e+04 1.90702e+02 2.51997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53488e+04 -2.33668e+03 -1.43335e+05 5.02232e+02 -1.31384e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90816e+04 -7.23020e+04 -6.10182e+04 3.25600e+02 2.74871e+02 Constr. rmsd 3.45152e-06 DD step 327999 vol min/aver 0.499 load imb.: force 8.9% pme mesh/force 1.036 Step Time 328000 656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41487e+03 2.55692e+04 1.63732e+04 1.97180e+02 2.52001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49251e+04 -2.84358e+03 -1.42214e+05 4.82262e+02 -1.30426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90714e+04 -7.13549e+04 -6.10059e+04 3.25543e+02 -1.30961e+01 Constr. rmsd 3.50216e-06 DD step 328999 vol min/aver 0.513 load imb.: force 8.8% pme mesh/force 1.036 Step Time 329000 658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56708e+03 2.56185e+04 1.64938e+04 2.18724e+02 2.59826e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47566e+04 -2.57908e+03 -1.42766e+05 4.57271e+02 -1.30148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91275e+04 -7.10203e+04 -6.08174e+04 3.25852e+02 1.70993e+02 Constr. rmsd 3.57136e-06 DD step 329999 vol min/aver 0.503 load imb.: force 9.0% pme mesh/force 1.048 Step Time 330000 660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66402e+03 2.54456e+04 1.64782e+04 1.48594e+02 2.54825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46823e+04 -2.37242e+03 -1.43625e+05 4.67096e+02 -1.30928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87239e+04 -7.22037e+04 -6.09049e+04 3.23628e+02 -2.35686e+02 Constr. rmsd 3.46277e-06 DD step 330999 vol min/aver 0.518 load imb.: force 9.5% pme mesh/force 1.025 Step Time 331000 662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50831e+03 2.56242e+04 1.63210e+04 1.82391e+02 2.47252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48573e+04 -2.04339e+03 -1.44012e+05 4.51036e+02 -1.31353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86029e+04 -7.27505e+04 -6.06797e+04 3.22961e+02 1.96231e+02 Constr. rmsd 3.42076e-06 DD step 331999 vol min/aver 0.506 load imb.: force 7.8% pme mesh/force 1.048 Step Time 332000 664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56540e+03 2.57808e+04 1.65126e+04 1.79534e+02 2.42559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50028e+04 -2.84643e+03 -1.43187e+05 4.35829e+02 -1.31137e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86305e+04 -7.25064e+04 -6.06515e+04 3.23113e+02 -5.22700e+02 Constr. rmsd 3.49245e-06 DD step 332999 vol min/aver 0.561 load imb.: force 7.4% pme mesh/force 1.055 Step Time 333000 666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42111e+03 2.51855e+04 1.65674e+04 1.70083e+02 2.53914e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50933e+04 -1.76155e+03 -1.43999e+05 4.74397e+02 -1.31497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87274e+04 -7.27691e+04 -6.08482e+04 3.23648e+02 2.79754e+02 Constr. rmsd 3.56305e-06 DD step 333999 vol min/aver 0.539 load imb.: force 7.8% pme mesh/force 1.047 Step Time 334000 668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46109e+03 2.57057e+04 1.63828e+04 1.70699e+02 2.55450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50376e+04 -2.88175e+03 -1.42773e+05 4.75917e+02 -1.30941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82773e+04 -7.26642e+04 -6.07380e+04 3.21167e+02 -4.43155e+02 Constr. rmsd 3.39785e-06 DD step 334999 vol min/aver 0.510 load imb.: force 5.4% pme mesh/force 1.060 Step Time 335000 670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58791e+03 2.53500e+04 1.64470e+04 1.65736e+02 2.44038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49956e+04 -2.43478e+03 -1.42845e+05 4.60453e+02 -1.30824e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87385e+04 -7.20852e+04 -6.08156e+04 3.23708e+02 -3.16137e+02 Constr. rmsd 3.50537e-06 DD step 335999 vol min/aver 0.569 load imb.: force 6.7% pme mesh/force 1.059 Step Time 336000 672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39821e+03 2.59635e+04 1.62557e+04 1.88990e+02 2.44722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53229e+04 -2.17658e+03 -1.42552e+05 4.50594e+02 -1.30347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88253e+04 -7.15218e+04 -6.06574e+04 3.24187e+02 5.76038e+00 Constr. rmsd 3.50702e-06 DD step 336999 vol min/aver 0.548 load imb.: force 7.2% pme mesh/force 1.063 Step Time 337000 674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41705e+03 2.57193e+04 1.65358e+04 1.92985e+02 2.53008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53441e+04 -2.52450e+03 -1.42741e+05 4.37588e+02 -1.30776e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87132e+04 -7.20632e+04 -6.05580e+04 3.23569e+02 4.76115e+01 Constr. rmsd 3.58805e-06 DD step 337999 vol min/aver 0.531 load imb.: force 5.6% pme mesh/force 1.053 Step Time 338000 676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47498e+03 2.51711e+04 1.66026e+04 1.85455e+02 2.70457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51939e+04 -2.83166e+03 -1.43033e+05 4.40916e+02 -1.31479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88677e+04 -7.26113e+04 -6.04285e+04 3.24421e+02 2.38648e+02 Constr. rmsd 3.35299e-06 DD step 338999 vol min/aver 0.538 load imb.: force 6.2% pme mesh/force 1.052 Step Time 339000 678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53981e+03 2.58082e+04 1.66849e+04 1.59905e+02 2.46566e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51092e+04 -2.42132e+03 -1.42576e+05 4.35023e+02 -1.30013e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89015e+04 -7.11110e+04 -6.05694e+04 3.24607e+02 -2.81946e+02 Constr. rmsd 3.58085e-06 DD step 339999 vol min/aver 0.511 load imb.: force 7.7% pme mesh/force 1.026 Step Time 340000 680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57015e+03 2.55958e+04 1.64675e+04 1.70889e+02 2.49576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49723e+04 -2.81384e+03 -1.42312e+05 4.83981e+02 -1.30314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93572e+04 -7.09570e+04 -6.04715e+04 3.27118e+02 -3.05172e+02 Constr. rmsd 3.52000e-06 DD step 340999 vol min/aver 0.473 load imb.: force 5.8% pme mesh/force 1.072 Step Time 341000 682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56295e+03 2.55521e+04 1.65912e+04 2.06899e+02 2.44622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53774e+04 -2.43434e+03 -1.43312e+05 4.74330e+02 -1.31290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89745e+04 -7.23155e+04 -6.03803e+04 3.25009e+02 2.71003e+02 Constr. rmsd 3.52255e-06 DD step 341999 vol min/aver 0.467 load imb.: force 8.3% pme mesh/force 1.054 Step Time 342000 684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51810e+03 2.51172e+04 1.65911e+04 1.96643e+02 2.57579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47427e+04 -2.93316e+03 -1.42930e+05 4.18830e+02 -1.31189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85399e+04 -7.26487e+04 -6.03598e+04 3.22614e+02 -6.66251e+00 Constr. rmsd 3.54445e-06 DD step 342999 vol min/aver 0.469 load imb.: force 8.7% pme mesh/force 1.044 Step Time 343000 686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32573e+03 2.55124e+04 1.64963e+04 1.93502e+02 2.46098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48183e+04 -2.90615e+03 -1.43394e+05 4.12907e+02 -1.31716e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89749e+04 -7.27411e+04 -6.02523e+04 3.25012e+02 -4.27935e+02 Constr. rmsd 3.57617e-06 DD step 343999 vol min/aver 0.478 load imb.: force 6.6% pme mesh/force 1.058 Step Time 344000 688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69123e+03 2.52324e+04 1.65165e+04 2.17763e+02 2.52828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50000e+04 -1.95524e+03 -1.43894e+05 4.73883e+02 -1.31189e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89672e+04 -7.22219e+04 -6.03182e+04 3.24969e+02 -1.43909e+02 Constr. rmsd 3.56574e-06 DD step 344999 vol min/aver 0.542 load imb.: force 5.7% pme mesh/force 1.044 Step Time 345000 690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50443e+03 2.53881e+04 1.64406e+04 2.00849e+02 2.53551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51238e+04 -2.08880e+03 -1.43284e+05 4.53829e+02 -1.30973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89882e+04 -7.19847e+04 -6.03356e+04 3.25085e+02 6.98504e+02 Constr. rmsd 3.50904e-06 DD step 345999 vol min/aver 0.532 load imb.: force 5.9% pme mesh/force 1.054 Step Time 346000 692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66970e+03 2.57540e+04 1.65514e+04 1.66184e+02 2.51232e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48977e+04 -3.14690e+03 -1.42565e+05 4.72862e+02 -1.30484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85472e+04 -7.19365e+04 -6.00695e+04 3.22654e+02 -2.41115e+02 Constr. rmsd 3.53239e-06 DD step 346999 vol min/aver 0.539 load imb.: force 6.9% pme mesh/force 1.038 Step Time 347000 694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57502e+03 2.55768e+04 1.65480e+04 2.22757e+02 2.53303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46239e+04 -2.54718e+03 -1.44097e+05 4.66648e+02 -1.31346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88702e+04 -7.24761e+04 -5.99718e+04 3.24434e+02 -1.07386e+02 Constr. rmsd 3.52693e-06 DD step 347999 vol min/aver 0.560 load imb.: force 5.7% pme mesh/force 1.058 Step Time 348000 696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65523e+03 2.54581e+04 1.64116e+04 1.85782e+02 2.53574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49300e+04 -3.21737e+03 -1.43799e+05 4.88448e+02 -1.32212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91548e+04 -7.30570e+04 -5.99000e+04 3.26003e+02 -2.53088e+02 Constr. rmsd 3.46703e-06 DD step 348999 vol min/aver 0.505 load imb.: force 6.5% pme mesh/force 1.032 Step Time 349000 698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52538e+03 2.51346e+04 1.64360e+04 1.65119e+02 2.54543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.44751e+04 -1.87174e+03 -1.44676e+05 4.15459e+02 -1.31801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81259e+04 -7.36749e+04 -6.01246e+04 3.20333e+02 -1.24648e+02 Constr. rmsd 3.35523e-06 DD step 349999 vol min/aver 0.539 load imb.: force 6.4% pme mesh/force 1.044 Step Time 350000 700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42095e+03 2.53476e+04 1.64983e+04 2.08300e+02 2.51112e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49510e+04 -2.16183e+03 -1.44548e+05 4.29162e+02 -1.32245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80362e+04 -7.42091e+04 -5.99829e+04 3.19838e+02 4.61490e+02 Constr. rmsd 3.52578e-06 DD step 350999 vol min/aver 0.542 load imb.: force 6.6% pme mesh/force 1.047 Step Time 351000 702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34585e+03 2.51573e+04 1.65400e+04 1.87715e+02 2.41974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46552e+04 -2.32396e+03 -1.44529e+05 4.50552e+02 -1.32407e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80462e+04 -7.43605e+04 -6.00199e+04 3.19894e+02 -3.87127e+02 Constr. rmsd 3.42262e-06 DD step 351999 vol min/aver 0.511 load imb.: force 9.1% pme mesh/force 1.039 Step Time 352000 704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47414e+03 2.51458e+04 1.64161e+04 1.99845e+02 2.58741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45263e+04 -2.42207e+03 -1.44144e+05 4.41310e+02 -1.31827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80746e+04 -7.37529e+04 -5.98195e+04 3.20050e+02 -2.15578e+02 Constr. rmsd 3.23854e-06 DD step 352999 vol min/aver 0.520 load imb.: force 7.6% pme mesh/force 1.050 Step Time 353000 706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54351e+03 2.52493e+04 1.65265e+04 1.84913e+02 2.50001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48098e+04 -2.24825e+03 -1.44375e+05 4.88652e+02 -1.31940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84312e+04 -7.35087e+04 -5.98115e+04 3.22015e+02 2.70363e+02 Constr. rmsd 3.58926e-06 DD step 353999 vol min/aver 0.526 load imb.: force 7.9% pme mesh/force 1.033 Step Time 354000 708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45449e+03 2.54399e+04 1.64744e+04 2.01624e+02 2.50385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.44787e+04 -2.39722e+03 -1.44539e+05 5.18817e+02 -1.31822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92802e+04 -7.25418e+04 -5.98138e+04 3.26694e+02 -1.46295e+01 Constr. rmsd 3.40288e-06 DD step 354999 vol min/aver 0.488 load imb.: force 6.9% pme mesh/force 1.045 Step Time 355000 710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36753e+03 2.59726e+04 1.64304e+04 1.53740e+02 2.42395e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46794e+04 -2.96745e+03 -1.43106e+05 4.10968e+02 -1.30994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.76257e+04 -7.33678e+04 -5.98480e+04 3.17576e+02 -1.77016e+02 Constr. rmsd 3.32865e-06 DD step 355999 vol min/aver 0.545 load imb.: force 7.0% pme mesh/force 1.053 Step Time 356000 712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51010e+03 2.59194e+04 1.63450e+04 1.94244e+02 2.50047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49971e+04 -2.08000e+03 -1.44108e+05 4.53787e+02 -1.31262e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80319e+04 -7.32302e+04 -5.99472e+04 3.19814e+02 4.97342e+01 Constr. rmsd 3.43719e-06 DD step 356999 vol min/aver 0.525 load imb.: force 6.1% pme mesh/force 1.070 Step Time 357000 714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40614e+03 2.52516e+04 1.64495e+04 2.28579e+02 2.54489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45753e+04 -2.53580e+03 -1.43283e+05 4.48929e+02 -1.31065e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81397e+04 -7.29251e+04 -6.00623e+04 3.20409e+02 -5.55797e+01 Constr. rmsd 3.34883e-06 DD step 357999 vol min/aver 0.553 load imb.: force 6.5% pme mesh/force 1.064 Step Time 358000 716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60076e+03 2.55706e+04 1.63676e+04 1.57247e+02 2.46621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48637e+04 -2.47885e+03 -1.42901e+05 4.38038e+02 -1.30643e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91622e+04 -7.14807e+04 -6.00422e+04 3.26043e+02 4.23487e+02 Constr. rmsd 3.43751e-06 DD step 358999 vol min/aver 0.521 load imb.: force 12.0% pme mesh/force 1.038 Step Time 359000 718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59178e+03 2.55523e+04 1.63794e+04 1.73366e+02 2.48365e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45825e+04 -2.58933e+03 -1.42909e+05 4.41630e+02 -1.30459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.95305e+04 -7.09285e+04 -5.96354e+04 3.28073e+02 3.29050e+02 Constr. rmsd 3.52598e-06 DD step 359999 vol min/aver 0.542 load imb.: force 6.5% pme mesh/force 1.052 Step Time 360000 720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45259e+03 2.52664e+04 1.64850e+04 1.93930e+02 2.57333e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43496e+04 -2.65375e+03 -1.44439e+05 4.45065e+02 -1.32026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90173e+04 -7.30091e+04 -5.95311e+04 3.25245e+02 -1.26192e+02 Constr. rmsd 3.53090e-06 DD step 360999 vol min/aver 0.512 load imb.: force 5.0% pme mesh/force 1.056 Step Time 361000 722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50271e+03 2.53976e+04 1.63794e+04 2.01582e+02 2.48731e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.44458e+04 -2.58165e+03 -1.43990e+05 4.46001e+02 -1.31603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89507e+04 -7.26519e+04 -5.95329e+04 3.24878e+02 4.15753e+01 Constr. rmsd 3.47086e-06 DD step 361999 vol min/aver 0.535 load imb.: force 6.7% pme mesh/force 1.044 Step Time 362000 724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49654e+03 2.55107e+04 1.66309e+04 1.91015e+02 2.52616e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51199e+04 -2.79484e+03 -1.43171e+05 4.45325e+02 -1.31285e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82157e+04 -7.30692e+04 -5.94054e+04 3.20828e+02 -1.17315e+02 Constr. rmsd 3.47359e-06 DD step 362999 vol min/aver 0.546 load imb.: force 5.3% pme mesh/force 1.061 Step Time 363000 726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50907e+03 2.54935e+04 1.64698e+04 2.02860e+02 2.48987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46179e+04 -2.69811e+03 -1.43272e+05 4.32225e+02 -1.30990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85013e+04 -7.24890e+04 -5.94801e+04 3.22402e+02 -9.85003e+01 Constr. rmsd 3.31899e-06 DD step 363999 vol min/aver 0.548 load imb.: force 7.0% pme mesh/force 1.034 Step Time 364000 728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49696e+03 2.53289e+04 1.65793e+04 1.80283e+02 2.54441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47996e+04 -2.95062e+03 -1.43416e+05 4.11147e+02 -1.31626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85630e+04 -7.30626e+04 -5.93874e+04 3.22742e+02 -2.99270e+02 Constr. rmsd 3.42553e-06 DD step 364999 vol min/aver 0.509 load imb.: force 8.0% pme mesh/force 1.065 Step Time 365000 730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47565e+03 2.50347e+04 1.63353e+04 1.73365e+02 2.48738e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43493e+04 -2.42825e+03 -1.44922e+05 4.49372e+02 -1.32744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89815e+04 -7.37620e+04 -5.93846e+04 3.25048e+02 -9.37420e+01 Constr. rmsd 3.67292e-06 DD step 365999 vol min/aver 0.527 load imb.: force 4.8% pme mesh/force 1.054 Step Time 366000 732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51645e+03 2.51556e+04 1.63053e+04 1.83656e+02 2.50838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45845e+04 -2.99088e+03 -1.43361e+05 4.57438e+02 -1.31809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82864e+04 -7.35228e+04 -5.93745e+04 3.21217e+02 -1.14654e+02 Constr. rmsd 3.42132e-06 DD step 366999 vol min/aver 0.483 load imb.: force 4.3% pme mesh/force 1.064 Step Time 367000 734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59797e+03 2.52931e+04 1.64056e+04 1.78320e+02 2.42968e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49188e+04 -2.43694e+03 -1.44106e+05 4.30518e+02 -1.32126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88542e+04 -7.32722e+04 -5.92123e+04 3.24346e+02 -5.11356e+01 Constr. rmsd 3.38769e-06 DD step 367999 vol min/aver 0.488 load imb.: force 7.1% pme mesh/force 1.057 Step Time 368000 736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58017e+03 2.56471e+04 1.63804e+04 1.30963e+02 2.43243e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49182e+04 -3.21715e+03 -1.42869e+05 4.53863e+02 -1.31380e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80500e+04 -7.33297e+04 -5.92696e+04 3.19914e+02 -4.92265e+01 Constr. rmsd 3.38880e-06 DD step 368999 vol min/aver 0.434 load imb.: force 5.0% pme mesh/force 1.049 Step Time 369000 738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68471e+03 2.55711e+04 1.63511e+04 2.14675e+02 2.46982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45966e+04 -1.95847e+03 -1.45420e+05 4.05367e+02 -1.32279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.77239e+04 -7.45548e+04 -5.91664e+04 3.18117e+02 -2.14979e+02 Constr. rmsd 3.49687e-06 DD step 369999 vol min/aver 0.435 load imb.: force 9.2% pme mesh/force 1.030 Step Time 370000 740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50825e+03 2.55096e+04 1.64545e+04 1.61546e+02 2.54487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49189e+04 -2.14265e+03 -1.44613e+05 4.57819e+02 -1.32038e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87490e+04 -7.32888e+04 -5.92098e+04 3.23767e+02 -1.47820e+02 Constr. rmsd 3.53247e-06 DD step 370999 vol min/aver 0.498 load imb.: force 7.6% pme mesh/force 1.056 Step Time 371000 742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54109e+03 2.53840e+04 1.65558e+04 1.59858e+02 2.58518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46317e+04 -2.38479e+03 -1.44045e+05 4.65525e+02 -1.31370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82344e+04 -7.31360e+04 -5.91347e+04 3.20931e+02 8.04731e+01 Constr. rmsd 3.58154e-06 DD step 371999 vol min/aver 0.469 load imb.: force 7.1% pme mesh/force 1.039 Step Time 372000 744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41365e+03 2.54025e+04 1.64261e+04 1.77106e+02 2.58237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45386e+04 -1.52592e+03 -1.44824e+05 4.56593e+02 -1.31430e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93908e+04 -7.20393e+04 -5.91373e+04 3.27303e+02 4.49680e+02 Constr. rmsd 3.46699e-06 DD step 372999 vol min/aver 0.439 load imb.: force 5.5% pme mesh/force 1.060 Step Time 373000 746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68569e+03 2.54646e+04 1.66019e+04 1.70421e+02 2.51299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45793e+04 -2.30467e+03 -1.43727e+05 4.67400e+02 -1.30708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85198e+04 -7.21881e+04 -5.92313e+04 3.22504e+02 -1.50761e+02 Constr. rmsd 3.52584e-06 DD step 373999 vol min/aver 0.449 load imb.: force 5.2% pme mesh/force 1.067 Step Time 374000 748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59611e+03 2.55586e+04 1.65401e+04 2.02149e+02 2.51949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43598e+04 -3.48258e+03 -1.42726e+05 4.77574e+02 -1.30675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.96323e+04 -7.10426e+04 -5.91117e+04 3.28635e+02 -3.68456e+02 Constr. rmsd 3.57451e-06 DD step 374999 vol min/aver 0.415 load imb.: force 7.8% pme mesh/force 1.043 Step Time 375000 750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70169e+03 2.53735e+04 1.65358e+04 1.80423e+02 2.47293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47101e+04 -2.63160e+03 -1.43244e+05 4.55222e+02 -1.30866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84880e+04 -7.23781e+04 -5.91274e+04 3.22328e+02 -1.18341e+02 Constr. rmsd 3.35541e-06 DD step 375999 vol min/aver 0.437 load imb.: force 6.1% pme mesh/force 1.060 Step Time 376000 752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47966e+03 2.59258e+04 1.66546e+04 1.59560e+02 2.52341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47669e+04 -1.95940e+03 -1.43471e+05 4.97967e+02 -1.29957e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.95357e+04 -7.04208e+04 -5.91838e+04 3.28102e+02 4.68318e+02 Constr. rmsd 3.50532e-06 DD step 376999 vol min/aver 0.486 load imb.: force 5.6% pme mesh/force 1.060 Step Time 377000 754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42346e+03 2.53831e+04 1.65824e+04 1.99118e+02 2.43591e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51482e+04 -2.42393e+03 -1.43280e+05 4.65216e+02 -1.31363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91593e+04 -7.22036e+04 -5.92090e+04 3.26028e+02 -1.81112e+02 Constr. rmsd 3.51799e-06 DD step 377999 vol min/aver 0.485 load imb.: force 7.0% pme mesh/force 1.060 Step Time 378000 756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47770e+03 2.54404e+04 1.65841e+04 1.48576e+02 2.51300e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52086e+04 -2.57058e+03 -1.43287e+05 4.40764e+02 -1.31461e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89430e+04 -7.25183e+04 -5.91683e+04 3.24836e+02 -1.19031e+02 Constr. rmsd 3.35799e-06 DD step 378999 vol min/aver 0.485 load imb.: force 6.1% pme mesh/force 1.062 Step Time 379000 758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47983e+03 2.54790e+04 1.65727e+04 1.86720e+02 2.45510e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50834e+04 -1.82328e+03 -1.44287e+05 4.62504e+02 -1.31558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90387e+04 -7.25190e+04 -5.91169e+04 3.25363e+02 -1.64853e+02 Constr. rmsd 3.59447e-06 DD step 379999 vol min/aver 0.461 load imb.: force 6.5% pme mesh/force 1.046 Step Time 380000 760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62308e+03 2.51924e+04 1.66515e+04 2.13281e+02 2.58745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48058e+04 -2.15990e+03 -1.43994e+05 5.12238e+02 -1.31180e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92796e+04 -7.19002e+04 -5.89587e+04 3.26691e+02 1.19453e+02 Constr. rmsd 3.47491e-06 DD step 380999 vol min/aver 0.504 load imb.: force 7.4% pme mesh/force 1.058 Step Time 381000 762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44280e+03 2.56766e+04 1.63575e+04 1.79463e+02 2.55163e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52528e+04 -2.13207e+03 -1.42865e+05 4.44015e+02 -1.30598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92950e+04 -7.13032e+04 -5.89319e+04 3.26776e+02 1.78403e+02 Constr. rmsd 3.52963e-06 DD step 381999 vol min/aver 0.492 load imb.: force 6.9% pme mesh/force 1.042 Step Time 382000 764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53609e+03 2.55719e+04 1.65604e+04 1.58716e+02 2.50225e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54969e+04 -2.60872e+03 -1.42282e+05 4.53840e+02 -1.30605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87932e+04 -7.18114e+04 -5.89317e+04 3.24010e+02 -1.22476e+02 Constr. rmsd 3.60371e-06 DD step 382999 vol min/aver 0.507 load imb.: force 6.0% pme mesh/force 1.048 Step Time 383000 766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68815e+03 2.52201e+04 1.65927e+04 2.34163e+02 2.56191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54440e+04 -2.39714e+03 -1.42260e+05 4.78381e+02 -1.30325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90680e+04 -7.12574e+04 -5.89554e+04 3.25524e+02 -2.32644e+02 Constr. rmsd 3.61781e-06 DD step 383999 vol min/aver 0.494 load imb.: force 6.3% pme mesh/force 1.054 Step Time 384000 768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46876e+03 2.56151e+04 1.68060e+04 1.74390e+02 2.53734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53944e+04 -2.46268e+03 -1.42394e+05 4.56654e+02 -1.30192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81048e+04 -7.20876e+04 -5.87677e+04 3.20217e+02 3.50662e+02 Constr. rmsd 3.43805e-06 DD step 384999 vol min/aver 0.446 load imb.: force 7.0% pme mesh/force 1.052 Step Time 385000 770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23933e+03 2.51347e+04 1.67173e+04 1.91446e+02 2.52389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.58112e+04 -3.20493e+03 -1.42308e+05 4.96391e+02 -1.32021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80389e+04 -7.39819e+04 -5.88092e+04 3.19853e+02 3.23159e+01 Constr. rmsd 3.49381e-06 DD step 385999 vol min/aver 0.509 load imb.: force 6.5% pme mesh/force 1.055 Step Time 386000 772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51076e+03 2.50570e+04 1.64077e+04 1.69022e+02 2.56404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53795e+04 -2.89956e+03 -1.43287e+05 4.62036e+02 -1.32396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93362e+04 -7.30594e+04 -5.87238e+04 3.27002e+02 -4.50851e+02 Constr. rmsd 3.52953e-06 DD step 386999 vol min/aver 0.492 load imb.: force 5.9% pme mesh/force 1.049 Step Time 387000 774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53182e+03 2.50089e+04 1.64179e+04 1.96442e+02 2.47938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53581e+04 -1.43071e+03 -1.44574e+05 4.35003e+02 -1.32293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82174e+04 -7.40760e+04 -5.86346e+04 3.20837e+02 2.92374e+02 Constr. rmsd 3.47301e-06 DD step 387999 vol min/aver 0.464 load imb.: force 5.8% pme mesh/force 1.036 Step Time 388000 776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45027e+03 2.50247e+04 1.64297e+04 1.31441e+02 2.57889e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51153e+04 -2.14564e+03 -1.43390e+05 4.65568e+02 -1.31571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85104e+04 -7.30604e+04 -5.86464e+04 3.22452e+02 3.62419e+02 Constr. rmsd 3.50748e-06 DD step 388999 vol min/aver 0.497 load imb.: force 6.8% pme mesh/force 1.054 Step Time 389000 778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75687e+03 2.55006e+04 1.63226e+04 2.02527e+02 2.45552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53487e+04 -2.98262e+03 -1.42783e+05 4.21441e+02 -1.31455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89722e+04 -7.24829e+04 -5.85365e+04 3.24997e+02 -4.93399e+02 Constr. rmsd 3.46597e-06 DD step 389999 vol min/aver 0.481 load imb.: force 6.4% pme mesh/force 1.062 Step Time 390000 780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65537e+03 2.54533e+04 1.63214e+04 1.64423e+02 2.46580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48158e+04 -1.52266e+03 -1.44802e+05 4.72167e+02 -1.31608e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79769e+04 -7.36309e+04 -5.84595e+04 3.19512e+02 4.73985e+01 Constr. rmsd 3.45155e-06 DD step 390999 vol min/aver 0.467 load imb.: force 8.5% pme mesh/force 1.061 Step Time 391000 782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39071e+03 2.52551e+04 1.65283e+04 1.61312e+02 2.54733e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49725e+04 -2.56876e+03 -1.44091e+05 4.52833e+02 -1.32297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84539e+04 -7.38431e+04 -5.85083e+04 3.22140e+02 -1.06366e+02 Constr. rmsd 3.49202e-06 DD step 391999 vol min/aver 0.474 load imb.: force 6.0% pme mesh/force 1.059 Step Time 392000 784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44372e+03 2.56236e+04 1.65255e+04 1.80259e+02 2.47875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51695e+04 -1.90977e+03 -1.44520e+05 4.65867e+02 -1.31881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82849e+04 -7.35965e+04 -5.83967e+04 3.21209e+02 -2.86830e+02 Constr. rmsd 3.53525e-06 DD step 392999 vol min/aver 0.459 load imb.: force 5.6% pme mesh/force 1.048 Step Time 393000 786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51691e+03 2.52329e+04 1.63509e+04 2.00348e+02 2.47960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51138e+04 -2.06787e+03 -1.44362e+05 4.87772e+02 -1.32276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81702e+04 -7.41055e+04 -5.82481e+04 3.20577e+02 1.65492e+02 Constr. rmsd 3.42790e-06 DD step 393999 vol min/aver 0.526 load imb.: force 7.6% pme mesh/force 1.045 Step Time 394000 788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49385e+03 2.51983e+04 1.64268e+04 2.30538e+02 2.56384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50714e+04 -3.19643e+03 -1.43449e+05 4.41934e+02 -1.32362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85877e+04 -7.37740e+04 -5.82018e+04 3.22878e+02 -3.34736e+02 Constr. rmsd 3.63068e-06 DD step 394999 vol min/aver 0.493 load imb.: force 6.3% pme mesh/force 1.055 Step Time 395000 790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47372e+03 2.58257e+04 1.65202e+04 1.81013e+02 2.58102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51980e+04 -1.78132e+03 -1.44604e+05 4.58670e+02 -1.31542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86657e+04 -7.28768e+04 -5.80851e+04 3.23307e+02 4.97775e+02 Constr. rmsd 3.60419e-06 DD step 395999 vol min/aver 0.459 load imb.: force 8.1% pme mesh/force 1.040 Step Time 396000 792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50616e+03 2.55903e+04 1.66270e+04 1.63886e+02 2.50416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52856e+04 -1.92853e+03 -1.44011e+05 4.32471e+02 -1.31401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87368e+04 -7.26639e+04 -5.81969e+04 3.23699e+02 2.69992e+02 Constr. rmsd 3.44019e-06 DD step 396999 vol min/aver 0.488 load imb.: force 4.9% pme mesh/force 1.058 Step Time 397000 794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59372e+03 2.56109e+04 1.66240e+04 1.94044e+02 2.56864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50984e+04 -2.17500e+03 -1.43647e+05 4.72542e+02 -1.30857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86401e+04 -7.22169e+04 -5.81287e+04 3.23166e+02 4.50646e+01 Constr. rmsd 3.59786e-06 DD step 397999 vol min/aver 0.499 load imb.: force 5.8% pme mesh/force 1.054 Step Time 398000 796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37577e+03 2.52688e+04 1.64751e+04 1.72077e+02 2.68373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50218e+04 -2.54036e+03 -1.43349e+05 4.65781e+02 -1.31470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86581e+04 -7.28123e+04 -5.81155e+04 3.23265e+02 -2.83256e+01 Constr. rmsd 3.48486e-06 DD step 398999 vol min/aver 0.492 load imb.: force 6.5% pme mesh/force 1.046 Step Time 399000 798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59827e+03 2.51965e+04 1.65056e+04 2.08608e+02 2.49450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51765e+04 -1.64531e+03 -1.44564e+05 4.51227e+02 -1.31931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82777e+04 -7.36535e+04 -5.81189e+04 3.21169e+02 2.13519e+02 Constr. rmsd 3.45964e-06 DD step 399999 vol min/aver 0.440 load imb.: force 6.7% pme mesh/force 1.052 Step Time 400000 800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44885e+03 2.53525e+04 1.65808e+04 1.73393e+02 2.49979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51390e+04 -1.85354e+03 -1.43964e+05 4.40973e+02 -1.31460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89489e+04 -7.25110e+04 -5.81697e+04 3.24868e+02 6.90205e+02 Constr. rmsd 3.38970e-06 DD step 400999 vol min/aver 0.452 load imb.: force 6.7% pme mesh/force 1.056 Step Time 401000 802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24548e+03 2.50646e+04 1.66954e+04 1.96641e+02 2.59240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52373e+04 -2.34630e+03 -1.43415e+05 4.33734e+02 -1.31771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81942e+04 -7.35764e+04 -5.82005e+04 3.20709e+02 1.37650e+02 Constr. rmsd 3.55499e-06 DD step 401999 vol min/aver 0.454 load imb.: force 6.4% pme mesh/force 1.044 Step Time 402000 804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36791e+03 2.54873e+04 1.64435e+04 1.34991e+02 2.59143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53464e+04 -3.36071e+03 -1.42506e+05 4.71158e+02 -1.31717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88219e+04 -7.28947e+04 -5.81081e+04 3.24168e+02 -1.06918e+02 Constr. rmsd 3.48397e-06 DD step 402999 vol min/aver 0.503 load imb.: force 7.0% pme mesh/force 1.037 Step Time 403000 806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49223e+03 2.55615e+04 1.62974e+04 1.81489e+02 2.52965e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51972e+04 -2.30280e+03 -1.44039e+05 4.41821e+02 -1.32035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79263e+04 -7.41088e+04 -5.79895e+04 3.19233e+02 -7.28801e+00 Constr. rmsd 3.42047e-06 DD step 403999 vol min/aver 0.519 load imb.: force 5.9% pme mesh/force 1.060 Step Time 404000 808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50140e+03 2.50975e+04 1.65305e+04 1.61400e+02 2.47741e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53801e+04 -1.92976e+03 -1.44959e+05 4.32893e+02 -1.33068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81711e+04 -7.48971e+04 -5.79806e+04 3.20582e+02 -2.33271e+02 Constr. rmsd 3.40506e-06 DD step 404999 vol min/aver 0.457 load imb.: force 7.0% pme mesh/force 1.053 Step Time 405000 810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47303e+03 2.56807e+04 1.64236e+04 1.61459e+02 2.55637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53538e+04 -2.22562e+03 -1.43332e+05 4.47626e+02 -1.31168e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89953e+04 -7.21729e+04 -5.80113e+04 3.25124e+02 7.22437e+01 Constr. rmsd 3.62151e-06 DD step 405999 vol min/aver 0.465 load imb.: force 8.1% pme mesh/force 1.041 Step Time 406000 812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53150e+03 2.51568e+04 1.65524e+04 1.85890e+02 2.58535e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51496e+04 -2.73557e+03 -1.43079e+05 4.53585e+02 -1.31499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79101e+04 -7.35888e+04 -5.80154e+04 3.19143e+02 -1.86268e+02 Constr. rmsd 3.44712e-06 DD step 406999 vol min/aver 0.491 load imb.: force 6.2% pme mesh/force 1.045 Step Time 407000 814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24745e+03 2.55990e+04 1.66421e+04 2.00316e+02 2.53274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55415e+04 -2.73702e+03 -1.42820e+05 4.54469e+02 -1.31423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81832e+04 -7.32394e+04 -5.79625e+04 3.20648e+02 -2.39978e+02 Constr. rmsd 3.44264e-06 DD step 407999 vol min/aver 0.471 load imb.: force 9.2% pme mesh/force 1.040 Step Time 408000 816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53870e+03 2.55544e+04 1.65418e+04 1.81219e+02 2.49003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55491e+04 -2.22664e+03 -1.43718e+05 4.52401e+02 -1.31735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83801e+04 -7.33546e+04 -5.79194e+04 3.21734e+02 -2.38622e+02 Constr. rmsd 3.37930e-06 DD step 408999 vol min/aver 0.467 load imb.: force 7.3% pme mesh/force 1.040 Step Time 409000 818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46950e+03 2.59577e+04 1.66061e+04 1.87786e+02 2.62254e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57014e+04 -2.75068e+03 -1.42455e+05 4.63686e+02 -1.30600e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86684e+04 -7.19316e+04 -5.77469e+04 3.23322e+02 3.65989e+02 Constr. rmsd 3.40327e-06 DD step 409999 vol min/aver 0.470 load imb.: force 9.3% pme mesh/force 1.074 Step Time 410000 820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43700e+03 2.54484e+04 1.65285e+04 2.13321e+02 2.51048e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53800e+04 -2.66529e+03 -1.42839e+05 4.51749e+02 -1.31295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88184e+04 -7.24767e+04 -5.78692e+04 3.24149e+02 -1.39216e+02 Constr. rmsd 3.49499e-06 DD step 410999 vol min/aver 0.403 load imb.: force 8.3% pme mesh/force 1.034 Step Time 411000 822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59973e+03 2.56223e+04 1.66106e+04 1.58635e+02 2.59823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54679e+04 -2.34823e+03 -1.43297e+05 4.37147e+02 -1.31086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89374e+04 -7.21489e+04 -5.77412e+04 3.24805e+02 -1.84816e+02 Constr. rmsd 3.46252e-06 DD step 411999 vol min/aver 0.467 load imb.: force 5.3% pme mesh/force 1.065 Step Time 412000 824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66658e+03 2.53060e+04 1.68290e+04 1.75638e+02 2.50456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54674e+04 -2.32823e+03 -1.43072e+05 4.41176e+02 -1.30945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87069e+04 -7.22383e+04 -5.77324e+04 3.23535e+02 -1.46635e+02 Constr. rmsd 3.42054e-06 DD step 412999 vol min/aver 0.471 load imb.: force 6.4% pme mesh/force 1.071 Step Time 413000 826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55943e+03 2.55408e+04 1.66868e+04 1.55244e+02 2.51028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55084e+04 -2.41503e+03 -1.43161e+05 4.59358e+02 -1.31172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83216e+04 -7.28506e+04 -5.76222e+04 3.21411e+02 -8.26199e+01 Constr. rmsd 3.48805e-06 DD step 413999 vol min/aver 0.428 load imb.: force 6.4% pme mesh/force 1.045 Step Time 414000 828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67411e+03 2.52436e+04 1.65913e+04 1.91707e+02 2.57342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51688e+04 -1.96720e+03 -1.43534e+05 5.04324e+02 -1.30891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83493e+04 -7.25421e+04 -5.77322e+04 3.21564e+02 -2.76244e+02 Constr. rmsd 3.47047e-06 DD step 414999 vol min/aver 0.455 load imb.: force 6.8% pme mesh/force 1.058 Step Time 415000 830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35611e+03 2.53325e+04 1.65343e+04 2.02710e+02 2.45647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57026e+04 -2.64051e+03 -1.42793e+05 4.63005e+02 -1.31791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89434e+04 -7.28472e+04 -5.76934e+04 3.24838e+02 9.27671e+01 Constr. rmsd 3.52062e-06 DD step 415999 vol min/aver 0.450 load imb.: force 6.5% pme mesh/force 1.067 Step Time 416000 832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46193e+03 2.57322e+04 1.66229e+04 2.25028e+02 2.47698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53320e+04 -2.46472e+03 -1.43067e+05 4.48571e+02 -1.30896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91984e+04 -7.16978e+04 -5.77237e+04 3.26243e+02 -3.59854e+01 Constr. rmsd 3.49073e-06 DD step 416999 vol min/aver 0.459 load imb.: force 5.8% pme mesh/force 1.057 Step Time 417000 834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48909e+03 2.56744e+04 1.65751e+04 1.93858e+02 2.49788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53716e+04 -3.23943e+03 -1.41972e+05 4.62011e+02 -1.30691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85097e+04 -7.21812e+04 -5.77052e+04 3.22448e+02 -1.30716e+02 Constr. rmsd 3.39176e-06 DD step 417999 vol min/aver 0.456 load imb.: force 5.1% pme mesh/force 1.069 Step Time 418000 836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74368e+03 2.53024e+04 1.64189e+04 2.13163e+02 2.53819e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52765e+04 -2.34676e+03 -1.42559e+05 4.45128e+02 -1.30521e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82295e+04 -7.22918e+04 -5.78598e+04 3.20904e+02 -2.86597e+02 Constr. rmsd 3.53396e-06 DD step 418999 vol min/aver 0.435 load imb.: force 8.0% pme mesh/force 1.071 Step Time 419000 838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47289e+03 2.53939e+04 1.66636e+04 1.66476e+02 2.49229e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53452e+04 -2.35580e+03 -1.43092e+05 4.70653e+02 -1.31133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86772e+04 -7.24561e+04 -5.79267e+04 3.23371e+02 -3.31922e+02 Constr. rmsd 3.40853e-06 DD step 419999 vol min/aver 0.442 load imb.: force 6.7% pme mesh/force 1.042 Step Time 420000 840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65627e+03 2.54312e+04 1.66897e+04 1.72886e+02 2.60348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53022e+04 -3.21525e+03 -1.41504e+05 4.49844e+02 -1.30018e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93464e+04 -7.06717e+04 -5.77410e+04 3.27059e+02 -4.32184e+02 Constr. rmsd 3.59033e-06 DD step 420999 vol min/aver 0.445 load imb.: force 7.9% pme mesh/force 1.049 Step Time 421000 842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38107e+03 2.58631e+04 1.65009e+04 1.85955e+02 2.56001e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53644e+04 -1.88030e+03 -1.42667e+05 5.15503e+02 -1.29906e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88622e+04 -7.10434e+04 -5.76715e+04 3.24390e+02 7.64090e+02 Constr. rmsd 3.61053e-06 DD step 421999 vol min/aver 0.464 load imb.: force 5.4% pme mesh/force 1.053 Step Time 422000 844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49630e+03 2.51711e+04 1.66032e+04 1.98395e+02 2.53775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48972e+04 -1.91834e+03 -1.43757e+05 4.74501e+02 -1.31091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93842e+04 -7.17069e+04 -5.75152e+04 3.27267e+02 2.92635e+02 Constr. rmsd 3.67041e-06 DD step 422999 vol min/aver 0.479 load imb.: force 7.8% pme mesh/force 1.041 Step Time 423000 846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55199e+03 2.54243e+04 1.65926e+04 1.48562e+02 2.51624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49288e+04 -1.89736e+03 -1.44108e+05 4.55273e+02 -1.31245e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82347e+04 -7.30102e+04 -5.72562e+04 3.20932e+02 2.41448e+02 Constr. rmsd 3.40657e-06 DD step 423999 vol min/aver 0.465 load imb.: force 5.6% pme mesh/force 1.046 Step Time 424000 848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70583e+03 2.54589e+04 1.64421e+04 1.61755e+02 2.49923e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46857e+04 -2.19446e+03 -1.43637e+05 4.62387e+02 -1.30787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88675e+04 -7.19192e+04 -5.73605e+04 3.24420e+02 2.64427e+02 Constr. rmsd 3.48623e-06 DD step 424999 vol min/aver 0.451 load imb.: force 9.2% pme mesh/force 1.038 Step Time 425000 850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64990e+03 2.52684e+04 1.63938e+04 1.45891e+02 2.40133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48840e+04 -2.52159e+03 -1.43786e+05 4.51037e+02 -1.31881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86325e+04 -7.32486e+04 -5.72432e+04 3.23125e+02 -1.08531e+02 Constr. rmsd 3.55637e-06 DD step 425999 vol min/aver 0.500 load imb.: force 5.8% pme mesh/force 1.057 Step Time 426000 852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41892e+03 2.49900e+04 1.66180e+04 1.83720e+02 2.51347e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49707e+04 -2.64660e+03 -1.43354e+05 4.56998e+02 -1.31791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84050e+04 -7.33855e+04 -5.71530e+04 3.21871e+02 -6.95031e+01 Constr. rmsd 3.75012e-06 DD step 426999 vol min/aver 0.463 load imb.: force 5.2% pme mesh/force 1.052 Step Time 427000 854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52493e+03 2.50236e+04 1.66619e+04 2.07793e+02 2.53133e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52595e+04 -2.29188e+03 -1.43465e+05 4.57506e+02 -1.31609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88339e+04 -7.27751e+04 -5.71247e+04 3.24234e+02 2.87424e+02 Constr. rmsd 3.56019e-06 DD step 427999 vol min/aver 0.461 load imb.: force 7.6% pme mesh/force 1.046 Step Time 428000 856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47904e+03 2.58440e+04 1.65708e+04 1.79473e+02 2.47538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46941e+04 -2.82512e+03 -1.43102e+05 4.63983e+02 -1.30609e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90580e+04 -7.15507e+04 -5.70306e+04 3.25469e+02 9.21052e+00 Constr. rmsd 3.49935e-06 DD step 428999 vol min/aver 0.497 load imb.: force 5.3% pme mesh/force 1.052 Step Time 429000 858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34658e+03 2.54731e+04 1.64192e+04 1.72378e+02 2.62898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50423e+04 -2.63583e+03 -1.42961e+05 4.64432e+02 -1.31135e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90150e+04 -7.21199e+04 -5.70543e+04 3.25232e+02 -1.34874e+02 Constr. rmsd 3.56904e-06 DD step 429999 vol min/aver 0.477 load imb.: force 7.5% pme mesh/force 1.072 Step Time 430000 860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60517e+03 2.55671e+04 1.66670e+04 1.89732e+02 2.53151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52538e+04 -2.66260e+03 -1.42532e+05 4.36931e+02 -1.30451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88303e+04 -7.16209e+04 -5.71009e+04 3.24214e+02 -2.33457e+02 Constr. rmsd 3.44557e-06 DD step 430999 vol min/aver 0.469 load imb.: force 4.5% pme mesh/force 1.069 Step Time 431000 862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37452e+03 2.58703e+04 1.65322e+04 1.78647e+02 2.50546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54709e+04 -2.45521e+03 -1.42722e+05 4.69948e+02 -1.30717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94591e+04 -7.12580e+04 -5.72108e+04 3.27680e+02 2.55792e+02 Constr. rmsd 3.70453e-06 DD step 431999 vol min/aver 0.489 load imb.: force 8.9% pme mesh/force 1.023 Step Time 432000 864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44664e+03 2.57681e+04 1.62697e+04 1.92132e+02 2.50192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48203e+04 -2.91993e+03 -1.42543e+05 4.78088e+02 -1.30626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91785e+04 -7.14478e+04 -5.72045e+04 3.26133e+02 -2.53886e+02 Constr. rmsd 3.57288e-06 DD step 432999 vol min/aver 0.483 load imb.: force 5.4% pme mesh/force 1.066 Step Time 433000 866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59603e+03 2.55166e+04 1.65026e+04 2.02446e+02 2.56784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53036e+04 -2.96490e+03 -1.42230e+05 4.73547e+02 -1.30639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89403e+04 -7.16990e+04 -5.70036e+04 3.24821e+02 -4.60796e+01 Constr. rmsd 3.38685e-06 DD step 433999 vol min/aver 0.473 load imb.: force 6.2% pme mesh/force 1.052 Step Time 434000 868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54593e+03 2.56115e+04 1.65097e+04 1.90454e+02 2.58689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54275e+04 -3.39407e+03 -1.41590e+05 4.62472e+02 -1.30504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86326e+04 -7.18718e+04 -5.70126e+04 3.23125e+02 3.80620e+00 Constr. rmsd 3.45188e-06 DD step 434999 vol min/aver 0.442 load imb.: force 5.8% pme mesh/force 1.048 Step Time 435000 870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33607e+03 2.54813e+04 1.65498e+04 1.64928e+02 2.56694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51897e+04 -2.68675e+03 -1.43175e+05 4.45065e+02 -1.31507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83034e+04 -7.32038e+04 -5.69457e+04 3.21311e+02 -2.48325e+01 Constr. rmsd 3.49237e-06 DD step 435999 vol min/aver 0.445 load imb.: force 6.3% pme mesh/force 1.059 Step Time 436000 872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57539e+03 2.54317e+04 1.64429e+04 1.81241e+02 2.43946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52355e+04 -2.49517e+03 -1.43896e+05 4.29071e+02 -1.32127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90259e+04 -7.31013e+04 -5.69090e+04 3.25292e+02 -2.20874e+02 Constr. rmsd 3.40794e-06 DD step 436999 vol min/aver 0.458 load imb.: force 8.0% pme mesh/force 1.035 Step Time 437000 874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48594e+03 2.54303e+04 1.65498e+04 1.91694e+02 2.48780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54433e+04 -3.71397e+03 -1.41783e+05 4.54219e+02 -1.31341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89259e+04 -7.24150e+04 -5.68971e+04 3.24741e+02 -7.19440e+02 Constr. rmsd 3.55798e-06 DD step 437999 vol min/aver 0.491 load imb.: force 10.0% pme mesh/force 1.022 Step Time 438000 876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61763e+03 2.50867e+04 1.64019e+04 1.94718e+02 2.59198e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51668e+04 -1.92864e+03 -1.44259e+05 4.56574e+02 -1.32004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84693e+04 -7.35352e+04 -5.67327e+04 3.22225e+02 2.02692e+02 Constr. rmsd 3.38862e-06 DD step 438999 vol min/aver 0.505 load imb.: force 7.5% pme mesh/force 1.054 Step Time 439000 878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41126e+03 2.52329e+04 1.63607e+04 1.68567e+02 2.47705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49242e+04 -2.61923e+03 -1.44543e+05 4.98406e+02 -1.32938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87570e+04 -7.41806e+04 -5.67395e+04 3.23811e+02 -2.22620e+02 Constr. rmsd 3.54795e-06 DD step 439999 vol min/aver 0.447 load imb.: force 8.9% pme mesh/force 1.024 Step Time 440000 880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37166e+03 2.52656e+04 1.64276e+04 2.11464e+02 2.53119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50071e+04 -2.34721e+03 -1.44180e+05 5.01339e+02 -1.32225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88102e+04 -7.34150e+04 -5.65327e+04 3.24104e+02 9.84457e+01 Constr. rmsd 3.68960e-06 DD step 440999 vol min/aver 0.489 load imb.: force 5.5% pme mesh/force 1.058 Step Time 441000 882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57262e+03 2.54639e+04 1.65247e+04 1.58752e+02 2.44621e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51742e+04 -3.17772e+03 -1.42721e+05 4.63145e+02 -1.31444e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84635e+04 -7.29805e+04 -5.65583e+04 3.22193e+02 -2.06808e+02 Constr. rmsd 3.43585e-06 DD step 441999 vol min/aver 0.497 load imb.: force 7.3% pme mesh/force 1.043 Step Time 442000 884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59186e+03 2.52861e+04 1.63104e+04 2.02989e+02 2.48601e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49767e+04 -2.08561e+03 -1.44654e+05 4.38923e+02 -1.32400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81519e+04 -7.42484e+04 -5.63266e+04 3.20476e+02 -2.06444e+02 Constr. rmsd 3.40877e-06 DD step 442999 vol min/aver 0.488 load imb.: force 7.5% pme mesh/force 1.040 Step Time 443000 886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43668e+03 2.55861e+04 1.64723e+04 1.70847e+02 2.52850e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51797e+04 -2.47142e+03 -1.43616e+05 4.65784e+02 -1.31607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83269e+04 -7.32796e+04 -5.62981e+04 3.21440e+02 3.71432e+02 Constr. rmsd 3.52927e-06 DD step 443999 vol min/aver 0.476 load imb.: force 8.6% pme mesh/force 1.061 Step Time 444000 888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44102e+03 2.57428e+04 1.65131e+04 1.77296e+02 2.51452e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50040e+04 -2.38904e+03 -1.44573e+05 4.53910e+02 -1.32124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79569e+04 -7.41667e+04 -5.63632e+04 3.19401e+02 -4.74146e+01 Constr. rmsd 3.52381e-06 DD step 444999 vol min/aver 0.490 load imb.: force 5.2% pme mesh/force 1.047 Step Time 445000 890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44548e+03 2.51367e+04 1.65321e+04 1.80032e+02 2.50814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52768e+04 -2.78365e+03 -1.43036e+05 4.50016e+02 -1.31844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82462e+04 -7.35982e+04 -5.63825e+04 3.20996e+02 5.24784e+01 Constr. rmsd 3.48166e-06 DD step 445999 vol min/aver 0.470 load imb.: force 6.3% pme mesh/force 1.062 Step Time 446000 892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43645e+03 2.53129e+04 1.67142e+04 1.83012e+02 2.55177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51893e+04 -2.60428e+03 -1.43457e+05 4.50144e+02 -1.31602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84617e+04 -7.31400e+04 -5.62926e+04 3.22183e+02 1.30232e+02 Constr. rmsd 3.51039e-06 DD step 446999 vol min/aver 0.469 load imb.: force 5.8% pme mesh/force 1.052 Step Time 447000 894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68636e+03 2.52475e+04 1.65064e+04 1.88848e+02 2.48354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50055e+04 -2.72208e+03 -1.44194e+05 4.38145e+02 -1.32371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87097e+04 -7.36615e+04 -5.61488e+04 3.23550e+02 2.47461e+02 Constr. rmsd 3.53090e-06 DD step 447999 vol min/aver 0.480 load imb.: force 5.3% pme mesh/force 1.037 Step Time 448000 896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45271e+03 2.50765e+04 1.65301e+04 1.68114e+02 2.55969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49514e+04 -2.87338e+03 -1.43758e+05 4.44121e+02 -1.32351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80114e+04 -7.43397e+04 -5.61086e+04 3.19702e+02 -1.95663e+02 Constr. rmsd 3.48510e-06 DD step 448999 vol min/aver 0.484 load imb.: force 7.0% pme mesh/force 1.051 Step Time 449000 898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28669e+03 2.50063e+04 1.64564e+04 2.19444e+02 2.50736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48606e+04 -2.43414e+03 -1.44652e+05 4.63105e+02 -1.33008e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85603e+04 -7.44474e+04 -5.61342e+04 3.22727e+02 5.92931e+02 Constr. rmsd 3.50765e-06 DD step 449999 vol min/aver 0.484 load imb.: force 6.1% pme mesh/force 1.067 Step Time 450000 900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72084e+03 2.52368e+04 1.64616e+04 2.03541e+02 2.40587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48688e+04 -3.00013e+03 -1.43933e+05 4.29733e+02 -1.32343e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83500e+04 -7.39931e+04 -5.58298e+04 3.21568e+02 -4.08379e+02 Constr. rmsd 3.49802e-06 DD step 450999 vol min/aver 0.500 load imb.: force 6.0% pme mesh/force 1.053 Step Time 451000 902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54788e+03 2.58100e+04 1.65535e+04 1.83379e+02 2.51511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51934e+04 -1.98851e+03 -1.44629e+05 4.00014e+02 -1.31801e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84278e+04 -7.33736e+04 -5.58918e+04 3.21996e+02 1.48285e+02 Constr. rmsd 3.51679e-06 DD step 451999 vol min/aver 0.466 load imb.: force 6.6% pme mesh/force 1.066 Step Time 452000 904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68177e+03 2.52356e+04 1.65913e+04 2.27199e+02 2.50813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50020e+04 -2.43139e+03 -1.44575e+05 4.62965e+02 -1.32302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80237e+04 -7.42780e+04 -5.59450e+04 3.19770e+02 -1.34874e+02 Constr. rmsd 3.46851e-06 DD step 452999 vol min/aver 0.490 load imb.: force 8.8% pme mesh/force 1.053 Step Time 453000 906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67530e+03 2.51080e+04 1.68070e+04 1.77724e+02 2.53032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50047e+04 -2.61969e+03 -1.43476e+05 4.49036e+02 -1.31353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82017e+04 -7.31517e+04 -5.60778e+04 3.20751e+02 -1.90706e+02 Constr. rmsd 3.42797e-06 DD step 453999 vol min/aver 0.461 load imb.: force 7.3% pme mesh/force 1.045 Step Time 454000 908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50163e+03 2.54342e+04 1.63996e+04 1.88292e+02 2.57058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48914e+04 -2.44346e+03 -1.43437e+05 4.62626e+02 -1.31215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82460e+04 -7.29690e+04 -5.61241e+04 3.20994e+02 5.85318e+02 Constr. rmsd 3.48697e-06 DD step 454999 vol min/aver 0.491 load imb.: force 5.8% pme mesh/force 1.047 Step Time 455000 910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48583e+03 2.53624e+04 1.65123e+04 2.53677e+02 2.51837e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48909e+04 -2.89406e+03 -1.43430e+05 4.44036e+02 -1.31638e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87090e+04 -7.29292e+04 -5.61002e+04 3.23546e+02 9.90259e+01 Constr. rmsd 3.58777e-06 DD step 455999 vol min/aver 0.476 load imb.: force 7.9% pme mesh/force 1.027 Step Time 456000 912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39525e+03 2.53512e+04 1.66430e+04 1.92766e+02 2.52783e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49754e+04 -2.36530e+03 -1.43984e+05 4.36054e+02 -1.31778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83759e+04 -7.34024e+04 -5.61085e+04 3.21710e+02 3.26439e+02 Constr. rmsd 3.38871e-06 DD step 456999 vol min/aver 0.509 load imb.: force 5.2% pme mesh/force 1.065 Step Time 457000 914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73719e+03 2.53469e+04 1.65789e+04 1.54033e+02 2.49492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52649e+04 -2.40190e+03 -1.43582e+05 4.60723e+02 -1.31477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87097e+04 -7.27669e+04 -5.61779e+04 3.23550e+02 -2.10152e+02 Constr. rmsd 3.41980e-06 DD step 457999 vol min/aver 0.493 load imb.: force 9.3% pme mesh/force 1.075 Step Time 458000 916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47180e+03 2.57501e+04 1.65257e+04 1.61283e+02 2.45514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52113e+04 -2.66658e+03 -1.42476e+05 4.38346e+02 -1.30552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91397e+04 -7.14119e+04 -5.61771e+04 3.25920e+02 -3.82348e+02 Constr. rmsd 3.57295e-06 DD step 458999 vol min/aver 0.479 load imb.: force 7.0% pme mesh/force 1.029 Step Time 459000 918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62963e+03 2.60450e+04 1.64900e+04 1.73203e+02 2.41987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50018e+04 -2.06967e+03 -1.43313e+05 4.59672e+02 -1.30167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82656e+04 -7.19019e+04 -5.58193e+04 3.21102e+02 -2.14495e+02 Constr. rmsd 3.54148e-06 DD step 459999 vol min/aver 0.510 load imb.: force 6.5% pme mesh/force 1.061 Step Time 460000 920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68582e+03 2.58585e+04 1.64962e+04 1.66949e+02 2.50039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46912e+04 -2.76409e+03 -1.43254e+05 4.58842e+02 -1.30542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92192e+04 -7.13229e+04 -5.59273e+04 3.26358e+02 -5.51297e+02 Constr. rmsd 3.37491e-06 DD step 460999 vol min/aver 0.494 load imb.: force 6.7% pme mesh/force 1.056 Step Time 461000 922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51500e+03 2.60275e+04 1.67449e+04 1.59014e+02 2.47648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47708e+04 -2.91525e+03 -1.42616e+05 4.39353e+02 -1.29940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.98120e+04 -7.01276e+04 -5.57766e+04 3.29624e+02 -4.70761e+02 Constr. rmsd 3.64975e-06 DD step 461999 vol min/aver 0.522 load imb.: force 7.5% pme mesh/force 1.061 Step Time 462000 924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48588e+03 2.57103e+04 1.65068e+04 1.96277e+02 2.46728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55023e+04 -2.98806e+03 -1.41082e+05 4.97406e+02 -1.29708e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91682e+04 -7.05400e+04 -5.60937e+04 3.26077e+02 1.62631e+02 Constr. rmsd 3.50903e-06 DD step 462999 vol min/aver 0.488 load imb.: force 6.1% pme mesh/force 1.071 Step Time 463000 926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44517e+03 2.55147e+04 1.66843e+04 1.89188e+02 2.51745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53598e+04 -2.51431e+03 -1.42998e+05 4.38888e+02 -1.31083e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87095e+04 -7.23731e+04 -5.59746e+04 3.23549e+02 -1.60398e+02 Constr. rmsd 3.52210e-06 DD step 463999 vol min/aver 0.506 load imb.: force 7.9% pme mesh/force 1.041 Step Time 464000 928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43767e+03 2.55656e+04 1.65640e+04 1.89464e+02 2.48703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52089e+04 -3.31581e+03 -1.43030e+05 4.83027e+02 -1.31828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87157e+04 -7.31121e+04 -5.57955e+04 3.23583e+02 -4.67937e+02 Constr. rmsd 3.38081e-06 DD step 464999 vol min/aver 0.479 load imb.: force 5.3% pme mesh/force 1.047 Step Time 465000 930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44381e+03 2.52339e+04 1.67709e+04 1.91253e+02 2.43692e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55546e+04 -2.07599e+03 -1.44270e+05 4.49928e+02 -1.32374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92290e+04 -7.31448e+04 -5.57369e+04 3.26412e+02 -2.00928e+02 Constr. rmsd 3.53698e-06 DD step 465999 vol min/aver 0.455 load imb.: force 7.4% pme mesh/force 1.055 Step Time 466000 932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50162e+03 2.55597e+04 1.62773e+04 1.72727e+02 2.46941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51199e+04 -2.15680e+03 -1.44164e+05 4.61166e+02 -1.31999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87289e+04 -7.32700e+04 -5.56236e+04 3.23656e+02 2.81678e+01 Constr. rmsd 3.42417e-06 DD step 466999 vol min/aver 0.456 load imb.: force 6.7% pme mesh/force 1.030 Step Time 467000 934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41502e+03 2.54092e+04 1.64300e+04 1.60669e+02 2.61641e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.44647e+04 -2.37087e+03 -1.43806e+05 4.38699e+02 -1.31172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82860e+04 -7.28857e+04 -5.55813e+04 3.21215e+02 -5.62598e+01 Constr. rmsd 3.50496e-06 DD step 467999 vol min/aver 0.491 load imb.: force 6.2% pme mesh/force 1.053 Step Time 468000 936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45916e+03 2.55011e+04 1.65091e+04 1.97378e+02 2.54870e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51564e+04 -3.43472e+03 -1.42216e+05 4.59740e+02 -1.31132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82845e+04 -7.28479e+04 -5.55774e+04 3.21207e+02 -1.46801e+02 Constr. rmsd 3.67264e-06 DD step 468999 vol min/aver 0.449 load imb.: force 5.7% pme mesh/force 1.069 Step Time 469000 938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46987e+03 2.51283e+04 1.64502e+04 1.54605e+02 2.52334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50688e+04 -2.63124e+03 -1.43545e+05 4.48736e+02 -1.32070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81536e+04 -7.39169e+04 -5.56521e+04 3.20485e+02 2.05928e+02 Constr. rmsd 3.48112e-06 DD step 469999 vol min/aver 0.459 load imb.: force 7.0% pme mesh/force 1.032 Step Time 470000 940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54250e+03 2.55225e+04 1.64487e+04 2.01335e+02 2.45469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53978e+04 -2.39757e+03 -1.43918e+05 4.57454e+02 -1.32086e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80382e+04 -7.40476e+04 -5.54450e+04 3.19849e+02 -2.74458e+02 Constr. rmsd 3.43306e-06 DD step 470999 vol min/aver 0.465 load imb.: force 5.0% pme mesh/force 1.058 Step Time 471000 942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57785e+03 2.54074e+04 1.64978e+04 2.23634e+02 2.53179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49502e+04 -2.10703e+03 -1.43932e+05 4.21388e+02 -1.31329e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85270e+04 -7.28021e+04 -5.54402e+04 3.22543e+02 1.96179e+02 Constr. rmsd 3.44982e-06 DD step 471999 vol min/aver 0.471 load imb.: force 9.4% pme mesh/force 1.025 Step Time 472000 944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52354e+03 2.53047e+04 1.64946e+04 1.72537e+02 2.51818e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49868e+04 -2.39063e+03 -1.43698e+05 4.45669e+02 -1.31616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86057e+04 -7.30105e+04 -5.54168e+04 3.22977e+02 -5.15388e+01 Constr. rmsd 3.41881e-06 DD step 472999 vol min/aver 0.463 load imb.: force 7.3% pme mesh/force 1.047 Step Time 473000 946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54238e+03 2.54722e+04 1.64499e+04 1.79408e+02 2.53927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49548e+04 -2.70249e+03 -1.43188e+05 4.80258e+02 -1.31182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80146e+04 -7.31672e+04 -5.54091e+04 3.19719e+02 -3.97614e+02 Constr. rmsd 3.55465e-06 DD step 473999 vol min/aver 0.473 load imb.: force 7.0% pme mesh/force 1.039 Step Time 474000 948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69942e+03 2.54456e+04 1.64263e+04 1.94627e+02 2.52274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50421e+04 -2.25605e+03 -1.43484e+05 4.57965e+02 -1.31036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90049e+04 -7.20307e+04 -5.53167e+04 3.25177e+02 4.89410e+02 Constr. rmsd 3.54319e-06 DD step 474999 vol min/aver 0.481 load imb.: force 6.2% pme mesh/force 1.046 Step Time 475000 950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58389e+03 2.57867e+04 1.64385e+04 1.77667e+02 2.52756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50296e+04 -2.70701e+03 -1.43085e+05 4.31007e+02 -1.30876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91079e+04 -7.17682e+04 -5.51966e+04 3.25744e+02 3.16333e+02 Constr. rmsd 3.46941e-06 DD step 475999 vol min/aver 0.497 load imb.: force 6.4% pme mesh/force 1.051 Step Time 476000 952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48311e+03 2.56047e+04 1.63683e+04 1.53461e+02 2.49171e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47819e+04 -2.85482e+03 -1.43274e+05 4.69267e+02 -1.31340e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87748e+04 -7.25653e+04 -5.52547e+04 3.23909e+02 -4.40067e+02 Constr. rmsd 3.50022e-06 DD step 476999 vol min/aver 0.458 load imb.: force 7.8% pme mesh/force 1.070 Step Time 477000 954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58222e+03 2.47668e+04 1.63140e+04 1.59085e+02 2.51911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47206e+04 -2.82870e+03 -1.43739e+05 4.37470e+02 -1.32510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82522e+04 -7.42579e+04 -5.53123e+04 3.21029e+02 -6.39664e+02 Constr. rmsd 3.48866e-06 DD step 477999 vol min/aver 0.467 load imb.: force 6.1% pme mesh/force 1.052 Step Time 478000 956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66425e+03 2.52249e+04 1.64493e+04 1.57398e+02 2.47143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49543e+04 -2.56638e+03 -1.43916e+05 4.57473e+02 -1.32012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86185e+04 -7.33932e+04 -5.53412e+04 3.23047e+02 1.30121e+02 Constr. rmsd 3.55750e-06 DD step 478999 vol min/aver 0.449 load imb.: force 7.9% pme mesh/force 1.048 Step Time 479000 958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52290e+03 2.58487e+04 1.63082e+04 1.65653e+02 2.44441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49072e+04 -2.73890e+03 -1.43435e+05 4.55466e+02 -1.31336e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86956e+04 -7.26403e+04 -5.51711e+04 3.23472e+02 -4.14693e+02 Constr. rmsd 3.38982e-06 DD step 479999 vol min/aver 0.502 load imb.: force 7.5% pme mesh/force 1.064 Step Time 480000 960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64359e+03 2.57057e+04 1.65114e+04 1.86470e+02 2.50109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48368e+04 -2.04511e+03 -1.44123e+05 4.50432e+02 -1.31006e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85910e+04 -7.24150e+04 -5.51518e+04 3.22896e+02 2.76647e+02 Constr. rmsd 3.43790e-06 DD step 480999 vol min/aver 0.456 load imb.: force 7.2% pme mesh/force 1.067 Step Time 481000 962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49546e+03 2.55839e+04 1.63095e+04 1.90240e+02 2.55222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48151e+04 -1.66531e+03 -1.44614e+05 4.53295e+02 -1.31510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87854e+04 -7.27243e+04 -5.50928e+04 3.23967e+02 4.01838e+02 Constr. rmsd 3.52605e-06 DD step 481999 vol min/aver 0.440 load imb.: force 7.5% pme mesh/force 1.044 Step Time 482000 964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37428e+03 2.53486e+04 1.65420e+04 1.97458e+02 2.56249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47831e+04 -3.10180e+03 -1.43382e+05 4.25593e+02 -1.31817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83283e+04 -7.34885e+04 -5.50438e+04 3.21448e+02 -1.72351e+02 Constr. rmsd 3.59085e-06 DD step 482999 vol min/aver 0.488 load imb.: force 7.8% pme mesh/force 1.027 Step Time 483000 966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43003e+03 2.54937e+04 1.64965e+04 1.83048e+02 2.43893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48165e+04 -3.21794e+03 -1.43137e+05 4.35239e+02 -1.31694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88943e+04 -7.27993e+04 -5.48916e+04 3.24567e+02 -3.99440e+02 Constr. rmsd 3.60242e-06 DD step 483999 vol min/aver 0.481 load imb.: force 6.4% pme mesh/force 1.074 Step Time 484000 968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52116e+03 2.53195e+04 1.64867e+04 1.84851e+02 2.50357e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46481e+04 -2.49402e+03 -1.43363e+05 4.93834e+02 -1.30996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84528e+04 -7.25427e+04 -5.49653e+04 3.22134e+02 4.24749e+01 Constr. rmsd 3.52380e-06 DD step 484999 vol min/aver 0.457 load imb.: force 6.6% pme mesh/force 1.052 Step Time 485000 970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64654e+03 2.51206e+04 1.64708e+04 1.59862e+02 2.43962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48099e+04 -2.48478e+03 -1.43679e+05 4.70119e+02 -1.31666e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93288e+04 -7.23377e+04 -5.50981e+04 3.26962e+02 -5.21704e+02 Constr. rmsd 3.51093e-06 DD step 485999 vol min/aver 0.475 load imb.: force 9.7% pme mesh/force 1.067 Step Time 486000 972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48672e+03 2.57564e+04 1.64931e+04 1.94854e+02 2.50649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50584e+04 -2.02778e+03 -1.43606e+05 4.49859e+02 -1.30805e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83677e+04 -7.24372e+04 -5.52261e+04 3.21665e+02 7.62049e+01 Constr. rmsd 3.40482e-06 DD step 486999 vol min/aver 0.502 load imb.: force 7.0% pme mesh/force 1.072 Step Time 487000 974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53028e+03 2.57313e+04 1.65019e+04 1.78859e+02 2.52256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48945e+04 -2.73232e+03 -1.43161e+05 4.44430e+02 -1.30878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84354e+04 -7.24427e+04 -5.51256e+04 3.22038e+02 1.27826e+02 Constr. rmsd 3.41002e-06 DD step 487999 vol min/aver 0.520 load imb.: force 9.3% pme mesh/force 1.031 Step Time 488000 976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48799e+03 2.54084e+04 1.64215e+04 1.86919e+02 2.45634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51929e+04 -2.93737e+03 -1.42307e+05 4.81947e+02 -1.30994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81906e+04 -7.28032e+04 -5.51377e+04 3.20689e+02 -2.97735e+02 Constr. rmsd 3.61633e-06 DD step 488999 vol min/aver 0.514 load imb.: force 16.3% pme mesh/force 1.033 Step Time 489000 978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51289e+03 2.53715e+04 1.65608e+04 1.93611e+02 2.39753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50308e+04 -3.34797e+03 -1.42801e+05 4.39791e+02 -1.31704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80581e+04 -7.36458e+04 -5.48516e+04 3.19959e+02 -1.00114e+03 Constr. rmsd 3.55620e-06 DD step 489999 vol min/aver 0.496 load imb.: force 7.4% pme mesh/force 1.058 Step Time 490000 980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44819e+03 2.58223e+04 1.62464e+04 2.11208e+02 2.50179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51473e+04 -1.75818e+03 -1.44765e+05 4.56434e+02 -1.31984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82561e+04 -7.37280e+04 -5.46804e+04 3.21050e+02 7.18180e+01 Constr. rmsd 3.69886e-06 DD step 490999 vol min/aver 0.492 load imb.: force 7.8% pme mesh/force 1.032 Step Time 491000 982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54517e+03 2.56388e+04 1.64619e+04 1.63237e+02 2.46743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50590e+04 -2.48319e+03 -1.43541e+05 4.64676e+02 -1.31342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85051e+04 -7.28370e+04 -5.48399e+04 3.22422e+02 -5.98653e+01 Constr. rmsd 3.48216e-06 DD step 491999 vol min/aver 0.527 load imb.: force 8.1% pme mesh/force 1.036 Step Time 492000 984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44437e+03 2.53513e+04 1.66431e+04 1.92546e+02 2.50124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52361e+04 -1.59253e+03 -1.44895e+05 4.37129e+02 -1.32154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93273e+04 -7.28267e+04 -5.43305e+04 3.26954e+02 2.93416e+02 Constr. rmsd 3.54658e-06 DD step 492999 vol min/aver 0.500 load imb.: force 8.1% pme mesh/force 1.047 Step Time 493000 986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66967e+03 2.56028e+04 1.65667e+04 1.83388e+02 2.50901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51780e+04 -2.91381e+03 -1.42782e+05 4.50682e+02 -1.30892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89433e+04 -7.19487e+04 -5.43413e+04 3.24837e+02 -2.35891e+02 Constr. rmsd 3.55620e-06 DD step 493999 vol min/aver 0.477 load imb.: force 9.8% pme mesh/force 1.048 Step Time 494000 988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29655e+03 2.54138e+04 1.66064e+04 2.05264e+02 2.52101e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51541e+04 -2.57830e+03 -1.43038e+05 4.77676e+02 -1.31250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89946e+04 -7.22554e+04 -5.44008e+04 3.25120e+02 9.73446e+01 Constr. rmsd 3.66478e-06 DD step 494999 vol min/aver 0.517 load imb.: force 5.6% pme mesh/force 1.061 Step Time 495000 990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64612e+03 2.58044e+04 1.66834e+04 1.59053e+02 2.59572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51113e+04 -2.86972e+03 -1.42853e+05 4.51444e+02 -1.30494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88091e+04 -7.16852e+04 -5.43704e+04 3.24098e+02 -1.13629e+02 Constr. rmsd 3.40289e-06 DD step 495999 vol min/aver 0.507 load imb.: force 8.3% pme mesh/force 1.040 Step Time 496000 992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52453e+03 2.53819e+04 1.66145e+04 2.28714e+02 2.55609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49924e+04 -2.38919e+03 -1.43466e+05 4.98465e+02 -1.31043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89576e+04 -7.20856e+04 -5.43101e+04 3.24916e+02 1.42848e+02 Constr. rmsd 3.56415e-06 DD step 496999 vol min/aver 0.455 load imb.: force 5.2% pme mesh/force 1.068 Step Time 497000 994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67539e+03 2.58117e+04 1.66193e+04 2.07184e+02 2.41499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51999e+04 -2.56286e+03 -1.43844e+05 5.13090e+02 -1.31365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86330e+04 -7.27323e+04 -5.43232e+04 3.23127e+02 -3.15499e+02 Constr. rmsd 3.58374e-06 DD step 497999 vol min/aver 0.505 load imb.: force 7.9% pme mesh/force 1.037 Step Time 498000 996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64340e+03 2.52215e+04 1.64374e+04 1.72014e+02 2.42938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48098e+04 -2.69738e+03 -1.44333e+05 4.45534e+02 -1.32491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83303e+04 -7.41610e+04 -5.44497e+04 3.21459e+02 -1.21907e+02 Constr. rmsd 3.58561e-06 DD step 498999 vol min/aver 0.517 load imb.: force 7.2% pme mesh/force 1.039 Step Time 499000 998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57226e+03 2.56318e+04 1.65150e+04 1.65346e+02 2.48214e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47709e+04 -3.15028e+03 -1.43530e+05 4.63142e+02 -1.31622e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82713e+04 -7.33505e+04 -5.43259e+04 3.21134e+02 -2.04002e+02 Constr. rmsd 3.40104e-06 DD step 499999 vol min/aver 0.536 load imb.: force 9.2% pme mesh/force 1.043 Step Time 500000 1000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51721e+03 2.57943e+04 1.65557e+04 1.69821e+02 2.49261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51424e+04 -2.50152e+03 -1.43714e+05 4.59414e+02 -1.31369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87372e+04 -7.26314e+04 -5.42073e+04 3.23702e+02 -2.20591e+02 Constr. rmsd 3.66181e-06 DD step 500999 vol min/aver 0.515 load imb.: force 6.3% pme mesh/force 1.054 Step Time 501000 1002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38100e+03 2.58042e+04 1.66238e+04 2.06328e+02 2.41719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50776e+04 -2.55820e+03 -1.43341e+05 4.66528e+02 -1.31078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.95064e+04 -7.15714e+04 -5.43949e+04 3.27940e+02 -5.32737e+02 Constr. rmsd 3.60847e-06 DD step 501999 vol min/aver 0.528 load imb.: force 7.9% pme mesh/force 1.032 Step Time 502000 1004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48802e+03 2.55298e+04 1.66099e+04 2.11145e+02 2.67223e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49990e+04 -2.66409e+03 -1.43230e+05 4.52731e+02 -1.30929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83598e+04 -7.25695e+04 -5.43520e+04 3.21621e+02 2.05895e+02 Constr. rmsd 3.45312e-06 DD step 502999 vol min/aver 0.514 load imb.: force 7.4% pme mesh/force 1.046 Step Time 503000 1006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54235e+03 2.58635e+04 1.65461e+04 1.56146e+02 2.45058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48010e+04 -3.03777e+03 -1.42942e+05 4.57521e+02 -1.30765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85620e+04 -7.22025e+04 -5.42073e+04 3.22736e+02 -5.44574e+02 Constr. rmsd 3.49338e-06 DD step 503999 vol min/aver 0.495 load imb.: force 5.5% pme mesh/force 1.048 Step Time 504000 1008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58797e+03 2.62037e+04 1.65326e+04 1.46609e+02 2.50883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52528e+04 -2.54318e+03 -1.43260e+05 4.50588e+02 -1.30626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93773e+04 -7.12483e+04 -5.42332e+04 3.27229e+02 1.30679e+01 Constr. rmsd 3.68006e-06 DD step 504999 vol min/aver 0.478 load imb.: force 7.2% pme mesh/force 1.056 Step Time 505000 1010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38666e+03 2.51937e+04 1.65632e+04 1.67056e+02 2.54771e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51709e+04 -2.57607e+03 -1.44009e+05 4.89142e+02 -1.32408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86792e+04 -7.37291e+04 -5.41697e+04 3.23382e+02 8.33893e+01 Constr. rmsd 3.59869e-06 DD step 505999 vol min/aver 0.471 load imb.: force 6.2% pme mesh/force 1.056 Step Time 506000 1012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60673e+03 2.56278e+04 1.66533e+04 2.04200e+02 2.53871e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50045e+04 -2.58990e+03 -1.43436e+05 4.61292e+02 -1.30938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82818e+04 -7.26562e+04 -5.39827e+04 3.21192e+02 -1.45371e+02 Constr. rmsd 3.58377e-06 DD step 506999 vol min/aver 0.491 load imb.: force 10.7% pme mesh/force 1.011 Step Time 507000 1014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51058e+03 2.53766e+04 1.66094e+04 2.25937e+02 2.57702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49154e+04 -2.82941e+03 -1.43436e+05 4.70576e+02 -1.31411e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91400e+04 -7.22707e+04 -5.40732e+04 3.25921e+02 -1.51500e+02 Constr. rmsd 3.40826e-06 DD step 507999 vol min/aver 0.524 load imb.: force 6.0% pme mesh/force 1.052 Step Time 508000 1016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.73532e+03 2.51330e+04 1.64284e+04 2.46924e+02 2.58041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48499e+04 -2.54023e+03 -1.43572e+05 4.30702e+02 -1.31408e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91085e+04 -7.22992e+04 -5.41669e+04 3.25748e+02 -1.76553e+02 Constr. rmsd 3.50844e-06 DD step 508999 vol min/aver 0.478 load imb.: force 6.2% pme mesh/force 1.056 Step Time 509000 1018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39463e+03 2.53047e+04 1.63478e+04 1.46561e+02 2.43797e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49466e+04 -2.25201e+03 -1.43810e+05 4.49389e+02 -1.31927e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.75914e+04 -7.43357e+04 -5.40309e+04 3.17387e+02 1.24208e+02 Constr. rmsd 3.44581e-06 DD step 509999 vol min/aver 0.521 load imb.: force 5.9% pme mesh/force 1.046 Step Time 510000 1020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45149e+03 2.56126e+04 1.66942e+04 1.67384e+02 2.43660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53755e+04 -1.91625e+03 -1.44266e+05 4.95967e+02 -1.31699e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79566e+04 -7.37429e+04 -5.39277e+04 3.19400e+02 -4.30736e+00 Constr. rmsd 3.28787e-06 DD step 510999 vol min/aver 0.488 load imb.: force 8.7% pme mesh/force 1.043 Step Time 511000 1022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36434e+03 2.53060e+04 1.66145e+04 2.05506e+02 2.63517e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50035e+04 -2.72644e+03 -1.43665e+05 4.35897e+02 -1.31833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88313e+04 -7.30020e+04 -5.39184e+04 3.24220e+02 2.85897e+02 Constr. rmsd 3.60210e-06 DD step 511999 vol min/aver 0.511 load imb.: force 8.3% pme mesh/force 1.054 Step Time 512000 1024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52121e+03 2.54207e+04 1.64572e+04 1.96285e+02 2.55727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50421e+04 -2.15880e+03 -1.43952e+05 4.60526e+02 -1.31539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82331e+04 -7.33064e+04 -5.38008e+04 3.20923e+02 5.28310e+01 Constr. rmsd 3.46199e-06 DD step 512999 vol min/aver 0.497 load imb.: force 7.1% pme mesh/force 1.029 Step Time 513000 1026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51079e+03 2.51124e+04 1.63315e+04 2.04427e+02 2.59237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46269e+04 -2.57086e+03 -1.43880e+05 4.60131e+02 -1.31866e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85611e+04 -7.33048e+04 -5.37843e+04 3.22731e+02 -5.55949e+01 Constr. rmsd 3.54743e-06 DD step 513999 vol min/aver 0.485 load imb.: force 6.5% pme mesh/force 1.078 Step Time 514000 1028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.21716e+03 2.56290e+04 1.63578e+04 1.46160e+02 2.55776e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48230e+04 -2.83843e+03 -1.43587e+05 4.61837e+02 -1.31878e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82724e+04 -7.36059e+04 -5.38379e+04 3.21140e+02 4.87679e+02 Constr. rmsd 3.49791e-06 DD step 514999 vol min/aver 0.500 load imb.: force 5.9% pme mesh/force 1.058 Step Time 515000 1030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38206e+03 2.52133e+04 1.62845e+04 1.83481e+02 2.48217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49490e+04 -2.55838e+03 -1.43091e+05 4.57669e+02 -1.31595e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83122e+04 -7.32826e+04 -5.38771e+04 3.21359e+02 -1.44764e+02 Constr. rmsd 3.52377e-06 DD step 515999 vol min/aver 0.512 load imb.: force 5.3% pme mesh/force 1.072 Step Time 516000 1032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47241e+03 2.53230e+04 1.64112e+04 1.68872e+02 2.47693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51129e+04 -2.41369e+03 -1.43000e+05 4.64412e+02 -1.31210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88077e+04 -7.24024e+04 -5.39571e+04 3.24090e+02 2.78580e+02 Constr. rmsd 3.51197e-06 DD step 516999 vol min/aver 0.504 load imb.: force 4.9% pme mesh/force 1.057 Step Time 517000 1034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63056e+03 2.55070e+04 1.65292e+04 2.18814e+02 2.46703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49395e+04 -2.07179e+03 -1.43682e+05 4.85860e+02 -1.30855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90714e+04 -7.17833e+04 -5.38908e+04 3.25543e+02 -2.84248e+02 Constr. rmsd 3.41991e-06 DD step 517999 vol min/aver 0.505 load imb.: force 7.2% pme mesh/force 1.048 Step Time 518000 1036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54651e+03 2.55941e+04 1.64908e+04 1.56979e+02 2.55798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49445e+04 -2.25611e+03 -1.44017e+05 4.65465e+02 -1.31405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85422e+04 -7.28632e+04 -5.36913e+04 3.22627e+02 1.16862e+02 Constr. rmsd 3.37547e-06 DD step 518999 vol min/aver 0.512 load imb.: force 8.9% pme mesh/force 1.037 Step Time 519000 1038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47850e+03 2.53235e+04 1.62615e+04 1.64229e+02 2.50516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49695e+04 -2.16228e+03 -1.44280e+05 4.27097e+02 -1.32252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.74924e+04 -7.47594e+04 -5.37530e+04 3.16841e+02 6.75727e+01 Constr. rmsd 3.48225e-06 DD step 519999 vol min/aver 0.469 load imb.: force 6.3% pme mesh/force 1.053 Step Time 520000 1040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47045e+03 2.53975e+04 1.62656e+04 1.70809e+02 2.41943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47637e+04 -2.20078e+03 -1.44541e+05 4.18611e+02 -1.32363e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83800e+04 -7.39835e+04 -5.35967e+04 3.21733e+02 -7.01392e+01 Constr. rmsd 3.41746e-06 DD step 520999 vol min/aver 0.510 load imb.: force 5.7% pme mesh/force 1.070 Step Time 521000 1042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59228e+03 2.50457e+04 1.65716e+04 2.08714e+02 2.49153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50337e+04 -2.46621e+03 -1.43842e+05 4.62455e+02 -1.31970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83158e+04 -7.36542e+04 -5.37444e+04 3.21379e+02 -2.55398e+01 Constr. rmsd 3.47004e-06 DD step 521999 vol min/aver 0.526 load imb.: force 10.3% pme mesh/force 0.994 Step Time 522000 1044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54006e+03 2.53695e+04 1.64457e+04 1.70792e+02 2.51226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50602e+04 -1.85868e+03 -1.44238e+05 4.61962e+02 -1.31657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82221e+04 -7.34344e+04 -5.36984e+04 3.20863e+02 -2.43683e+02 Constr. rmsd 3.58201e-06 DD step 522999 vol min/aver 0.520 load imb.: force 10.5% pme mesh/force 1.032 Step Time 523000 1046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43286e+03 2.52571e+04 1.64887e+04 2.08131e+02 2.53725e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49239e+04 -2.49725e+03 -1.43908e+05 4.56742e+02 -1.31948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.76188e+04 -7.43296e+04 -5.34927e+04 3.17538e+02 7.17209e+01 Constr. rmsd 3.45486e-06 DD step 523999 vol min/aver 0.520 load imb.: force 6.8% pme mesh/force 1.036 Step Time 524000 1048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48257e+03 2.51661e+04 1.64871e+04 1.89138e+02 2.44820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49320e+04 -2.16688e+03 -1.44633e+05 4.20980e+02 -1.32538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84747e+04 -7.40628e+04 -5.35828e+04 3.22255e+02 -2.29223e+02 Constr. rmsd 3.59752e-06 DD step 524999 vol min/aver 0.506 load imb.: force 7.4% pme mesh/force 1.038 Step Time 525000 1050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44020e+03 2.51558e+04 1.64710e+04 1.75138e+02 2.46822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50741e+04 -1.81274e+03 -1.44404e+05 4.59120e+02 -1.32121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88479e+04 -7.32733e+04 -5.35482e+04 3.24312e+02 1.63011e+02 Constr. rmsd 3.43668e-06 DD step 525999 vol min/aver 0.482 load imb.: force 5.4% pme mesh/force 1.057 Step Time 526000 1052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56238e+03 2.59107e+04 1.64128e+04 1.79772e+02 2.52946e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50921e+04 -2.21509e+03 -1.43102e+05 4.98316e+02 -1.30316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92326e+04 -7.10835e+04 -5.35927e+04 3.26432e+02 4.28232e+02 Constr. rmsd 3.55771e-06 DD step 526999 vol min/aver 0.505 load imb.: force 5.6% pme mesh/force 1.051 Step Time 527000 1054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43048e+03 2.52906e+04 1.64841e+04 1.93604e+02 2.48231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53257e+04 -1.73906e+03 -1.43855e+05 4.41100e+02 -1.31598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87015e+04 -7.28960e+04 -5.35419e+04 3.23505e+02 2.86585e+02 Constr. rmsd 3.58465e-06 DD step 527999 vol min/aver 0.468 load imb.: force 5.8% pme mesh/force 1.051 Step Time 528000 1056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63190e+03 2.56341e+04 1.62884e+04 1.26562e+02 2.57482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51425e+04 -2.35916e+03 -1.43781e+05 4.35874e+02 -1.31591e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89610e+04 -7.26298e+04 -5.34665e+04 3.24935e+02 -3.18657e+02 Constr. rmsd 3.44969e-06 DD step 528999 vol min/aver 0.459 load imb.: force 7.7% pme mesh/force 1.042 Step Time 529000 1058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37382e+03 2.57294e+04 1.64171e+04 1.70584e+02 2.53049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50438e+04 -2.10750e+03 -1.43744e+05 4.55250e+02 -1.31218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84503e+04 -7.27680e+04 -5.34745e+04 3.22120e+02 -1.42438e+02 Constr. rmsd 3.61964e-06 DD step 529999 vol min/aver 0.458 load imb.: force 7.0% pme mesh/force 1.041 Step Time 530000 1060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54170e+03 2.54124e+04 1.66189e+04 1.62267e+02 2.49657e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50096e+04 -2.88227e+03 -1.43946e+05 4.21631e+02 -1.32184e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79648e+04 -7.42191e+04 -5.33561e+04 3.19445e+02 -8.13628e+02 Constr. rmsd 3.36142e-06 DD step 530999 vol min/aver 0.470 load imb.: force 9.4% pme mesh/force 1.035 Step Time 531000 1062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63696e+03 2.56801e+04 1.64943e+04 1.82140e+02 2.53107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50190e+04 -1.88348e+03 -1.44446e+05 4.53506e+02 -1.31371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82639e+04 -7.31070e+04 -5.33937e+04 3.21093e+02 -8.69431e+01 Constr. rmsd 3.52421e-06 DD step 531999 vol min/aver 0.490 load imb.: force 5.4% pme mesh/force 1.059 Step Time 532000 1064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66903e+03 2.55625e+04 1.67057e+04 1.89636e+02 2.63859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51909e+04 -2.33905e+03 -1.43725e+05 4.43296e+02 -1.31046e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81585e+04 -7.28874e+04 -5.33009e+04 3.20512e+02 4.88451e+02 Constr. rmsd 3.42236e-06 DD step 532999 vol min/aver 0.453 load imb.: force 7.6% pme mesh/force 1.054 Step Time 533000 1066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61571e+03 2.51084e+04 1.62080e+04 2.04721e+02 2.49898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50463e+04 -2.07235e+03 -1.43201e+05 4.56275e+02 -1.31227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83165e+04 -7.29106e+04 -5.34614e+04 3.21383e+02 -4.75307e+02 Constr. rmsd 3.48110e-06 DD step 533999 vol min/aver 0.462 load imb.: force 8.7% pme mesh/force 1.056 Step Time 534000 1068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48476e+03 2.50916e+04 1.63644e+04 2.22093e+02 2.59671e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48973e+04 -2.02341e+03 -1.43360e+05 4.71890e+02 -1.31049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83704e+04 -7.26784e+04 -5.34934e+04 3.21680e+02 2.51471e+02 Constr. rmsd 3.55300e-06 DD step 534999 vol min/aver 0.515 load imb.: force 6.4% pme mesh/force 1.045 Step Time 535000 1070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58114e+03 2.53167e+04 1.65595e+04 1.87113e+02 2.57093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50251e+04 -2.16571e+03 -1.43550e+05 4.62018e+02 -1.31063e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87475e+04 -7.23156e+04 -5.33447e+04 3.23759e+02 3.55638e+02 Constr. rmsd 3.36280e-06 DD step 535999 vol min/aver 0.504 load imb.: force 6.7% pme mesh/force 1.041 Step Time 536000 1072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64183e+03 2.52917e+04 1.64284e+04 1.80902e+02 2.55706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52489e+04 -2.62869e+03 -1.42323e+05 4.50932e+02 -1.30650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87334e+04 -7.19165e+04 -5.32854e+04 3.23681e+02 -3.65267e+02 Constr. rmsd 3.39487e-06 DD step 536999 vol min/aver 0.492 load imb.: force 7.4% pme mesh/force 1.046 Step Time 537000 1074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49917e+03 2.55344e+04 1.66162e+04 1.46862e+02 2.62503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48956e+04 -3.07694e+03 -1.42780e+05 4.55265e+02 -1.30875e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91460e+04 -7.17292e+04 -5.30362e+04 3.25954e+02 2.92886e+02 Constr. rmsd 3.51066e-06 DD step 537999 vol min/aver 0.508 load imb.: force 8.2% pme mesh/force 1.050 Step Time 538000 1076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55898e+03 2.55381e+04 1.65784e+04 1.76655e+02 2.56748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52643e+04 -2.23672e+03 -1.44037e+05 4.57459e+02 -1.31661e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83600e+04 -7.33007e+04 -5.29920e+04 3.21623e+02 -1.57242e+02 Constr. rmsd 3.39635e-06 DD step 538999 vol min/aver 0.498 load imb.: force 8.2% pme mesh/force 1.046 Step Time 539000 1078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48558e+03 2.54409e+04 1.63880e+04 1.64644e+02 2.57703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50522e+04 -2.32219e+03 -1.44022e+05 4.97215e+02 -1.31843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84131e+04 -7.34302e+04 -5.29190e+04 3.21915e+02 1.47648e+02 Constr. rmsd 3.45582e-06 DD step 539999 vol min/aver 0.491 load imb.: force 9.8% pme mesh/force 1.019 Step Time 540000 1080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69523e+03 2.52343e+04 1.65457e+04 2.32468e+02 2.51998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47725e+04 -2.79789e+03 -1.43955e+05 4.25912e+02 -1.31872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80173e+04 -7.38545e+04 -5.28631e+04 3.19734e+02 -2.73552e+02 Constr. rmsd 3.52874e-06 DD step 540999 vol min/aver 0.502 load imb.: force 4.7% pme mesh/force 1.064 Step Time 541000 1082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64833e+03 2.52930e+04 1.66258e+04 1.85009e+02 2.50194e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50134e+04 -1.71608e+03 -1.44501e+05 4.71480e+02 -1.31505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.77513e+04 -7.37534e+04 -5.29109e+04 3.18268e+02 3.45728e+02 Constr. rmsd 3.45543e-06 DD step 541999 vol min/aver 0.514 load imb.: force 6.3% pme mesh/force 1.053 Step Time 542000 1084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47506e+03 2.52349e+04 1.66068e+04 2.29766e+02 2.40478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49020e+04 -1.95759e+03 -1.44203e+05 4.79433e+02 -1.31632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85816e+04 -7.30500e+04 -5.29505e+04 3.22844e+02 -4.18269e+02 Constr. rmsd 3.45448e-06 DD step 542999 vol min/aver 0.501 load imb.: force 6.5% pme mesh/force 1.065 Step Time 543000 1086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48600e+03 2.52592e+04 1.65668e+04 1.60178e+02 2.57414e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50230e+04 -2.54457e+03 -1.43367e+05 4.57713e+02 -1.31431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83572e+04 -7.30733e+04 -5.27218e+04 3.21607e+02 1.36021e+02 Constr. rmsd 3.48546e-06 DD step 543999 vol min/aver 0.520 load imb.: force 6.1% pme mesh/force 1.064 Step Time 544000 1088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52463e+03 2.50631e+04 1.64868e+04 1.66058e+02 2.56256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49483e+04 -2.44677e+03 -1.44231e+05 4.63214e+02 -1.32360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85112e+04 -7.38488e+04 -5.25741e+04 3.22456e+02 1.27811e+02 Constr. rmsd 3.40459e-06 DD step 544999 vol min/aver 0.515 load imb.: force 6.0% pme mesh/force 1.057 Step Time 545000 1090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50592e+03 2.57594e+04 1.64189e+04 2.04632e+02 2.55205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46516e+04 -2.38636e+03 -1.44146e+05 4.53649e+02 -1.31289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90311e+04 -7.22580e+04 -5.25097e+04 3.25321e+02 3.73427e+02 Constr. rmsd 3.49654e-06 DD step 545999 vol min/aver 0.528 load imb.: force 22.5% pme mesh/force 1.002 Step Time 546000 1092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50354e+03 2.57932e+04 1.66239e+04 1.74409e+02 2.50120e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47931e+04 -2.53461e+03 -1.43991e+05 4.44191e+02 -1.31279e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86666e+04 -7.26120e+04 -5.24669e+04 3.23313e+02 8.84659e+01 Constr. rmsd 3.53483e-06 DD step 546999 vol min/aver 0.529 load imb.: force 7.9% pme mesh/force 1.047 Step Time 547000 1094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40025e+03 2.53892e+04 1.64400e+04 1.90172e+02 2.61119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47045e+04 -3.10370e+03 -1.43244e+05 4.29450e+02 -1.31592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92194e+04 -7.23723e+04 -5.24222e+04 3.26359e+02 3.50597e+02 Constr. rmsd 3.49452e-06 DD step 547999 vol min/aver 0.490 load imb.: force 4.1% pme mesh/force 1.054 Step Time 548000 1096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25690e+03 2.56509e+04 1.65458e+04 2.02903e+02 2.57303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47511e+04 -2.40595e+03 -1.44093e+05 4.53486e+02 -1.31567e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89089e+04 -7.26585e+04 -5.25628e+04 3.24648e+02 3.86755e+02 Constr. rmsd 3.45723e-06 DD step 548999 vol min/aver 0.526 load imb.: force 7.8% pme mesh/force 1.048 Step Time 549000 1098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54119e+03 2.57654e+04 1.62810e+04 2.04638e+02 2.53947e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47392e+04 -2.56783e+03 -1.43563e+05 4.83626e+02 -1.31055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81236e+04 -7.29314e+04 -5.24339e+04 3.20320e+02 5.87121e+01 Constr. rmsd 3.50193e-06 DD step 549999 vol min/aver 0.500 load imb.: force 8.8% pme mesh/force 1.035 Step Time 550000 1100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58353e+03 2.55124e+04 1.64964e+04 2.08547e+02 2.54375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46124e+04 -2.42795e+03 -1.43503e+05 4.86881e+02 -1.30712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81811e+04 -7.25311e+04 -5.26169e+04 3.20637e+02 1.31921e+00 Constr. rmsd 3.47752e-06 DD step 550999 vol min/aver 0.526 load imb.: force 6.7% pme mesh/force 1.050 Step Time 551000 1102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55088e+03 2.53403e+04 1.63616e+04 1.79290e+02 2.53677e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49614e+04 -2.76927e+03 -1.42615e+05 4.66032e+02 -1.30911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83419e+04 -7.25690e+04 -5.27728e+04 3.21523e+02 -8.01407e+00 Constr. rmsd 3.57056e-06 DD step 551999 vol min/aver 0.504 load imb.: force 6.4% pme mesh/force 1.049 Step Time 552000 1104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51979e+03 2.57075e+04 1.65349e+04 1.93940e+02 2.57757e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50001e+04 -3.08806e+03 -1.41871e+05 4.23236e+02 -1.30002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93474e+04 -7.06550e+04 -5.25172e+04 3.27064e+02 -3.06106e+02 Constr. rmsd 3.40479e-06 DD step 552999 vol min/aver 0.524 load imb.: force 8.1% pme mesh/force 1.028 Step Time 553000 1106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69129e+03 2.54933e+04 1.63314e+04 1.81375e+02 2.52296e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.42753e+04 -2.36680e+03 -1.44034e+05 4.61988e+02 -1.30994e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94916e+04 -7.15024e+04 -5.24311e+04 3.27859e+02 -7.73040e+01 Constr. rmsd 3.52498e-06 DD step 553999 vol min/aver 0.547 load imb.: force 6.1% pme mesh/force 1.058 Step Time 554000 1108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53686e+03 2.53320e+04 1.63481e+04 1.97636e+02 2.48528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46749e+04 -2.83176e+03 -1.42696e+05 4.53917e+02 -1.30849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84700e+04 -7.23793e+04 -5.23692e+04 3.22229e+02 -4.83347e+02 Constr. rmsd 3.60268e-06 DD step 554999 vol min/aver 0.551 load imb.: force 5.7% pme mesh/force 1.052 Step Time 555000 1110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30643e+03 2.53918e+04 1.61631e+04 1.64939e+02 2.49205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.44834e+04 -3.03706e+03 -1.43356e+05 4.27433e+02 -1.31931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94205e+04 -7.25105e+04 -5.22622e+04 3.27467e+02 1.22040e+02 Constr. rmsd 3.50421e-06 DD step 555999 vol min/aver 0.539 load imb.: force 6.2% pme mesh/force 1.055 Step Time 556000 1112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54133e+03 2.55507e+04 1.62801e+04 1.25278e+02 2.49739e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48224e+04 -2.60154e+03 -1.43613e+05 4.70474e+02 -1.31572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82392e+04 -7.33325e+04 -5.21743e+04 3.20957e+02 1.95120e+02 Constr. rmsd 3.39916e-06 DD step 556999 vol min/aver 0.545 load imb.: force 7.1% pme mesh/force 1.043 Step Time 557000 1114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44478e+03 2.55593e+04 1.65525e+04 1.57020e+02 2.52154e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47898e+04 -2.38954e+03 -1.43841e+05 4.33768e+02 -1.31352e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85448e+04 -7.28070e+04 -5.23102e+04 3.22641e+02 2.60147e+02 Constr. rmsd 3.52577e-06 DD step 557999 vol min/aver 0.536 load imb.: force 8.8% pme mesh/force 1.022 Step Time 558000 1116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58958e+03 2.55324e+04 1.62643e+04 1.90264e+02 2.50768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47090e+04 -2.55729e+03 -1.43293e+05 4.58294e+02 -1.31017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88432e+04 -7.21734e+04 -5.21840e+04 3.24285e+02 -4.06792e+01 Constr. rmsd 3.35358e-06 DD step 558999 vol min/aver 0.529 load imb.: force 4.7% pme mesh/force 1.035 Step Time 559000 1118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36233e+03 2.54632e+04 1.63811e+04 2.22410e+02 2.50423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46280e+04 -2.20177e+03 -1.43577e+05 4.47380e+02 -1.31026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91211e+04 -7.19047e+04 -5.21899e+04 3.25817e+02 2.75794e+02 Constr. rmsd 3.45336e-06 DD step 559999 vol min/aver 0.537 load imb.: force 6.9% pme mesh/force 1.033 Step Time 560000 1120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68737e+03 2.57225e+04 1.64390e+04 1.80198e+02 2.42569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47394e+04 -2.28646e+03 -1.44105e+05 5.06690e+02 -1.31169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88306e+04 -7.23386e+04 -5.22007e+04 3.24216e+02 -4.41867e+02 Constr. rmsd 3.59554e-06 DD step 560999 vol min/aver 0.519 load imb.: force 5.1% pme mesh/force 1.076 Step Time 561000 1122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58701e+03 2.54048e+04 1.65660e+04 1.96609e+02 2.52451e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48298e+04 -2.36581e+03 -1.43143e+05 4.85638e+02 -1.30574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85692e+04 -7.20051e+04 -5.22784e+04 3.22776e+02 -6.27092e+01 Constr. rmsd 3.53418e-06 DD step 561999 vol min/aver 0.503 load imb.: force 4.8% pme mesh/force 1.057 Step Time 562000 1124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51644e+03 2.57242e+04 1.64969e+04 1.79077e+02 2.55838e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47181e+04 -2.00459e+03 -1.44094e+05 4.62370e+02 -1.30880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83650e+04 -7.25149e+04 -5.20692e+04 3.21650e+02 3.36516e+02 Constr. rmsd 3.50281e-06 DD step 562999 vol min/aver 0.515 load imb.: force 9.5% pme mesh/force 1.043 Step Time 563000 1126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61393e+03 2.56976e+04 1.64309e+04 1.82313e+02 2.41049e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50513e+04 -2.13404e+03 -1.44657e+05 4.27097e+02 -1.32080e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81139e+04 -7.39656e+04 -5.20518e+04 3.20267e+02 -2.67761e+02 Constr. rmsd 3.51031e-06 DD step 563999 vol min/aver 0.490 load imb.: force 4.8% pme mesh/force 1.063 Step Time 564000 1128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52888e+03 2.54735e+04 1.63223e+04 1.78589e+02 2.44381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46499e+04 -2.70062e+03 -1.43411e+05 4.20355e+02 -1.31394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83211e+04 -7.30727e+04 -5.19994e+04 3.21408e+02 -7.30293e+01 Constr. rmsd 3.46662e-06 DD step 564999 vol min/aver 0.465 load imb.: force 9.8% pme mesh/force 1.025 Step Time 565000 1130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57445e+03 2.55684e+04 1.65226e+04 1.87496e+02 2.49874e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47701e+04 -2.04431e+03 -1.44841e+05 4.23572e+02 -1.31880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90642e+04 -7.28161e+04 -5.20766e+04 3.25503e+02 -1.78195e+01 Constr. rmsd 3.59163e-06 DD step 565999 vol min/aver 0.502 load imb.: force 9.5% pme mesh/force 1.037 Step Time 566000 1132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38586e+03 2.55139e+04 1.67214e+04 2.02507e+02 2.50399e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52038e+04 -2.13695e+03 -1.42944e+05 4.73087e+02 -1.30484e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90180e+04 -7.14657e+04 -5.20166e+04 3.25249e+02 1.03244e+02 Constr. rmsd 3.68784e-06 DD step 566999 vol min/aver 0.485 load imb.: force 7.8% pme mesh/force 1.057 Step Time 567000 1134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58876e+03 2.57971e+04 1.65676e+04 1.87153e+02 2.50345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52354e+04 -3.12375e+03 -1.42361e+05 4.60678e+02 -1.30615e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.96968e+04 -7.09183e+04 -5.20905e+04 3.28990e+02 -4.01276e+02 Constr. rmsd 3.49288e-06 DD step 567999 vol min/aver 0.547 load imb.: force 6.6% pme mesh/force 1.045 Step Time 568000 1136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69296e+03 2.59566e+04 1.67567e+04 1.80919e+02 2.53618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52439e+04 -2.56770e+03 -1.42974e+05 4.83381e+02 -1.30179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83612e+04 -7.18178e+04 -5.19826e+04 3.21629e+02 -1.98774e+02 Constr. rmsd 3.42508e-06 DD step 568999 vol min/aver 0.515 load imb.: force 5.7% pme mesh/force 1.065 Step Time 569000 1138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49224e+03 2.58727e+04 1.65054e+04 1.76685e+02 2.43664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52114e+04 -2.52404e+03 -1.42494e+05 4.50877e+02 -1.30295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90698e+04 -7.12252e+04 -5.18975e+04 3.25534e+02 -7.18835e+00 Constr. rmsd 3.45164e-06 DD step 569999 vol min/aver 0.519 load imb.: force 7.8% pme mesh/force 1.030 Step Time 570000 1140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49363e+03 2.55420e+04 1.66076e+04 1.92629e+02 2.54437e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48707e+04 -2.35317e+03 -1.43112e+05 4.56019e+02 -1.30500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86232e+04 -7.18767e+04 -5.18567e+04 3.23073e+02 -3.46495e+01 Constr. rmsd 3.41220e-06 DD step 570999 vol min/aver 0.497 load imb.: force 7.4% pme mesh/force 1.053 Step Time 571000 1142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39927e+03 2.52393e+04 1.66189e+04 2.07105e+02 2.45216e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52476e+04 -2.74248e+03 -1.42937e+05 4.55655e+02 -1.31555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91423e+04 -7.24125e+04 -5.17123e+04 3.25934e+02 -8.19601e+01 Constr. rmsd 3.47179e-06 DD step 571999 vol min/aver 0.540 load imb.: force 5.2% pme mesh/force 1.044 Step Time 572000 1144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48832e+03 2.56166e+04 1.67437e+04 1.52939e+02 2.55978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50693e+04 -2.79191e+03 -1.43465e+05 4.88067e+02 -1.31277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88707e+04 -7.24058e+04 -5.16261e+04 3.24437e+02 -2.90631e+02 Constr. rmsd 3.32440e-06 DD step 572999 vol min/aver 0.554 load imb.: force 6.2% pme mesh/force 1.050 Step Time 573000 1146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42820e+03 2.56865e+04 1.66203e+04 1.92921e+02 2.45051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50116e+04 -2.69970e+03 -1.43490e+05 4.54619e+02 -1.31368e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84195e+04 -7.29487e+04 -5.15801e+04 3.21951e+02 -3.96344e+02 Constr. rmsd 3.63611e-06 DD step 573999 vol min/aver 0.467 load imb.: force 5.8% pme mesh/force 1.056 Step Time 574000 1148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45889e+03 2.54222e+04 1.66212e+04 2.39814e+02 2.44821e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52316e+04 -2.95270e+03 -1.43659e+05 4.42885e+02 -1.32210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87576e+04 -7.34520e+04 -5.15434e+04 3.23814e+02 2.06975e+02 Constr. rmsd 3.51704e-06 DD step 574999 vol min/aver 0.512 load imb.: force 5.5% pme mesh/force 1.064 Step Time 575000 1150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47046e+03 2.50560e+04 1.65477e+04 2.08683e+02 2.50622e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52045e+04 -2.81018e+03 -1.44022e+05 4.52527e+02 -1.32795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82025e+04 -7.45924e+04 -5.15821e+04 3.20755e+02 -2.04921e+02 Constr. rmsd 3.42844e-06 DD step 575999 vol min/aver 0.531 load imb.: force 6.3% pme mesh/force 1.077 Step Time 576000 1152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41943e+03 2.50329e+04 1.67903e+04 1.64984e+02 2.51720e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51065e+04 -2.06237e+03 -1.44532e+05 4.81675e+02 -1.32294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79467e+04 -7.43471e+04 -5.16819e+04 3.19345e+02 7.00410e+01 Constr. rmsd 3.53446e-06 DD step 576999 vol min/aver 0.506 load imb.: force 7.5% pme mesh/force 1.047 Step Time 577000 1154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39579e+03 2.57556e+04 1.64484e+04 1.81718e+02 2.44863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51019e+04 -2.42049e+03 -1.44443e+05 4.66832e+02 -1.32268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85458e+04 -7.37226e+04 -5.16669e+04 3.22647e+02 -1.68043e+02 Constr. rmsd 3.51311e-06 DD step 577999 vol min/aver 0.531 load imb.: force 5.6% pme mesh/force 1.047 Step Time 578000 1156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32561e+03 2.54311e+04 1.66371e+04 2.21087e+02 2.38684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51103e+04 -1.87334e+03 -1.43583e+05 4.44067e+02 -1.31120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86294e+04 -7.24911e+04 -5.18065e+04 3.23107e+02 -4.28796e+02 Constr. rmsd 3.69081e-06 DD step 578999 vol min/aver 0.481 load imb.: force 4.6% pme mesh/force 1.058 Step Time 579000 1158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60601e+03 2.57189e+04 1.65130e+04 2.17659e+02 2.49756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47867e+04 -2.49723e+03 -1.43652e+05 4.29376e+02 -1.30953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88922e+04 -7.20612e+04 -5.15255e+04 3.24556e+02 -2.63144e+02 Constr. rmsd 3.35981e-06 DD step 579999 vol min/aver 0.493 load imb.: force 10.3% pme mesh/force 1.019 Step Time 580000 1160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36155e+03 2.52568e+04 1.64557e+04 1.78817e+02 2.50732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48652e+04 -1.43744e+03 -1.45569e+05 4.51041e+02 -1.32660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87812e+04 -7.38793e+04 -5.14298e+04 3.23944e+02 3.36975e+02 Constr. rmsd 3.44468e-06 DD step 580999 vol min/aver 0.487 load imb.: force 9.0% pme mesh/force 1.029 Step Time 581000 1162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56608e+03 2.49836e+04 1.65788e+04 2.38918e+02 2.60605e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51272e+04 -2.15196e+03 -1.44465e+05 4.64641e+02 -1.32307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78589e+04 -7.44477e+04 -5.12625e+04 3.18861e+02 8.10150e+02 Constr. rmsd 3.38266e-06 DD step 581999 vol min/aver 0.471 load imb.: force 6.8% pme mesh/force 1.039 Step Time 582000 1164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62692e+03 2.53785e+04 1.66598e+04 1.90280e+02 2.55713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49733e+04 -2.20206e+03 -1.44876e+05 4.87645e+02 -1.32151e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.75117e+04 -7.46394e+04 -5.11919e+04 3.16948e+02 1.45287e+02 Constr. rmsd 3.27408e-06 DD step 582999 vol min/aver 0.463 load imb.: force 6.1% pme mesh/force 1.044 Step Time 583000 1166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31591e+03 2.51767e+04 1.65729e+04 2.10652e+02 2.55769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51688e+04 -2.46169e+03 -1.43817e+05 4.31866e+02 -1.32182e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80226e+04 -7.41594e+04 -5.14512e+04 3.19764e+02 2.09892e+02 Constr. rmsd 3.46827e-06 DD step 583999 vol min/aver 0.497 load imb.: force 7.3% pme mesh/force 1.049 Step Time 584000 1168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71102e+03 2.54773e+04 1.67189e+04 1.69238e+02 2.35834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54522e+04 -2.98874e+03 -1.42454e+05 4.85661e+02 -1.30974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86439e+04 -7.23303e+04 -5.12864e+04 3.23187e+02 -3.06745e+02 Constr. rmsd 3.47804e-06 DD step 584999 vol min/aver 0.490 load imb.: force 6.0% pme mesh/force 1.062 Step Time 585000 1170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53146e+03 2.60322e+04 1.64222e+04 1.89357e+02 2.53055e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51757e+04 -3.20492e+03 -1.42489e+05 4.79672e+02 -1.30684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84205e+04 -7.22634e+04 -5.11901e+04 3.21956e+02 2.64791e+02 Constr. rmsd 3.53749e-06 DD step 585999 vol min/aver 0.474 load imb.: force 7.0% pme mesh/force 1.066 Step Time 586000 1172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39991e+03 2.54567e+04 1.66058e+04 1.67386e+02 2.59213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51963e+04 -2.81721e+03 -1.43002e+05 4.98380e+02 -1.31295e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90652e+04 -7.22296e+04 -5.13069e+04 3.25509e+02 -5.18996e+01 Constr. rmsd 3.51871e-06 DD step 586999 vol min/aver 0.487 load imb.: force 7.8% pme mesh/force 1.053 Step Time 587000 1174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60510e+03 2.51928e+04 1.65031e+04 1.78444e+02 2.41686e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47609e+04 -2.64596e+03 -1.43666e+05 4.52520e+02 -1.31724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82390e+04 -7.34854e+04 -5.11874e+04 3.20956e+02 -3.65688e+02 Constr. rmsd 3.47306e-06 DD step 587999 vol min/aver 0.468 load imb.: force 6.8% pme mesh/force 1.042 Step Time 588000 1176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42133e+03 2.54200e+04 1.64925e+04 1.89338e+02 2.47989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49994e+04 -2.42599e+03 -1.43570e+05 4.25846e+02 -1.31566e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88451e+04 -7.27210e+04 -5.11587e+04 3.24296e+02 8.19891e+01 Constr. rmsd 3.56551e-06 DD step 588999 vol min/aver 0.488 load imb.: force 6.3% pme mesh/force 1.052 Step Time 589000 1178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44451e+03 2.60306e+04 1.64646e+04 1.97332e+02 2.51065e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48449e+04 -2.34524e+03 -1.44174e+05 4.83430e+02 -1.31233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86827e+04 -7.25500e+04 -5.11670e+04 3.23401e+02 -4.12124e+01 Constr. rmsd 3.41721e-06 DD step 589999 vol min/aver 0.494 load imb.: force 5.0% pme mesh/force 1.056 Step Time 590000 1180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62023e+03 2.60094e+04 1.65201e+04 1.64455e+02 2.51745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48115e+04 -3.30092e+03 -1.42596e+05 4.45687e+02 -1.30431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91616e+04 -7.12698e+04 -5.10341e+04 3.26040e+02 -2.29530e+02 Constr. rmsd 3.49762e-06 DD step 590999 vol min/aver 0.454 load imb.: force 8.7% pme mesh/force 1.034 Step Time 591000 1182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60708e+03 2.56445e+04 1.67658e+04 2.16930e+02 2.41458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52579e+04 -2.43643e+03 -1.43256e+05 4.22809e+02 -1.30879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87356e+04 -7.21432e+04 -5.10882e+04 3.23692e+02 3.50950e+02 Constr. rmsd 3.50170e-06 DD step 591999 vol min/aver 0.489 load imb.: force 6.8% pme mesh/force 1.049 Step Time 592000 1184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43012e+03 2.50159e+04 1.65995e+04 1.77532e+02 2.54193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54196e+04 -2.17818e+03 -1.43675e+05 4.80077e+02 -1.32028e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92270e+04 -7.28005e+04 -5.08916e+04 3.26401e+02 4.70865e+01 Constr. rmsd 3.57165e-06 DD step 592999 vol min/aver 0.423 load imb.: force 7.7% pme mesh/force 1.034 Step Time 593000 1186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37755e+03 2.56890e+04 1.64148e+04 2.05747e+02 2.49197e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52325e+04 -2.49378e+03 -1.43693e+05 4.75678e+02 -1.31765e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90247e+04 -7.27399e+04 -5.08722e+04 3.25286e+02 -2.16192e+02 Constr. rmsd 3.64029e-06 DD step 593999 vol min/aver 0.398 load imb.: force 9.5% pme mesh/force 1.033 Step Time 594000 1188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48548e+03 2.53791e+04 1.64907e+04 1.76782e+02 2.52682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50874e+04 -2.70247e+03 -1.43673e+05 4.33538e+02 -1.31971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86250e+04 -7.33458e+04 -5.07457e+04 3.23083e+02 -1.86699e+02 Constr. rmsd 3.46063e-06 DD step 594999 vol min/aver 0.484 load imb.: force 6.8% pme mesh/force 1.050 Step Time 595000 1190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39315e+03 2.51611e+04 1.64528e+04 2.05941e+02 2.42256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54383e+04 -2.21587e+03 -1.44649e+05 4.25536e+02 -1.33242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82663e+04 -7.49757e+04 -5.06832e+04 3.21107e+02 -2.88422e+02 Constr. rmsd 3.47622e-06 DD step 595999 vol min/aver 0.479 load imb.: force 6.1% pme mesh/force 1.045 Step Time 596000 1192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49104e+03 2.49893e+04 1.64426e+04 1.78311e+02 2.50885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52514e+04 -2.16855e+03 -1.44399e+05 4.00559e+02 -1.32808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81780e+04 -7.46302e+04 -5.06138e+04 3.20620e+02 3.83641e+02 Constr. rmsd 3.46378e-06 DD step 596999 vol min/aver 0.477 load imb.: force 6.4% pme mesh/force 1.067 Step Time 597000 1194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41869e+03 2.52198e+04 1.66009e+04 1.93157e+02 2.52798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52619e+04 -2.09955e+03 -1.44413e+05 4.48436e+02 -1.32365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.73310e+04 -7.50339e+04 -5.07681e+04 3.15952e+02 -2.03838e+02 Constr. rmsd 3.41074e-06 DD step 597999 vol min/aver 0.467 load imb.: force 4.8% pme mesh/force 1.055 Step Time 598000 1196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49767e+03 2.51324e+04 1.64571e+04 2.13015e+02 2.56619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49145e+04 -2.86992e+03 -1.43700e+05 4.56704e+02 -1.32162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82854e+04 -7.38763e+04 -5.07382e+04 3.21212e+02 -2.29134e+02 Constr. rmsd 3.56604e-06 DD step 598999 vol min/aver 0.429 load imb.: force 5.6% pme mesh/force 1.049 Step Time 599000 1198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41024e+03 2.50906e+04 1.65556e+04 1.90475e+02 2.50551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51913e+04 -2.50874e+03 -1.43805e+05 4.45867e+02 -1.32307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79301e+04 -7.43767e+04 -5.06938e+04 3.19253e+02 2.08138e+02 Constr. rmsd 3.43051e-06 DD step 599999 vol min/aver 0.470 load imb.: force 5.5% pme mesh/force 1.055 Step Time 600000 1200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37945e+03 2.52825e+04 1.66618e+04 1.61287e+02 2.42506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54841e+04 -2.10765e+03 -1.44071e+05 4.49454e+02 -1.32304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.71668e+04 -7.51368e+04 -5.05947e+04 3.15047e+02 -1.75617e+01 Constr. rmsd 3.19308e-06 DD step 600999 vol min/aver 0.504 load imb.: force 10.1% pme mesh/force 1.020 Step Time 601000 1202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43997e+03 2.51888e+04 1.64809e+04 1.76160e+02 2.54948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49039e+04 -2.48623e+03 -1.44122e+05 4.23365e+02 -1.32254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89397e+04 -7.33138e+04 -5.04603e+04 3.24817e+02 2.36967e+02 Constr. rmsd 3.47414e-06 DD step 601999 vol min/aver 0.504 load imb.: force 8.4% pme mesh/force 1.034 Step Time 602000 1204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56118e+03 2.56033e+04 1.66547e+04 2.42938e+02 2.46518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55189e+04 -2.71508e+03 -1.43442e+05 4.98498e+02 -1.31650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.77441e+04 -7.39063e+04 -5.02694e+04 3.18228e+02 3.25367e+02 Constr. rmsd 3.37177e-06 DD step 602999 vol min/aver 0.519 load imb.: force 7.3% pme mesh/force 1.049 Step Time 603000 1206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51727e+03 2.54350e+04 1.66937e+04 1.83555e+02 2.46676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54880e+04 -2.80828e+03 -1.42722e+05 4.27585e+02 -1.31294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87618e+04 -7.25322e+04 -5.03742e+04 3.23837e+02 2.90890e+02 Constr. rmsd 3.61609e-06 DD step 603999 vol min/aver 0.526 load imb.: force 6.0% pme mesh/force 1.058 Step Time 604000 1208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53456e+03 2.58056e+04 1.66901e+04 1.85623e+02 2.45934e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51623e+04 -2.29925e+03 -1.44562e+05 4.14743e+02 -1.31933e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88710e+04 -7.30623e+04 -5.03501e+04 3.24439e+02 -4.52318e+01 Constr. rmsd 3.66294e-06 DD step 604999 vol min/aver 0.548 load imb.: force 7.2% pme mesh/force 1.053 Step Time 605000 1210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49851e+03 2.51000e+04 1.66401e+04 1.84186e+02 2.57646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54746e+04 -1.78554e+03 -1.45027e+05 4.39856e+02 -1.32848e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86540e+04 -7.41944e+04 -5.02112e+04 3.23243e+02 7.07873e+02 Constr. rmsd 3.48751e-06 DD step 605999 vol min/aver 0.522 load imb.: force 6.4% pme mesh/force 1.061 Step Time 606000 1212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49414e+03 2.57439e+04 1.66529e+04 2.07742e+02 2.53676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55617e+04 -2.29882e+03 -1.43408e+05 4.26204e+02 -1.31206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86411e+04 -7.25654e+04 -5.01509e+04 3.23172e+02 1.88127e+02 Constr. rmsd 3.36939e-06 DD step 606999 vol min/aver 0.522 load imb.: force 6.9% pme mesh/force 1.040 Step Time 607000 1214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60609e+03 2.54311e+04 1.63591e+04 1.85094e+02 2.60268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49131e+04 -1.69877e+03 -1.44511e+05 4.45142e+02 -1.31494e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91092e+04 -7.23848e+04 -5.02344e+04 3.25752e+02 8.02846e+02 Constr. rmsd 3.38227e-06 DD step 607999 vol min/aver 0.523 load imb.: force 7.7% pme mesh/force 1.039 Step Time 608000 1216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49864e+03 2.57244e+04 1.65779e+04 1.69462e+02 2.30938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52326e+04 -2.40306e+03 -1.43788e+05 4.39969e+02 -1.31704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78566e+04 -7.38475e+04 -5.02649e+04 3.18848e+02 -3.12663e+02 Constr. rmsd 3.47617e-06 DD step 608999 vol min/aver 0.493 load imb.: force 6.9% pme mesh/force 1.046 Step Time 609000 1218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27596e+03 2.55574e+04 1.64416e+04 1.91362e+02 2.53192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51598e+04 -2.61026e+03 -1.44260e+05 4.75485e+02 -1.32557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81245e+04 -7.44321e+04 -5.01144e+04 3.20325e+02 4.15627e+01 Constr. rmsd 3.43239e-06 DD step 609999 vol min/aver 0.487 load imb.: force 8.9% pme mesh/force 1.037 Step Time 610000 1220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43002e+03 2.54945e+04 1.65907e+04 1.91868e+02 2.48665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52815e+04 -2.41177e+03 -1.44575e+05 4.74272e+02 -1.32601e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80531e+04 -7.45475e+04 -5.00034e+04 3.19932e+02 1.67558e+02 Constr. rmsd 3.44817e-06 DD step 610999 vol min/aver 0.551 load imb.: force 6.4% pme mesh/force 1.046 Step Time 611000 1222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44726e+03 2.56051e+04 1.65415e+04 1.83716e+02 2.57618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53440e+04 -2.63054e+03 -1.44154e+05 4.49790e+02 -1.32325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.77898e+04 -7.45352e+04 -5.00565e+04 3.18480e+02 3.37267e+02 Constr. rmsd 3.51583e-06 DD step 611999 vol min/aver 0.568 load imb.: force 9.9% pme mesh/force 1.035 Step Time 612000 1224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42398e+03 2.53172e+04 1.66838e+04 1.26056e+02 2.47919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56283e+04 -2.32744e+03 -1.43765e+05 4.75660e+02 -1.32214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80946e+04 -7.41197e+04 -5.00807e+04 3.20160e+02 7.58688e+01 Constr. rmsd 3.56657e-06 DD step 612999 vol min/aver 0.542 load imb.: force 9.4% pme mesh/force 1.026 Step Time 613000 1226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74168e+03 2.55644e+04 1.64720e+04 2.00624e+02 2.45997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54405e+04 -3.12382e+03 -1.42564e+05 4.48772e+02 -1.31241e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82027e+04 -7.30382e+04 -4.99659e+04 3.20756e+02 -1.42915e+02 Constr. rmsd 3.56832e-06 DD step 613999 vol min/aver 0.503 load imb.: force 7.9% pme mesh/force 1.034 Step Time 614000 1228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31801e+03 2.54733e+04 1.64618e+04 1.97146e+02 2.53697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54014e+04 -1.59876e+03 -1.44278e+05 4.44413e+02 -1.31846e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86056e+04 -7.32408e+04 -5.01265e+04 3.22976e+02 2.83161e+02 Constr. rmsd 3.64861e-06 DD step 614999 vol min/aver 0.546 load imb.: force 7.1% pme mesh/force 1.033 Step Time 615000 1230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61899e+03 2.55060e+04 1.65903e+04 2.35300e+02 2.59646e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57163e+04 -2.23511e+03 -1.43425e+05 4.42049e+02 -1.31388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82949e+04 -7.30926e+04 -5.00304e+04 3.21264e+02 4.61771e+02 Constr. rmsd 3.53906e-06 DD step 615999 vol min/aver 0.527 load imb.: force 8.9% pme mesh/force 1.034 Step Time 616000 1232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52807e+03 2.56059e+04 1.66807e+04 2.28508e+02 2.54240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51228e+04 -1.88584e+03 -1.44267e+05 4.88019e+02 -1.31202e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86261e+04 -7.25759e+04 -4.99696e+04 3.23089e+02 5.91675e+02 Constr. rmsd 3.50352e-06 DD step 616999 vol min/aver 0.509 load imb.: force 4.7% pme mesh/force 1.050 Step Time 617000 1234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45419e+03 2.60547e+04 1.66527e+04 1.83214e+02 2.48506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51744e+04 -2.64007e+03 -1.43349e+05 4.64736e+02 -1.30869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86380e+04 -7.22309e+04 -4.97926e+04 3.23155e+02 7.34604e+00 Constr. rmsd 3.36881e-06 DD step 617999 vol min/aver 0.525 load imb.: force 6.0% pme mesh/force 1.064 Step Time 618000 1236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40398e+03 2.57804e+04 1.65250e+04 2.15891e+02 2.53173e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47619e+04 -2.65206e+03 -1.43512e+05 4.59349e+02 -1.31010e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84532e+04 -7.25569e+04 -4.97621e+04 3.22136e+02 -3.32429e+01 Constr. rmsd 3.44443e-06 DD step 618999 vol min/aver 0.527 load imb.: force 7.4% pme mesh/force 1.051 Step Time 619000 1238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42207e+03 2.56531e+04 1.64826e+04 1.93213e+02 2.54415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51684e+04 -2.50608e+03 -1.43164e+05 4.77236e+02 -1.31066e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88717e+04 -7.21945e+04 -4.97098e+04 3.24443e+02 1.18973e+02 Constr. rmsd 3.45911e-06 DD step 619999 vol min/aver 0.541 load imb.: force 6.5% pme mesh/force 1.039 Step Time 620000 1240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50912e+03 2.57158e+04 1.63884e+04 2.14626e+02 2.43655e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53851e+04 -2.36975e+03 -1.44133e+05 4.32425e+02 -1.32190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89580e+04 -7.32325e+04 -4.96009e+04 3.24918e+02 6.25838e+02 Constr. rmsd 3.39339e-06 DD step 620999 vol min/aver 0.514 load imb.: force 6.7% pme mesh/force 1.047 Step Time 621000 1242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57011e+03 2.49259e+04 1.66114e+04 1.79263e+02 2.62669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52826e+04 -2.12356e+03 -1.44397e+05 4.68853e+02 -1.32421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81549e+04 -7.42658e+04 -4.95825e+04 3.20492e+02 8.42257e+02 Constr. rmsd 3.47004e-06 DD step 621999 vol min/aver 0.510 load imb.: force 6.6% pme mesh/force 1.050 Step Time 622000 1244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44960e+03 2.54322e+04 1.67536e+04 1.88120e+02 2.53998e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53413e+04 -1.98554e+03 -1.44243e+05 4.38824e+02 -1.31768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82154e+04 -7.35523e+04 -4.96392e+04 3.20826e+02 3.55307e+01 Constr. rmsd 3.47399e-06 DD step 622999 vol min/aver 0.540 load imb.: force 6.0% pme mesh/force 1.048 Step Time 623000 1246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38920e+03 2.51431e+04 1.67321e+04 1.87536e+02 2.59024e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51608e+04 -2.54912e+03 -1.43763e+05 4.28407e+02 -1.32002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87297e+04 -7.32725e+04 -4.96745e+04 3.23660e+02 3.05265e+02 Constr. rmsd 3.41645e-06 DD step 623999 vol min/aver 0.496 load imb.: force 7.8% pme mesh/force 1.032 Step Time 624000 1248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54776e+03 2.53983e+04 1.66836e+04 1.92670e+02 2.48211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53242e+04 -2.87881e+03 -1.43025e+05 5.19478e+02 -1.31404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85748e+04 -7.28289e+04 -4.97762e+04 3.22806e+02 -2.33688e+02 Constr. rmsd 3.74621e-06 DD step 624999 vol min/aver 0.503 load imb.: force 6.9% pme mesh/force 1.050 Step Time 625000 1250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68254e+03 2.52118e+04 1.65239e+04 2.11494e+02 2.45982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52117e+04 -2.09640e+03 -1.43660e+05 4.77726e+02 -1.31401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90113e+04 -7.23892e+04 -4.97902e+04 3.25212e+02 -4.24839e+02 Constr. rmsd 3.36910e-06 DD step 625999 vol min/aver 0.512 load imb.: force 7.0% pme mesh/force 1.043 Step Time 626000 1252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40861e+03 2.54693e+04 1.66675e+04 2.11918e+02 2.57800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50435e+04 -1.77938e+03 -1.44695e+05 4.95674e+02 -1.31687e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.98153e+04 -7.18719e+04 -4.95776e+04 3.29643e+02 6.00167e+02 Constr. rmsd 3.52787e-06 DD step 626999 vol min/aver 0.524 load imb.: force 7.2% pme mesh/force 1.038 Step Time 627000 1254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54281e+03 2.56631e+04 1.64351e+04 2.01465e+02 2.46924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47692e+04 -2.64693e+03 -1.43594e+05 4.72452e+02 -1.31226e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.97263e+04 -7.14998e+04 -4.95129e+04 3.29153e+02 -9.00372e+01 Constr. rmsd 3.60281e-06 DD step 627999 vol min/aver 0.494 load imb.: force 7.6% pme mesh/force 1.048 Step Time 628000 1256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54411e+03 2.56727e+04 1.68338e+04 2.25840e+02 2.50352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50983e+04 -2.88769e+03 -1.44071e+05 4.44725e+02 -1.31832e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85728e+04 -7.32596e+04 -4.93989e+04 3.22796e+02 -2.41636e+01 Constr. rmsd 3.45179e-06 DD step 628999 vol min/aver 0.434 load imb.: force 7.9% pme mesh/force 1.034 Step Time 629000 1258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46443e+03 2.52835e+04 1.64640e+04 1.94332e+02 2.59054e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48609e+04 -2.52011e+03 -1.44848e+05 4.62732e+02 -1.32770e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89403e+04 -7.38294e+04 -4.95592e+04 3.24821e+02 1.08829e+02 Constr. rmsd 3.56114e-06 DD step 629999 vol min/aver 0.469 load imb.: force 5.7% pme mesh/force 1.070 Step Time 630000 1260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40077e+03 2.54741e+04 1.64566e+04 1.63262e+02 2.45512e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51050e+04 -1.76544e+03 -1.45531e+05 4.47964e+02 -1.33004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79997e+04 -7.50042e+04 -4.94227e+04 3.19637e+02 7.70967e+02 Constr. rmsd 3.54183e-06 DD step 630999 vol min/aver 0.497 load imb.: force 7.0% pme mesh/force 1.037 Step Time 631000 1262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63940e+03 2.54820e+04 1.67369e+04 1.93091e+02 2.56417e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50473e+04 -2.64087e+03 -1.44182e+05 4.35327e+02 -1.31819e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85636e+04 -7.32558e+04 -4.92196e+04 3.22745e+02 -5.86589e+01 Constr. rmsd 3.49631e-06 DD step 631999 vol min/aver 0.492 load imb.: force 4.9% pme mesh/force 1.051 Step Time 632000 1264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62134e+03 2.58087e+04 1.64923e+04 2.48645e+02 2.52608e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47327e+04 -2.53629e+03 -1.44361e+05 4.49374e+02 -1.31483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79597e+04 -7.35235e+04 -4.91171e+04 3.19417e+02 3.03092e+02 Constr. rmsd 3.51545e-06 DD step 632999 vol min/aver 0.490 load imb.: force 7.2% pme mesh/force 1.053 Step Time 633000 1266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47663e+03 2.56239e+04 1.64011e+04 2.02569e+02 2.51666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48163e+04 -2.36431e+03 -1.44235e+05 4.40532e+02 -1.31755e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85726e+04 -7.31820e+04 -4.92352e+04 3.22794e+02 2.46367e+01 Constr. rmsd 3.65337e-06 DD step 633999 vol min/aver 0.484 load imb.: force 5.1% pme mesh/force 1.054 Step Time 634000 1268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53597e+03 2.55409e+04 1.64368e+04 2.06583e+02 2.44036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54437e+04 -2.86860e+03 -1.43387e+05 4.16482e+02 -1.32123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88648e+04 -7.32578e+04 -4.93663e+04 3.24405e+02 1.07914e+02 Constr. rmsd 3.64371e-06 DD step 634999 vol min/aver 0.441 load imb.: force 7.0% pme mesh/force 1.045 Step Time 635000 1270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51923e+03 2.55837e+04 1.66165e+04 1.90314e+02 2.38636e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47491e+04 -2.91439e+03 -1.43894e+05 4.12450e+02 -1.31849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91468e+04 -7.27024e+04 -4.93358e+04 3.25959e+02 -7.18035e+02 Constr. rmsd 3.44306e-06 DD step 635999 vol min/aver 0.457 load imb.: force 7.6% pme mesh/force 1.057 Step Time 636000 1272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54967e+03 2.61584e+04 1.66068e+04 2.18866e+02 2.54016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51413e+04 -3.09260e+03 -1.43034e+05 4.68721e+02 -1.30725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86508e+04 -7.20744e+04 -4.91090e+04 3.23225e+02 8.56475e+01 Constr. rmsd 3.65446e-06 DD step 636999 vol min/aver 0.460 load imb.: force 9.3% pme mesh/force 1.039 Step Time 637000 1274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66945e+03 2.55103e+04 1.65757e+04 2.34877e+02 2.48538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51562e+04 -2.31544e+03 -1.43982e+05 4.52714e+02 -1.31525e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89802e+04 -7.25451e+04 -4.90347e+04 3.25041e+02 -7.26386e+01 Constr. rmsd 3.48629e-06 DD step 637999 vol min/aver 0.451 load imb.: force 7.4% pme mesh/force 1.042 Step Time 638000 1276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59052e+03 2.57042e+04 1.64127e+04 1.87040e+02 2.52017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51292e+04 -2.47055e+03 -1.43693e+05 4.64254e+02 -1.31413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85223e+04 -7.28912e+04 -4.89943e+04 3.22517e+02 1.84544e+02 Constr. rmsd 3.64898e-06 DD step 638999 vol min/aver 0.486 load imb.: force 8.2% pme mesh/force 1.038 Step Time 639000 1278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61941e+03 2.53755e+04 1.63754e+04 1.97217e+02 2.53380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50443e+04 -2.16649e+03 -1.44500e+05 4.65043e+02 -1.32144e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82759e+04 -7.38683e+04 -4.90082e+04 3.21160e+02 4.91912e+02 Constr. rmsd 3.41313e-06 DD step 639999 vol min/aver 0.474 load imb.: force 5.6% pme mesh/force 1.052 Step Time 640000 1280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52292e+03 2.54083e+04 1.64516e+04 2.12329e+02 2.51113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49886e+04 -2.47498e+03 -1.44402e+05 4.59273e+02 -1.32300e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81909e+04 -7.41095e+04 -4.88562e+04 3.20691e+02 1.12991e+02 Constr. rmsd 3.34398e-06 DD step 640999 vol min/aver 0.470 load imb.: force 4.4% pme mesh/force 1.058 Step Time 641000 1282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40396e+03 2.56283e+04 1.63050e+04 1.81201e+02 2.54760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47870e+04 -2.21561e+03 -1.45570e+05 4.07635e+02 -1.33099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84581e+04 -7.46405e+04 -4.89193e+04 3.22163e+02 -6.23984e+01 Constr. rmsd 3.36568e-06 DD step 641999 vol min/aver 0.484 load imb.: force 5.0% pme mesh/force 1.046 Step Time 642000 1284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45407e+03 2.52393e+04 1.63487e+04 1.93681e+02 2.46308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50298e+04 -2.25763e+03 -1.44468e+05 4.74895e+02 -1.32581e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89195e+04 -7.36619e+04 -4.90759e+04 3.24706e+02 2.64092e+02 Constr. rmsd 3.50912e-06 DD step 642999 vol min/aver 0.449 load imb.: force 6.0% pme mesh/force 1.058 Step Time 643000 1286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38866e+03 2.56480e+04 1.64993e+04 2.05428e+02 2.44526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50848e+04 -2.78789e+03 -1.43494e+05 4.34771e+02 -1.31745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79854e+04 -7.37596e+04 -4.90569e+04 3.19558e+02 2.07984e+02 Constr. rmsd 3.39252e-06 DD step 643999 vol min/aver 0.475 load imb.: force 5.6% pme mesh/force 1.062 Step Time 644000 1288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46001e+03 2.54117e+04 1.63364e+04 1.82308e+02 2.50038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48250e+04 -2.64858e+03 -1.44170e+05 4.43318e+02 -1.32309e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81446e+04 -7.41645e+04 -4.90085e+04 3.20436e+02 2.98135e+02 Constr. rmsd 3.41254e-06 DD step 644999 vol min/aver 0.478 load imb.: force 7.2% pme mesh/force 1.042 Step Time 645000 1290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62566e+03 2.51243e+04 1.64856e+04 2.28770e+02 2.51900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49185e+04 -2.14741e+03 -1.44071e+05 4.59995e+02 -1.31693e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84278e+04 -7.32653e+04 -4.92742e+04 3.21996e+02 -1.03999e+02 Constr. rmsd 3.52977e-06 DD step 645999 vol min/aver 0.472 load imb.: force 6.6% pme mesh/force 1.065 Step Time 646000 1292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48893e+03 2.57319e+04 1.64622e+04 2.08594e+02 2.39737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50929e+04 -2.44675e+03 -1.44121e+05 4.91234e+02 -1.31880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81760e+04 -7.37044e+04 -4.90094e+04 3.20609e+02 3.35592e+01 Constr. rmsd 3.49365e-06 DD step 646999 vol min/aver 0.530 load imb.: force 5.6% pme mesh/force 1.048 Step Time 647000 1294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53993e+03 2.53423e+04 1.65336e+04 2.02756e+02 2.50611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49384e+04 -2.83913e+03 -1.43884e+05 4.54520e+02 -1.32082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.77554e+04 -7.43271e+04 -4.89718e+04 3.18291e+02 -2.11828e+02 Constr. rmsd 3.44166e-06 DD step 647999 vol min/aver 0.486 load imb.: force 9.2% pme mesh/force 1.027 Step Time 648000 1296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28676e+03 2.56543e+04 1.67014e+04 2.00417e+02 2.50607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47054e+04 -2.32955e+03 -1.44995e+05 4.62979e+02 -1.32218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.72634e+04 -7.49549e+04 -4.89113e+04 3.15579e+02 -2.14205e+02 Constr. rmsd 3.30505e-06 DD step 648999 vol min/aver 0.529 load imb.: force 5.3% pme mesh/force 1.044 Step Time 649000 1298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41036e+03 2.52329e+04 1.63627e+04 1.63924e+02 2.47682e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49109e+04 -2.02046e+03 -1.44973e+05 4.58616e+02 -1.32799e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80594e+04 -7.47398e+04 -4.90057e+04 3.19966e+02 3.85793e+02 Constr. rmsd 3.63931e-06 DD step 649999 vol min/aver 0.487 load imb.: force 5.5% pme mesh/force 1.063 Step Time 650000 1300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48312e+03 2.52218e+04 1.63790e+04 1.82990e+02 2.44630e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46424e+04 -2.49666e+03 -1.43984e+05 4.43854e+02 -1.31966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78547e+04 -7.41110e+04 -4.88404e+04 3.18838e+02 -1.59038e+02 Constr. rmsd 3.54400e-06 DD step 650999 vol min/aver 0.526 load imb.: force 6.1% pme mesh/force 1.051 Step Time 651000 1302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58528e+03 2.54194e+04 1.63775e+04 2.07431e+02 2.56330e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48881e+04 -2.60313e+03 -1.43979e+05 4.48296e+02 -1.31869e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84859e+04 -7.33831e+04 -4.87899e+04 3.22317e+02 3.68501e+02 Constr. rmsd 3.36615e-06 DD step 651999 vol min/aver 0.526 load imb.: force 7.0% pme mesh/force 1.057 Step Time 652000 1304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30180e+03 2.51862e+04 1.63047e+04 2.32070e+02 2.46430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45966e+04 -2.74243e+03 -1.44438e+05 4.29261e+02 -1.32859e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86284e+04 -7.42307e+04 -4.87061e+04 3.23102e+02 1.76806e+02 Constr. rmsd 3.64157e-06 DD step 652999 vol min/aver 0.493 load imb.: force 8.7% pme mesh/force 1.037 Step Time 653000 1306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58857e+03 2.55654e+04 1.62446e+04 1.65080e+02 2.46977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46381e+04 -1.59473e+03 -1.45401e+05 4.79259e+02 -1.32121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87009e+04 -7.34204e+04 -4.85201e+04 3.23502e+02 -1.12756e+02 Constr. rmsd 3.35432e-06 DD step 653999 vol min/aver 0.480 load imb.: force 5.9% pme mesh/force 1.032 Step Time 654000 1308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32077e+03 2.50933e+04 1.63206e+04 1.52538e+02 2.50836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47519e+04 -2.49253e+03 -1.44204e+05 4.33896e+02 -1.32619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84570e+04 -7.41624e+04 -4.84316e+04 3.22157e+02 4.50948e+02 Constr. rmsd 3.32917e-06 DD step 654999 vol min/aver 0.455 load imb.: force 6.9% pme mesh/force 1.029 Step Time 655000 1310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49854e+03 2.55129e+04 1.61473e+04 1.50300e+02 2.41699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46417e+04 -2.52740e+03 -1.44493e+05 4.58856e+02 -1.32477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85633e+04 -7.39141e+04 -4.84344e+04 3.22743e+02 -2.17306e+02 Constr. rmsd 3.41220e-06 DD step 655999 vol min/aver 0.472 load imb.: force 8.3% pme mesh/force 1.032 Step Time 656000 1312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56660e+03 2.59288e+04 1.64227e+04 1.85864e+02 2.48293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46889e+04 -2.68536e+03 -1.44166e+05 4.03444e+02 -1.31550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83118e+04 -7.32378e+04 -4.83689e+04 3.21357e+02 -3.06443e+02 Constr. rmsd 3.55168e-06 DD step 656999 vol min/aver 0.486 load imb.: force 5.4% pme mesh/force 1.049 Step Time 657000 1314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39559e+03 2.54812e+04 1.64298e+04 1.82677e+02 2.49078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47655e+04 -2.24360e+03 -1.44483e+05 4.24819e+02 -1.32088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86354e+04 -7.34522e+04 -4.83779e+04 3.23140e+02 2.35279e+02 Constr. rmsd 3.38685e-06 DD step 657999 vol min/aver 0.462 load imb.: force 5.7% pme mesh/force 1.057 Step Time 658000 1316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49525e+03 2.54393e+04 1.63529e+04 1.89590e+02 2.51708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49166e+04 -2.51021e+03 -1.44120e+05 4.25385e+02 -1.32127e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81562e+04 -7.39709e+04 -4.86177e+04 3.20500e+02 -8.83060e+01 Constr. rmsd 3.30254e-06 DD step 658999 vol min/aver 0.501 load imb.: force 7.3% pme mesh/force 1.045 Step Time 659000 1318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53747e+03 2.49974e+04 1.62837e+04 1.91076e+02 2.55660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49762e+04 -2.74516e+03 -1.43992e+05 4.63686e+02 -1.32683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81152e+04 -7.45680e+04 -4.85015e+04 3.20274e+02 -2.91287e+02 Constr. rmsd 3.31610e-06 DD step 659999 vol min/aver 0.511 load imb.: force 5.4% pme mesh/force 1.056 Step Time 660000 1320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52311e+03 2.55744e+04 1.62479e+04 2.12197e+02 2.40719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49188e+04 -2.59682e+03 -1.43720e+05 4.24045e+02 -1.31847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78133e+04 -7.40335e+04 -4.85619e+04 3.18610e+02 -2.00525e+02 Constr. rmsd 3.55503e-06 DD step 660999 vol min/aver 0.524 load imb.: force 5.6% pme mesh/force 1.048 Step Time 661000 1322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52059e+03 2.56069e+04 1.62489e+04 1.87425e+02 2.48756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50594e+04 -2.41494e+03 -1.44092e+05 4.44486e+02 -1.32070e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82939e+04 -7.37761e+04 -4.83964e+04 3.21258e+02 -5.26959e+01 Constr. rmsd 3.43992e-06 DD step 661999 vol min/aver 0.507 load imb.: force 4.3% pme mesh/force 1.057 Step Time 662000 1324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37065e+03 2.54513e+04 1.65279e+04 1.99475e+02 2.60369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50098e+04 -2.21615e+03 -1.43694e+05 4.64123e+02 -1.31303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87208e+04 -7.25822e+04 -4.84180e+04 3.23611e+02 2.31362e+02 Constr. rmsd 3.46989e-06 DD step 662999 vol min/aver 0.500 load imb.: force 7.2% pme mesh/force 1.044 Step Time 663000 1326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48266e+03 2.51675e+04 1.65690e+04 1.66408e+02 2.46569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48582e+04 -2.36819e+03 -1.44159e+05 4.19798e+02 -1.32114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87050e+04 -7.34091e+04 -4.83612e+04 3.23524e+02 -9.96829e+01 Constr. rmsd 3.48703e-06 DD step 663999 vol min/aver 0.516 load imb.: force 9.1% pme mesh/force 1.035 Step Time 664000 1328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52004e+03 2.59703e+04 1.65083e+04 1.49087e+02 2.50341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49311e+04 -3.08490e+03 -1.43593e+05 4.31832e+02 -1.31526e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78930e+04 -7.36330e+04 -4.82233e+04 3.19049e+02 -2.92440e+02 Constr. rmsd 3.64909e-06 DD step 664999 vol min/aver 0.507 load imb.: force 7.9% pme mesh/force 1.055 Step Time 665000 1330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63789e+03 2.60500e+04 1.65315e+04 2.19030e+02 2.47029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49411e+04 -2.53310e+03 -1.43468e+05 4.44574e+02 -1.30589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87698e+04 -7.18193e+04 -4.81781e+04 3.23881e+02 -4.44517e+02 Constr. rmsd 3.50368e-06 DD step 665999 vol min/aver 0.505 load imb.: force 4.5% pme mesh/force 1.057 Step Time 666000 1332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48583e+03 2.59262e+04 1.66044e+04 1.64066e+02 2.42987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52353e+04 -1.89902e+03 -1.43977e+05 4.49774e+02 -1.31051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.98426e+04 -7.12084e+04 -4.81753e+04 3.29793e+02 3.12047e+02 Constr. rmsd 3.59776e-06 DD step 666999 vol min/aver 0.509 load imb.: force 7.5% pme mesh/force 1.076 Step Time 667000 1334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60546e+03 2.55834e+04 1.65757e+04 1.92212e+02 2.45647e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48226e+04 -2.72181e+03 -1.43524e+05 4.42773e+02 -1.31212e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85768e+04 -7.26352e+04 -4.82160e+04 3.22817e+02 -4.79538e+02 Constr. rmsd 3.49698e-06 DD step 667999 vol min/aver 0.552 load imb.: force 5.0% pme mesh/force 1.066 Step Time 668000 1336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57979e+03 2.55337e+04 1.63768e+04 1.90187e+02 2.53341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48378e+04 -1.92403e+03 -1.44633e+05 4.18091e+02 -1.31763e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83614e+04 -7.34019e+04 -4.81760e+04 3.21631e+02 8.98282e+01 Constr. rmsd 3.42015e-06 DD step 668999 vol min/aver 0.500 load imb.: force 7.5% pme mesh/force 1.036 Step Time 669000 1338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44665e+03 2.54645e+04 1.64230e+04 1.64071e+02 2.46313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51317e+04 -3.17156e+03 -1.42976e+05 4.64032e+02 -1.31854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83263e+04 -7.35272e+04 -4.81080e+04 3.21437e+02 -1.91933e+02 Constr. rmsd 3.65256e-06 DD step 669999 vol min/aver 0.489 load imb.: force 6.9% pme mesh/force 1.043 Step Time 670000 1340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61407e+03 2.53976e+04 1.63729e+04 1.58732e+02 2.44852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50212e+04 -2.22145e+03 -1.44692e+05 4.47011e+02 -1.32495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81573e+04 -7.43381e+04 -4.80888e+04 3.20505e+02 -1.89355e+02 Constr. rmsd 3.61084e-06 DD step 670999 vol min/aver 0.456 load imb.: force 5.5% pme mesh/force 1.057 Step Time 671000 1342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49027e+03 2.53879e+04 1.62560e+04 1.86176e+02 2.54986e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48958e+04 -2.54522e+03 -1.43656e+05 4.47858e+02 -1.31779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87254e+04 -7.30537e+04 -4.81493e+04 3.23637e+02 7.22723e+02 Constr. rmsd 3.39092e-06 DD step 671999 vol min/aver 0.470 load imb.: force 8.8% pme mesh/force 1.038 Step Time 672000 1344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41638e+03 2.57921e+04 1.63830e+04 1.76930e+02 2.45440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48291e+04 -2.60764e+03 -1.43619e+05 4.85027e+02 -1.31348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85253e+04 -7.28228e+04 -4.82423e+04 3.22534e+02 -3.47921e+01 Constr. rmsd 3.37202e-06 DD step 672999 vol min/aver 0.454 load imb.: force 5.6% pme mesh/force 1.041 Step Time 673000 1346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41614e+03 2.54452e+04 1.64426e+04 1.72374e+02 2.50853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46553e+04 -2.11361e+03 -1.44455e+05 4.44391e+02 -1.31794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80002e+04 -7.37942e+04 -4.80582e+04 3.19640e+02 -1.05709e+02 Constr. rmsd 3.37187e-06 DD step 673999 vol min/aver 0.490 load imb.: force 5.5% pme mesh/force 1.058 Step Time 674000 1348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31931e+03 2.53767e+04 1.61293e+04 1.71983e+02 2.38519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47914e+04 -2.35484e+03 -1.43746e+05 4.51812e+02 -1.32058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91073e+04 -7.29503e+04 -4.80679e+04 3.25741e+02 2.59755e+02 Constr. rmsd 3.57446e-06 DD step 674999 vol min/aver 0.465 load imb.: force 7.9% pme mesh/force 1.033 Step Time 675000 1350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47006e+03 2.56365e+04 1.65351e+04 1.84282e+02 2.46092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47033e+04 -3.22132e+03 -1.43239e+05 4.73475e+02 -1.31403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83213e+04 -7.30822e+04 -4.78740e+04 3.21410e+02 8.68791e+00 Constr. rmsd 3.58850e-06 DD step 675999 vol min/aver 0.500 load imb.: force 5.3% pme mesh/force 1.063 Step Time 676000 1352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48189e+03 2.53649e+04 1.62908e+04 1.59532e+02 2.56052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47379e+04 -2.65713e+03 -1.44215e+05 4.40589e+02 -1.32312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82767e+04 -7.40352e+04 -4.79267e+04 3.21163e+02 -5.06256e+01 Constr. rmsd 3.53730e-06 DD step 676999 vol min/aver 0.488 load imb.: force 7.5% pme mesh/force 1.074 Step Time 677000 1354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36844e+03 2.52050e+04 1.62976e+04 1.57335e+02 2.47996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.44153e+04 -2.46559e+03 -1.44205e+05 4.32814e+02 -1.32145e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.76956e+04 -7.44491e+04 -4.79465e+04 3.17961e+02 5.77100e+02 Constr. rmsd 3.34931e-06 DD step 677999 vol min/aver 0.498 load imb.: force 8.0% pme mesh/force 1.031 Step Time 678000 1356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39134e+03 2.55465e+04 1.62813e+04 1.85927e+02 2.56320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47088e+04 -2.50450e+03 -1.44736e+05 4.48325e+02 -1.32533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81175e+04 -7.44157e+04 -4.77921e+04 3.20286e+02 -1.45289e+02 Constr. rmsd 3.46572e-06 DD step 678999 vol min/aver 0.472 load imb.: force 5.8% pme mesh/force 1.071 Step Time 679000 1358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39877e+03 2.53064e+04 1.65489e+04 1.96678e+02 2.49488e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49346e+04 -1.86678e+03 -1.44639e+05 4.16495e+02 -1.32078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80647e+04 -7.40133e+04 -4.78933e+04 3.19995e+02 3.87302e+02 Constr. rmsd 3.36236e-06 DD step 679999 vol min/aver 0.482 load imb.: force 5.8% pme mesh/force 1.047 Step Time 680000 1360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39128e+03 2.57617e+04 1.63907e+04 1.60695e+02 2.54346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50330e+04 -2.67832e+03 -1.43780e+05 4.40632e+02 -1.31803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80832e+04 -7.37194e+04 -4.78948e+04 3.20097e+02 1.41865e+01 Constr. rmsd 3.45982e-06 DD step 680999 vol min/aver 0.541 load imb.: force 6.1% pme mesh/force 1.059 Step Time 681000 1362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34712e+03 2.57538e+04 1.64392e+04 1.92676e+02 2.46255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50851e+04 -1.86374e+03 -1.44420e+05 4.55047e+02 -1.31718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.77924e+04 -7.39256e+04 -4.77970e+04 3.18495e+02 1.33530e+01 Constr. rmsd 3.32179e-06 DD step 681999 vol min/aver 0.540 load imb.: force 6.2% pme mesh/force 1.051 Step Time 682000 1364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51619e+03 2.56983e+04 1.63136e+04 1.88167e+02 2.54052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46727e+04 -2.75057e+03 -1.43151e+05 4.50612e+02 -1.30867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82399e+04 -7.26267e+04 -4.78641e+04 3.20961e+02 -3.76814e+02 Constr. rmsd 3.54612e-06 DD step 682999 vol min/aver 0.515 load imb.: force 4.6% pme mesh/force 1.075 Step Time 683000 1366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62932e+03 2.51959e+04 1.64201e+04 1.73356e+02 2.43337e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48789e+04 -3.00569e+03 -1.43103e+05 4.33212e+02 -1.31703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83181e+04 -7.33846e+04 -4.79081e+04 3.21392e+02 -6.62940e+02 Constr. rmsd 3.51255e-06 DD step 683999 vol min/aver 0.529 load imb.: force 9.5% pme mesh/force 1.027 Step Time 684000 1368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51923e+03 2.51792e+04 1.63143e+04 1.88582e+02 2.53139e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46812e+04 -1.57849e+03 -1.45131e+05 4.63940e+02 -1.32194e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84943e+04 -7.36993e+04 -4.78904e+04 3.22363e+02 1.81683e+02 Constr. rmsd 3.59772e-06 DD step 684999 vol min/aver 0.552 load imb.: force 8.2% pme mesh/force 1.044 Step Time 685000 1370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51049e+03 2.54404e+04 1.66218e+04 1.57769e+02 2.49116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50636e+04 -2.62837e+03 -1.43670e+05 4.72381e+02 -1.31668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88101e+04 -7.28579e+04 -4.76482e+04 3.24103e+02 -4.38062e+01 Constr. rmsd 3.43278e-06 DD step 685999 vol min/aver 0.483 load imb.: force 4.6% pme mesh/force 1.065 Step Time 686000 1372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39944e+03 2.55172e+04 1.64709e+04 2.14067e+02 2.57203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49265e+04 -2.94062e+03 -1.42650e+05 4.59912e+02 -1.30884e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86237e+04 -7.22601e+04 -4.76892e+04 3.23076e+02 1.00791e+02 Constr. rmsd 3.43715e-06 DD step 686999 vol min/aver 0.520 load imb.: force 6.2% pme mesh/force 1.038 Step Time 687000 1374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65203e+03 2.59730e+04 1.64647e+04 1.98640e+02 2.53342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48303e+04 -2.58562e+03 -1.42597e+05 5.06522e+02 -1.29685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94976e+04 -7.01873e+04 -4.76681e+04 3.27892e+02 -2.99774e+02 Constr. rmsd 3.43047e-06 DD step 687999 vol min/aver 0.525 load imb.: force 9.5% pme mesh/force 1.019 Step Time 688000 1376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57377e+03 2.55483e+04 1.64446e+04 2.51732e+02 2.50179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50783e+04 -2.59278e+03 -1.43583e+05 4.50798e+02 -1.31483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82199e+04 -7.32634e+04 -4.76767e+04 3.20851e+02 1.84368e+02 Constr. rmsd 3.52752e-06 DD step 688999 vol min/aver 0.537 load imb.: force 8.1% pme mesh/force 1.046 Step Time 689000 1378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77889e+03 2.57188e+04 1.64828e+04 1.61127e+02 2.50832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48872e+04 -2.09724e+03 -1.43565e+05 4.16699e+02 -1.30483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86986e+04 -7.17846e+04 -4.75713e+04 3.23489e+02 3.09794e+02 Constr. rmsd 3.49761e-06 DD step 689999 vol min/aver 0.535 load imb.: force 5.7% pme mesh/force 1.060 Step Time 690000 1380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52063e+03 2.52586e+04 1.65243e+04 1.80460e+02 2.65107e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47270e+04 -3.27079e+03 -1.43061e+05 4.44294e+02 -1.31480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87843e+04 -7.26955e+04 -4.74462e+04 3.23961e+02 -5.28444e+02 Constr. rmsd 3.48401e-06 DD step 690999 vol min/aver 0.525 load imb.: force 7.3% pme mesh/force 1.043 Step Time 691000 1382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41814e+03 2.59668e+04 1.63791e+04 1.87119e+02 2.38118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49732e+04 -2.87723e+03 -1.43347e+05 4.47245e+02 -1.31418e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90592e+04 -7.23583e+04 -4.75216e+04 3.25476e+02 -7.19803e+02 Constr. rmsd 3.46881e-06 DD step 691999 vol min/aver 0.523 load imb.: force 8.1% pme mesh/force 1.029 Step Time 692000 1384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64189e+03 2.54476e+04 1.66374e+04 2.24214e+02 2.56882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51435e+04 -1.95140e+03 -1.43764e+05 4.75227e+02 -1.30864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85881e+04 -7.22754e+04 -4.73760e+04 3.22880e+02 -3.70829e+01 Constr. rmsd 3.44214e-06 DD step 692999 vol min/aver 0.497 load imb.: force 6.9% pme mesh/force 1.028 Step Time 693000 1386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30341e+03 2.54447e+04 1.66203e+04 1.41796e+02 2.57062e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48659e+04 -2.95427e+03 -1.42615e+05 4.49241e+02 -1.30905e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86794e+04 -7.22257e+04 -4.73540e+04 3.23383e+02 -7.95551e+01 Constr. rmsd 3.46017e-06 DD step 693999 vol min/aver 0.501 load imb.: force 5.7% pme mesh/force 1.049 Step Time 694000 1388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48517e+03 2.55405e+04 1.64378e+04 1.76625e+02 2.48704e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49952e+04 -2.95906e+03 -1.43476e+05 4.40266e+02 -1.31863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86882e+04 -7.31744e+04 -4.72280e+04 3.23431e+02 -5.64483e+02 Constr. rmsd 3.52936e-06 DD step 694999 vol min/aver 0.483 load imb.: force 6.0% pme mesh/force 1.044 Step Time 695000 1390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49096e+03 2.54070e+04 1.64085e+04 1.89693e+02 2.51274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49606e+04 -2.59552e+03 -1.43498e+05 4.69195e+02 -1.31576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91400e+04 -7.24363e+04 -4.71468e+04 3.25921e+02 2.19021e+02 Constr. rmsd 3.44873e-06 DD step 695999 vol min/aver 0.465 load imb.: force 5.6% pme mesh/force 1.057 Step Time 696000 1392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37089e+03 2.56644e+04 1.64255e+04 2.06418e+02 2.56122e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48043e+04 -2.99183e+03 -1.43634e+05 4.34624e+02 -1.31767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87865e+04 -7.29805e+04 -4.71811e+04 3.23973e+02 -4.36940e+02 Constr. rmsd 3.37495e-06 DD step 696999 vol min/aver 0.508 load imb.: force 7.8% pme mesh/force 1.040 Step Time 697000 1394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57923e+03 2.55467e+04 1.64446e+04 1.75573e+02 2.58308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51025e+04 -2.40408e+03 -1.43805e+05 4.42563e+02 -1.31540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92450e+04 -7.22946e+04 -4.70419e+04 3.26500e+02 4.85698e+02 Constr. rmsd 3.54845e-06 DD step 697999 vol min/aver 0.486 load imb.: force 5.6% pme mesh/force 1.048 Step Time 698000 1396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43575e+03 2.56750e+04 1.64928e+04 1.74741e+02 2.43748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55079e+04 -2.93659e+03 -1.42817e+05 4.88952e+02 -1.31557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92965e+04 -7.22605e+04 -4.70442e+04 3.26784e+02 -1.91387e+02 Constr. rmsd 3.54495e-06 DD step 698999 vol min/aver 0.504 load imb.: force 9.0% pme mesh/force 1.044 Step Time 699000 1398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67765e+03 2.51772e+04 1.63718e+04 1.84507e+02 2.51184e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50960e+04 -2.03390e+03 -1.44265e+05 4.29839e+02 -1.32042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91720e+04 -7.28697e+04 -4.69632e+04 3.26098e+02 3.18198e+02 Constr. rmsd 3.44147e-06 DD step 699999 vol min/aver 0.483 load imb.: force 7.0% pme mesh/force 1.051 Step Time 700000 1400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58427e+03 2.54640e+04 1.64845e+04 1.81699e+02 2.46045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53036e+04 -2.78053e+03 -1.42744e+05 4.47196e+02 -1.31206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86932e+04 -7.25125e+04 -4.70250e+04 3.23459e+02 2.26756e+02 Constr. rmsd 3.53573e-06 DD step 700999 vol min/aver 0.457 load imb.: force 7.1% pme mesh/force 1.072 Step Time 701000 1402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.79789e+03 2.53349e+04 1.65957e+04 1.63570e+02 2.55552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50791e+04 -2.44879e+03 -1.43406e+05 4.95643e+02 -1.30991e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86256e+04 -7.23652e+04 -4.69529e+04 3.23086e+02 -7.47732e+02 Constr. rmsd 3.53702e-06 DD step 701999 vol min/aver 0.508 load imb.: force 6.9% pme mesh/force 1.044 Step Time 702000 1404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59275e+03 2.52995e+04 1.65955e+04 1.89254e+02 2.59562e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51639e+04 -3.79215e+03 -1.42140e+05 4.22964e+02 -1.31401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91907e+04 -7.22099e+04 -4.67841e+04 3.26201e+02 2.60461e+02 Constr. rmsd 3.61696e-06 DD step 702999 vol min/aver 0.465 load imb.: force 5.0% pme mesh/force 1.058 Step Time 703000 1406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42189e+03 2.58503e+04 1.64476e+04 1.68862e+02 2.55858e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50208e+04 -2.52062e+03 -1.43161e+05 4.38213e+02 -1.30817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93616e+04 -7.14550e+04 -4.68064e+04 3.27142e+02 4.17269e+02 Constr. rmsd 3.51784e-06 DD step 703999 vol min/aver 0.464 load imb.: force 6.6% pme mesh/force 1.051 Step Time 704000 1408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36479e+03 2.58088e+04 1.66415e+04 1.56675e+02 2.55097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50489e+04 -3.11134e+03 -1.42854e+05 4.55710e+02 -1.31036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79178e+04 -7.31181e+04 -4.68865e+04 3.19186e+02 1.02910e+02 Constr. rmsd 3.43101e-06 DD step 704999 vol min/aver 0.437 load imb.: force 6.0% pme mesh/force 1.057 Step Time 705000 1410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48535e+03 2.56502e+04 1.65281e+04 1.99949e+02 2.49271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51801e+04 -2.56278e+03 -1.43356e+05 4.22587e+02 -1.31320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84024e+04 -7.29181e+04 -4.67921e+04 3.21856e+02 -3.02758e+02 Constr. rmsd 3.62384e-06 DD step 705999 vol min/aver 0.477 load imb.: force 6.2% pme mesh/force 1.052 Step Time 706000 1412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45519e+03 2.53149e+04 1.65631e+04 1.98358e+02 2.44902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51978e+04 -2.74814e+03 -1.43647e+05 4.50007e+02 -1.32162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87858e+04 -7.33761e+04 -4.68154e+04 3.23970e+02 1.53490e+02 Constr. rmsd 3.42272e-06 DD step 706999 vol min/aver 0.503 load imb.: force 6.6% pme mesh/force 1.038 Step Time 707000 1414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60698e+03 2.51620e+04 1.64747e+04 1.72979e+02 2.49544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50051e+04 -2.21423e+03 -1.43886e+05 4.78426e+02 -1.31715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80845e+04 -7.36307e+04 -4.69496e+04 3.20104e+02 6.56851e+01 Constr. rmsd 3.38219e-06 DD step 707999 vol min/aver 0.482 load imb.: force 7.1% pme mesh/force 1.037 Step Time 708000 1416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53618e+03 2.56043e+04 1.64574e+04 2.23167e+02 2.51111e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50937e+04 -2.74186e+03 -1.43614e+05 4.57514e+02 -1.31660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86647e+04 -7.29952e+04 -4.67230e+04 3.23302e+02 -5.32832e+01 Constr. rmsd 3.50229e-06 DD step 708999 vol min/aver 0.451 load imb.: force 5.0% pme mesh/force 1.050 Step Time 709000 1418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48763e+03 2.58358e+04 1.64512e+04 1.71811e+02 2.47663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51187e+04 -2.66785e+03 -1.42912e+05 4.62610e+02 -1.30813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91246e+04 -7.16887e+04 -4.66878e+04 3.25837e+02 -2.84406e+01 Constr. rmsd 3.39346e-06 DD step 709999 vol min/aver 0.453 load imb.: force 8.1% pme mesh/force 1.035 Step Time 710000 1420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69719e+03 2.59433e+04 1.64615e+04 1.94891e+02 2.42635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51928e+04 -2.43684e+03 -1.43197e+05 4.40649e+02 -1.30663e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88472e+04 -7.18159e+04 -4.65493e+04 3.24308e+02 1.69617e+02 Constr. rmsd 3.54071e-06 DD step 710999 vol min/aver 0.475 load imb.: force 8.6% pme mesh/force 1.032 Step Time 711000 1422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54617e+03 2.55819e+04 1.63513e+04 1.62270e+02 2.46346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49053e+04 -2.78674e+03 -1.43657e+05 4.22327e+02 -1.31822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82612e+04 -7.35603e+04 -4.65319e+04 3.21078e+02 -4.19821e+02 Constr. rmsd 3.41397e-06 DD step 711999 vol min/aver 0.482 load imb.: force 8.3% pme mesh/force 1.028 Step Time 712000 1424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48578e+03 2.56990e+04 1.63709e+04 2.13007e+02 2.52144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50568e+04 -2.95035e+03 -1.43436e+05 4.25511e+02 -1.31728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87047e+04 -7.30233e+04 -4.64951e+04 3.23522e+02 -1.39256e+01 Constr. rmsd 3.53921e-06 DD step 712999 vol min/aver 0.471 load imb.: force 7.4% pme mesh/force 1.034 Step Time 713000 1426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45339e+03 2.55722e+04 1.64530e+04 2.14898e+02 2.44623e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51238e+04 -2.75322e+03 -1.43950e+05 4.57211e+02 -1.32230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86478e+04 -7.35824e+04 -4.64321e+04 3.23209e+02 -4.80543e+02 Constr. rmsd 3.50829e-06 DD step 713999 vol min/aver 0.481 load imb.: force 6.8% pme mesh/force 1.056 Step Time 714000 1428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46964e+03 2.53476e+04 1.65333e+04 1.99781e+02 2.50899e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49809e+04 -2.25328e+03 -1.44116e+05 4.56882e+02 -1.31834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85133e+04 -7.33206e+04 -4.63098e+04 3.22467e+02 -2.44798e+02 Constr. rmsd 3.49050e-06 DD step 714999 vol min/aver 0.505 load imb.: force 7.6% pme mesh/force 1.038 Step Time 715000 1430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35679e+03 2.50526e+04 1.66393e+04 1.76876e+02 2.59241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49456e+04 -2.14810e+03 -1.44410e+05 4.63537e+02 -1.32222e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.76527e+04 -7.45692e+04 -4.63608e+04 3.17725e+02 1.19969e+02 Constr. rmsd 3.28834e-06 DD step 715999 vol min/aver 0.471 load imb.: force 5.8% pme mesh/force 1.064 Step Time 716000 1432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41832e+03 2.55783e+04 1.64179e+04 1.77925e+02 2.45756e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47998e+04 -2.44007e+03 -1.44096e+05 4.31726e+02 -1.31854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80998e+04 -7.37543e+04 -4.64269e+04 3.20189e+02 -2.72718e+02 Constr. rmsd 3.52283e-06 DD step 716999 vol min/aver 0.478 load imb.: force 6.3% pme mesh/force 1.059 Step Time 717000 1434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64421e+03 2.52795e+04 1.64607e+04 1.63303e+02 2.46416e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48060e+04 -3.12737e+03 -1.42917e+05 4.33714e+02 -1.31405e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.76391e+04 -7.37656e+04 -4.63015e+04 3.17650e+02 -2.78670e+02 Constr. rmsd 3.48624e-06 DD step 717999 vol min/aver 0.464 load imb.: force 5.3% pme mesh/force 1.062 Step Time 718000 1436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62179e+03 2.57808e+04 1.65521e+04 1.51285e+02 2.46807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50172e+04 -2.36820e+03 -1.43833e+05 4.38750e+02 -1.31206e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84715e+04 -7.27340e+04 -4.62988e+04 3.22237e+02 -1.93200e+02 Constr. rmsd 3.50764e-06 DD step 718999 vol min/aver 0.461 load imb.: force 8.4% pme mesh/force 1.064 Step Time 719000 1438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54845e+03 2.54843e+04 1.66936e+04 1.80998e+02 2.60481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47711e+04 -2.56727e+03 -1.44400e+05 4.66536e+02 -1.31760e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.74537e+04 -7.43062e+04 -4.63801e+04 3.16628e+02 -1.39166e+02 Constr. rmsd 3.38336e-06 DD step 719999 vol min/aver 0.508 load imb.: force 7.1% pme mesh/force 1.052 Step Time 720000 1440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53733e+03 2.56010e+04 1.65215e+04 1.80814e+02 2.58789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50430e+04 -2.05887e+03 -1.44641e+05 4.42540e+02 -1.31871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87902e+04 -7.30811e+04 -4.63258e+04 3.23994e+02 1.48259e+02 Constr. rmsd 3.52791e-06 DD step 720999 vol min/aver 0.493 load imb.: force 5.6% pme mesh/force 1.050 Step Time 721000 1442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59382e+03 2.53782e+04 1.65585e+04 2.19899e+02 2.48576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48396e+04 -2.90489e+03 -1.43491e+05 4.45693e+02 -1.31554e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83316e+04 -7.32223e+04 -4.62377e+04 3.21466e+02 -2.82979e+02 Constr. rmsd 3.59653e-06 DD step 721999 vol min/aver 0.500 load imb.: force 5.2% pme mesh/force 1.069 Step Time 722000 1444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44837e+03 2.56018e+04 1.64158e+04 2.02022e+02 2.53560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48963e+04 -2.44438e+03 -1.43724e+05 4.68215e+02 -1.31393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82274e+04 -7.31656e+04 -4.62925e+04 3.20892e+02 2.96035e+02 Constr. rmsd 3.51214e-06 DD step 722999 vol min/aver 0.524 load imb.: force 8.0% pme mesh/force 1.030 Step Time 723000 1446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61531e+03 2.55109e+04 1.64201e+04 1.90444e+02 2.36974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50087e+04 -2.59382e+03 -1.43091e+05 4.13828e+02 -1.31173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90052e+04 -7.21680e+04 -4.61510e+04 3.25179e+02 -1.26074e+02 Constr. rmsd 3.44838e-06 DD step 723999 vol min/aver 0.497 load imb.: force 9.8% pme mesh/force 1.051 Step Time 724000 1448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60551e+03 2.57719e+04 1.63056e+04 1.88698e+02 2.52116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47828e+04 -2.21096e+03 -1.43746e+05 4.39621e+02 -1.30907e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82779e+04 -7.26296e+04 -4.64061e+04 3.21170e+02 -2.20705e+02 Constr. rmsd 3.47889e-06 DD step 724999 vol min/aver 0.482 load imb.: force 8.6% pme mesh/force 1.059 Step Time 725000 1450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63499e+03 2.54996e+04 1.63161e+04 1.71421e+02 2.45888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48714e+04 -2.68127e+03 -1.43091e+05 4.59256e+02 -1.31104e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90954e+04 -7.20082e+04 -4.62733e+04 3.25675e+02 4.36253e+01 Constr. rmsd 3.50050e-06 DD step 725999 vol min/aver 0.444 load imb.: force 6.4% pme mesh/force 1.056 Step Time 726000 1452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50123e+03 2.58750e+04 1.62095e+04 2.18072e+02 2.50594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50119e+04 -1.99365e+03 -1.43772e+05 4.53624e+02 -1.31015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84537e+04 -7.25608e+04 -4.61442e+04 3.22139e+02 5.51950e+02 Constr. rmsd 3.24671e-06 DD step 726999 vol min/aver 0.465 load imb.: force 5.3% pme mesh/force 1.051 Step Time 727000 1454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45219e+03 2.54757e+04 1.65329e+04 1.62189e+02 2.53869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50600e+04 -2.17567e+03 -1.43698e+05 4.49601e+02 -1.31322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84492e+04 -7.28732e+04 -4.60710e+04 3.22115e+02 6.11803e+01 Constr. rmsd 3.43046e-06 DD step 727999 vol min/aver 0.492 load imb.: force 7.1% pme mesh/force 1.047 Step Time 728000 1456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44801e+03 2.49993e+04 1.63179e+04 1.70454e+02 2.43538e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50560e+04 -2.35344e+03 -1.43747e+05 4.53520e+02 -1.32332e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82503e+04 -7.40817e+04 -4.59984e+04 3.21018e+02 2.19797e+02 Constr. rmsd 3.62683e-06 DD step 728999 vol min/aver 0.457 load imb.: force 5.7% pme mesh/force 1.065 Step Time 729000 1458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55946e+03 2.53752e+04 1.64082e+04 1.93198e+02 2.41240e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50438e+04 -2.50813e+03 -1.43562e+05 4.28590e+02 -1.31737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85852e+04 -7.31515e+04 -4.59849e+04 3.22864e+02 -4.97269e+02 Constr. rmsd 3.54787e-06 DD step 729999 vol min/aver 0.499 load imb.: force 5.4% pme mesh/force 1.072 Step Time 730000 1460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62204e+03 2.55367e+04 1.64902e+04 1.76566e+02 2.51360e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50072e+04 -2.14381e+03 -1.43942e+05 4.65785e+02 -1.31288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.95889e+04 -7.16991e+04 -4.60415e+04 3.28395e+02 -3.33378e+02 Constr. rmsd 3.59073e-06 DD step 730999 vol min/aver 0.512 load imb.: force 6.7% pme mesh/force 1.054 Step Time 731000 1462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55039e+03 2.55459e+04 1.64953e+04 1.92506e+02 2.43943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53487e+04 -1.82904e+03 -1.44237e+05 4.80614e+02 -1.31711e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86028e+04 -7.31078e+04 -4.61068e+04 3.22961e+02 7.82634e+02 Constr. rmsd 3.63576e-06 DD step 731999 vol min/aver 0.492 load imb.: force 5.3% pme mesh/force 1.056 Step Time 732000 1464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63152e+03 2.56672e+04 1.65336e+04 1.77997e+02 2.52863e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53626e+04 -3.36443e+03 -1.42796e+05 4.45337e+02 -1.31539e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93599e+04 -7.21791e+04 -4.58791e+04 3.27133e+02 1.41243e+02 Constr. rmsd 3.44664e-06 DD step 732999 vol min/aver 0.521 load imb.: force 6.0% pme mesh/force 1.050 Step Time 733000 1466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47164e+03 2.53726e+04 1.65280e+04 1.93300e+02 2.50274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52713e+04 -2.89492e+03 -1.42601e+05 4.41413e+02 -1.31257e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87256e+04 -7.25316e+04 -4.58187e+04 3.23637e+02 -5.94342e+01 Constr. rmsd 3.57692e-06 DD step 733999 vol min/aver 0.526 load imb.: force 8.4% pme mesh/force 1.041 Step Time 734000 1468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.23596e+03 2.54337e+04 1.63273e+04 2.36566e+02 2.49266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50665e+04 -2.74637e+03 -1.43086e+05 4.22568e+02 -1.31750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82804e+04 -7.34694e+04 -4.58373e+04 3.21184e+02 -2.93870e+02 Constr. rmsd 3.36961e-06 DD step 734999 vol min/aver 0.539 load imb.: force 7.9% pme mesh/force 1.041 Step Time 735000 1470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42594e+03 2.57972e+04 1.65599e+04 1.95286e+02 2.40619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52635e+04 -2.46158e+03 -1.43673e+05 4.61709e+02 -1.31552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91786e+04 -7.23730e+04 -4.55970e+04 3.26134e+02 -1.29316e+02 Constr. rmsd 3.64190e-06 DD step 735999 vol min/aver 0.500 load imb.: force 7.3% pme mesh/force 1.029 Step Time 736000 1472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69100e+03 2.56816e+04 1.64660e+04 1.53281e+02 2.51387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48291e+04 -2.99673e+03 -1.42844e+05 4.48855e+02 -1.30715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94342e+04 -7.12811e+04 -4.55652e+04 3.27542e+02 -4.30963e+02 Constr. rmsd 3.58794e-06 DD step 736999 vol min/aver 0.522 load imb.: force 6.0% pme mesh/force 1.062 Step Time 737000 1474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56622e+03 2.53158e+04 1.62094e+04 1.54832e+02 2.45563e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48697e+04 -2.26589e+03 -1.43980e+05 4.52788e+02 -1.31960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90733e+04 -7.28871e+04 -4.56364e+04 3.25553e+02 4.21461e+02 Constr. rmsd 3.59866e-06 DD step 737999 vol min/aver 0.496 load imb.: force 6.1% pme mesh/force 1.054 Step Time 738000 1476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52196e+03 2.57051e+04 1.64051e+04 1.44807e+02 2.45847e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50720e+04 -2.47846e+03 -1.43613e+05 4.53848e+02 -1.31474e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87748e+04 -7.26990e+04 -4.55191e+04 3.23909e+02 1.82046e+02 Constr. rmsd 3.56371e-06 DD step 738999 vol min/aver 0.486 load imb.: force 6.3% pme mesh/force 1.040 Step Time 739000 1478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57536e+03 2.53801e+04 1.62354e+04 1.91640e+02 2.44169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49803e+04 -3.07512e+03 -1.43334e+05 4.42070e+02 -1.32124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81113e+04 -7.40123e+04 -4.55484e+04 3.20252e+02 -2.21768e+02 Constr. rmsd 3.44339e-06 DD step 739999 vol min/aver 0.499 load imb.: force 8.3% pme mesh/force 1.042 Step Time 740000 1480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33360e+03 2.52863e+04 1.63138e+04 1.78338e+02 2.56844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45827e+04 -2.28586e+03 -1.44617e+05 4.51780e+02 -1.32353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.69900e+04 -7.53633e+04 -4.54591e+04 3.14073e+02 3.31750e+02 Constr. rmsd 3.39968e-06 DD step 740999 vol min/aver 0.512 load imb.: force 5.7% pme mesh/force 1.050 Step Time 741000 1482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36975e+03 2.53267e+04 1.63855e+04 1.50738e+02 2.56385e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46482e+04 -3.16105e+03 -1.43585e+05 4.57373e+02 -1.32140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79567e+04 -7.41832e+04 -4.52644e+04 3.19400e+02 -1.16788e+02 Constr. rmsd 3.43220e-06 DD step 741999 vol min/aver 0.496 load imb.: force 5.3% pme mesh/force 1.056 Step Time 742000 1484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38658e+03 2.52124e+04 1.63718e+04 1.93998e+02 2.46334e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51094e+04 -2.79412e+03 -1.43776e+05 4.33715e+02 -1.32618e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87562e+04 -7.38618e+04 -4.53298e+04 3.23806e+02 -6.80925e+01 Constr. rmsd 3.55405e-06 DD step 742999 vol min/aver 0.484 load imb.: force 8.9% pme mesh/force 1.027 Step Time 743000 1486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56387e+03 2.60642e+04 1.65562e+04 2.13133e+02 2.47213e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54017e+04 -2.80317e+03 -1.43239e+05 4.00841e+02 -1.31174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93769e+04 -7.17968e+04 -4.51837e+04 3.27227e+02 -2.53680e+02 Constr. rmsd 3.43507e-06 DD step 743999 vol min/aver 0.502 load imb.: force 6.4% pme mesh/force 1.055 Step Time 744000 1488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65434e+03 2.53208e+04 1.62956e+04 2.07261e+02 2.51382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49207e+04 -2.66974e+03 -1.43713e+05 4.26682e+02 -1.31885e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88232e+04 -7.30617e+04 -4.51715e+04 3.24175e+02 -2.25541e+02 Constr. rmsd 3.54502e-06 DD step 744999 vol min/aver 0.514 load imb.: force 6.2% pme mesh/force 1.063 Step Time 745000 1490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63938e+03 2.59501e+04 1.63542e+04 1.76129e+02 2.47979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50501e+04 -2.61314e+03 -1.43976e+05 4.33070e+02 -1.31607e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83089e+04 -7.32981e+04 -4.53034e+04 3.21341e+02 1.27130e+02 Constr. rmsd 3.36771e-06 DD step 745999 vol min/aver 0.474 load imb.: force 5.9% pme mesh/force 1.064 Step Time 746000 1492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51581e+03 2.54568e+04 1.62236e+04 1.69477e+02 2.53894e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51767e+04 -1.93417e+03 -1.44290e+05 4.39598e+02 -1.32057e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85317e+04 -7.35252e+04 -4.51649e+04 3.22569e+02 3.00413e+02 Constr. rmsd 3.51883e-06 DD step 746999 vol min/aver 0.514 load imb.: force 7.9% pme mesh/force 1.043 Step Time 747000 1494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55992e+03 2.55969e+04 1.64390e+04 1.42748e+02 2.55614e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48448e+04 -3.00105e+03 -1.43761e+05 4.58122e+02 -1.31854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85123e+04 -7.33422e+04 -4.51511e+04 3.22462e+02 -1.14383e+02 Constr. rmsd 3.37079e-06 DD step 747999 vol min/aver 0.509 load imb.: force 7.4% pme mesh/force 1.026 Step Time 748000 1496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52863e+03 2.58287e+04 1.62625e+04 1.70882e+02 2.42900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52372e+04 -1.90055e+03 -1.44520e+05 4.69497e+02 -1.31968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85361e+04 -7.34323e+04 -4.51687e+04 3.22593e+02 5.36532e+02 Constr. rmsd 3.33812e-06 DD step 748999 vol min/aver 0.489 load imb.: force 7.8% pme mesh/force 1.028 Step Time 749000 1498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43782e+03 2.52118e+04 1.63036e+04 1.77955e+02 2.55227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46878e+04 -2.22446e+03 -1.44657e+05 4.48293e+02 -1.32438e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87608e+04 -7.36770e+04 -4.51799e+04 3.23832e+02 4.49715e+02 Constr. rmsd 3.50717e-06 DD step 749999 vol min/aver 0.521 load imb.: force 7.9% pme mesh/force 1.045 Step Time 750000 1500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42706e+03 2.51080e+04 1.64483e+04 1.94182e+02 2.55816e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50535e+04 -2.70392e+03 -1.43440e+05 4.44786e+02 -1.32017e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84458e+04 -7.35712e+04 -4.52716e+04 3.22096e+02 -4.39485e+00 Constr. rmsd 3.40547e-06 DD step 750999 vol min/aver 0.464 load imb.: force 7.2% pme mesh/force 1.057 Step Time 751000 1502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33055e+03 2.55292e+04 1.64467e+04 1.62372e+02 2.45441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52964e+04 -2.67490e+03 -1.43483e+05 4.55153e+02 -1.32076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82460e+04 -7.38300e+04 -4.52611e+04 3.20994e+02 -1.39324e+01 Constr. rmsd 3.61943e-06 DD step 751999 vol min/aver 0.453 load imb.: force 6.3% pme mesh/force 1.051 Step Time 752000 1504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57289e+03 2.50860e+04 1.64324e+04 1.89927e+02 2.48848e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51272e+04 -2.28745e+03 -1.43433e+05 4.66198e+02 -1.31612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79928e+04 -7.36191e+04 -4.52139e+04 3.19599e+02 3.12684e+02 Constr. rmsd 3.41245e-06 DD step 752999 vol min/aver 0.481 load imb.: force 5.7% pme mesh/force 1.053 Step Time 753000 1506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62156e+03 2.52692e+04 1.64537e+04 1.77805e+02 2.41860e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53552e+04 -2.99974e+03 -1.42945e+05 4.36021e+02 -1.31923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85392e+04 -7.33837e+04 -4.52064e+04 3.22610e+02 -4.83372e+02 Constr. rmsd 3.47887e-06 DD step 753999 vol min/aver 0.486 load imb.: force 5.5% pme mesh/force 1.061 Step Time 754000 1508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65034e+03 2.55537e+04 1.64028e+04 2.07547e+02 2.50287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50116e+04 -2.52862e+03 -1.42950e+05 4.35028e+02 -1.30738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86684e+04 -7.20697e+04 -4.51105e+04 3.23322e+02 3.24420e+02 Constr. rmsd 3.54585e-06 DD step 754999 vol min/aver 0.506 load imb.: force 7.7% pme mesh/force 1.049 Step Time 755000 1510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55769e+03 2.51324e+04 1.65606e+04 1.76469e+02 2.55354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49531e+04 -2.33147e+03 -1.43872e+05 4.52404e+02 -1.31723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86970e+04 -7.30262e+04 -4.48460e+04 3.23480e+02 1.06445e+02 Constr. rmsd 3.38646e-06 DD step 755999 vol min/aver 0.505 load imb.: force 7.4% pme mesh/force 1.073 Step Time 756000 1512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58211e+03 2.54556e+04 1.65160e+04 1.77388e+02 2.48528e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49981e+04 -2.80169e+03 -1.42937e+05 4.73184e+02 -1.31047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82164e+04 -7.28305e+04 -4.49575e+04 3.20831e+02 -3.18899e+02 Constr. rmsd 3.46840e-06 DD step 756999 vol min/aver 0.550 load imb.: force 6.2% pme mesh/force 1.045 Step Time 757000 1514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48027e+03 2.59000e+04 1.65225e+04 1.76273e+02 2.43959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54803e+04 -2.51060e+03 -1.42745e+05 4.58014e+02 -1.30759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93653e+04 -7.13936e+04 -4.49434e+04 3.27163e+02 -1.24038e+01 Constr. rmsd 3.49960e-06 DD step 757999 vol min/aver 0.560 load imb.: force 6.3% pme mesh/force 1.052 Step Time 758000 1516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39533e+03 2.54256e+04 1.64115e+04 2.19113e+02 2.50419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50001e+04 -2.36684e+03 -1.44032e+05 4.55206e+02 -1.31988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91448e+04 -7.28431e+04 -4.50668e+04 3.25948e+02 -1.95176e+02 Constr. rmsd 3.57682e-06 DD step 758999 vol min/aver 0.565 load imb.: force 9.0% pme mesh/force 1.036 Step Time 759000 1518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50106e+03 2.56752e+04 1.65012e+04 2.21728e+02 2.54767e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48838e+04 -2.62792e+03 -1.43057e+05 4.64704e+02 -1.30657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90125e+04 -7.16449e+04 -4.50358e+04 3.25219e+02 -2.60092e+01 Constr. rmsd 3.66787e-06 DD step 759999 vol min/aver 0.536 load imb.: force 6.3% pme mesh/force 1.047 Step Time 760000 1520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55241e+03 2.57884e+04 1.64692e+04 1.84622e+02 2.42354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49401e+04 -2.14296e+03 -1.44253e+05 4.53382e+02 -1.31464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88464e+04 -7.26180e+04 -4.48628e+04 3.24303e+02 -1.61830e+02 Constr. rmsd 3.32817e-06 DD step 760999 vol min/aver 0.498 load imb.: force 10.1% pme mesh/force 1.039 Step Time 761000 1522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37332e+03 2.52928e+04 1.66242e+04 1.78111e+02 2.48397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51056e+04 -2.00463e+03 -1.43813e+05 4.43399e+02 -1.31528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78861e+04 -7.36415e+04 -4.48801e+04 3.19011e+02 2.90165e+02 Constr. rmsd 3.59983e-06 DD step 761999 vol min/aver 0.506 load imb.: force 7.8% pme mesh/force 1.043 Step Time 762000 1524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50753e+03 2.55627e+04 1.67781e+04 1.57991e+02 2.55830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49557e+04 -2.39323e+03 -1.44141e+05 4.68486e+02 -1.31456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86586e+04 -7.27979e+04 -4.47728e+04 3.23268e+02 1.89881e+02 Constr. rmsd 3.52376e-06 DD step 762999 vol min/aver 0.539 load imb.: force 6.1% pme mesh/force 1.063 Step Time 763000 1526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43090e+03 2.54139e+04 1.65409e+04 2.04526e+02 2.43210e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49254e+04 -2.68139e+03 -1.43105e+05 4.71009e+02 -1.31218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89376e+04 -7.22808e+04 -4.47568e+04 3.24806e+02 5.12146e+01 Constr. rmsd 3.46638e-06 DD step 763999 vol min/aver 0.524 load imb.: force 7.2% pme mesh/force 1.048 Step Time 764000 1528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37061e+03 2.54806e+04 1.64995e+04 1.39981e+02 2.52526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47795e+04 -2.72524e+03 -1.43696e+05 4.42797e+02 -1.31742e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85531e+04 -7.31892e+04 -4.45791e+04 3.22687e+02 2.05607e+02 Constr. rmsd 3.45962e-06 DD step 764999 vol min/aver 0.490 load imb.: force 6.7% pme mesh/force 1.053 Step Time 765000 1530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47969e+03 2.54889e+04 1.66097e+04 2.14400e+02 2.44362e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47111e+04 -3.26554e+03 -1.42842e+05 4.69023e+02 -1.31113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92413e+04 -7.18718e+04 -4.45330e+04 3.26480e+02 1.22350e+02 Constr. rmsd 3.77050e-06 DD step 765999 vol min/aver 0.487 load imb.: force 8.8% pme mesh/force 1.036 Step Time 766000 1532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54483e+03 2.53955e+04 1.65643e+04 1.70779e+02 2.52694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53466e+04 -2.08984e+03 -1.44387e+05 4.66975e+02 -1.32154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90396e+04 -7.31143e+04 -4.43730e+04 3.25368e+02 2.72442e+02 Constr. rmsd 3.42405e-06 DD step 766999 vol min/aver 0.485 load imb.: force 5.6% pme mesh/force 1.054 Step Time 767000 1534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48260e+03 2.55423e+04 1.64955e+04 1.64424e+02 2.51884e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49292e+04 -2.81273e+03 -1.44388e+05 4.73198e+02 -1.32453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94976e+04 -7.29552e+04 -4.44377e+04 3.27892e+02 2.36744e+02 Constr. rmsd 3.47622e-06 DD step 767999 vol min/aver 0.510 load imb.: force 6.0% pme mesh/force 1.050 Step Time 768000 1536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29687e+03 2.58784e+04 1.64812e+04 1.84273e+02 2.39849e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49836e+04 -3.03185e+03 -1.43593e+05 4.38449e+02 -1.31931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90778e+04 -7.28528e+04 -4.44551e+04 3.25578e+02 -2.45494e+02 Constr. rmsd 3.38039e-06 DD step 768999 vol min/aver 0.520 load imb.: force 7.8% pme mesh/force 1.024 Step Time 769000 1538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40038e+03 2.56246e+04 1.64153e+04 2.06341e+02 2.40836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48885e+04 -2.35268e+03 -1.44259e+05 4.56988e+02 -1.31988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89679e+04 -7.30200e+04 -4.42062e+04 3.24973e+02 8.24127e+01 Constr. rmsd 3.55766e-06 DD step 769999 vol min/aver 0.527 load imb.: force 9.2% pme mesh/force 1.046 Step Time 770000 1540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55401e+03 2.57032e+04 1.65258e+04 1.96723e+02 2.57430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48251e+04 -2.09415e+03 -1.44247e+05 4.39269e+02 -1.31173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88912e+04 -7.22818e+04 -4.42701e+04 3.24550e+02 6.67726e+00 Constr. rmsd 3.51994e-06 DD step 770999 vol min/aver 0.500 load imb.: force 8.4% pme mesh/force 1.043 Step Time 771000 1542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53801e+03 2.59695e+04 1.65463e+04 1.90808e+02 2.54910e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49208e+04 -2.58160e+03 -1.43226e+05 4.85622e+02 -1.30450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90569e+04 -7.13926e+04 -4.42532e+04 3.25463e+02 9.85358e+01 Constr. rmsd 3.48323e-06 DD step 771999 vol min/aver 0.529 load imb.: force 7.0% pme mesh/force 1.045 Step Time 772000 1544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50462e+03 2.58209e+04 1.63882e+04 1.86077e+02 2.53182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47707e+04 -2.77117e+03 -1.42883e+05 4.94322e+02 -1.30499e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87848e+04 -7.17140e+04 -4.43027e+04 3.23964e+02 4.20077e+01 Constr. rmsd 3.44810e-06 DD step 772999 vol min/aver 0.519 load imb.: force 5.0% pme mesh/force 1.046 Step Time 773000 1546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61884e+03 2.58160e+04 1.63983e+04 1.87066e+02 2.50975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46669e+04 -3.20792e+03 -1.43250e+05 4.80968e+02 -1.31114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92983e+04 -7.18158e+04 -4.42537e+04 3.26794e+02 -2.27657e+02 Constr. rmsd 3.58635e-06 DD step 773999 vol min/aver 0.506 load imb.: force 6.1% pme mesh/force 1.050 Step Time 774000 1548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64982e+03 2.55474e+04 1.62937e+04 1.49995e+02 2.52346e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49121e+04 -2.82387e+03 -1.43119e+05 4.47084e+02 -1.31243e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91660e+04 -7.20771e+04 -4.41523e+04 3.26064e+02 1.56270e+01 Constr. rmsd 3.60225e-06 DD step 774999 vol min/aver 0.483 load imb.: force 5.1% pme mesh/force 1.044 Step Time 775000 1550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53473e+03 2.54371e+04 1.63015e+04 2.01594e+02 2.51455e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50589e+04 -2.53078e+03 -1.42948e+05 4.34637e+02 -1.31114e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.98065e+04 -7.13075e+04 -4.44659e+04 3.29595e+02 6.75470e+01 Constr. rmsd 3.63669e-06 DD step 775999 vol min/aver 0.479 load imb.: force 7.1% pme mesh/force 1.040 Step Time 776000 1552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55577e+03 2.58007e+04 1.64752e+04 2.13966e+02 2.53364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49233e+04 -2.13678e+03 -1.43450e+05 4.43992e+02 -1.30487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91625e+04 -7.13247e+04 -4.42126e+04 3.26045e+02 7.18862e-01 Constr. rmsd 3.49465e-06 DD step 776999 vol min/aver 0.469 load imb.: force 7.0% pme mesh/force 1.055 Step Time 777000 1554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41920e+03 2.51852e+04 1.63390e+04 1.41429e+02 2.47424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45207e+04 -2.24857e+03 -1.43457e+05 4.51365e+02 -1.31216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86879e+04 -7.25284e+04 -4.42090e+04 3.23430e+02 -2.07097e+02 Constr. rmsd 3.64964e-06 DD step 777999 vol min/aver 0.473 load imb.: force 9.5% pme mesh/force 1.046 Step Time 778000 1556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37149e+03 2.55084e+04 1.63697e+04 1.71715e+02 2.49763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48341e+04 -2.58149e+03 -1.43653e+05 4.58724e+02 -1.31691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87271e+04 -7.29641e+04 -4.41028e+04 3.23646e+02 -8.67969e+01 Constr. rmsd 3.47718e-06 DD step 778999 vol min/aver 0.486 load imb.: force 8.6% pme mesh/force 1.029 Step Time 779000 1558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52313e+03 2.51969e+04 1.63777e+04 2.16236e+02 2.57728e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46049e+04 -2.54024e+03 -1.43349e+05 4.32629e+02 -1.31170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81162e+04 -7.30540e+04 -4.40147e+04 3.20279e+02 2.63941e+02 Constr. rmsd 3.48236e-06 DD step 779999 vol min/aver 0.493 load imb.: force 8.2% pme mesh/force 1.048 Step Time 780000 1560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57395e+03 2.48735e+04 1.66735e+04 2.14680e+02 2.46700e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52287e+04 -3.19224e+03 -1.42310e+05 4.59601e+02 -1.31469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88063e+04 -7.26625e+04 -4.40300e+04 3.24082e+02 -4.46375e+02 Constr. rmsd 3.51164e-06 DD step 780999 vol min/aver 0.438 load imb.: force 6.9% pme mesh/force 1.057 Step Time 781000 1562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42223e+03 2.54144e+04 1.65393e+04 2.02349e+02 2.54995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52502e+04 -2.43735e+03 -1.43684e+05 4.47959e+02 -1.31795e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81733e+04 -7.36221e+04 -4.38869e+04 3.20594e+02 5.22675e+02 Constr. rmsd 3.53609e-06 DD step 781999 vol min/aver 0.435 load imb.: force 8.7% pme mesh/force 1.034 Step Time 782000 1564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47344e+03 2.54471e+04 1.64696e+04 1.67773e+02 2.52864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56387e+04 -2.50163e+03 -1.43331e+05 4.61731e+02 -1.31923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81914e+04 -7.37314e+04 -4.37963e+04 3.20693e+02 1.15851e+02 Constr. rmsd 3.51724e-06 DD step 782999 vol min/aver 0.450 load imb.: force 6.0% pme mesh/force 1.025 Step Time 783000 1566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32994e+03 2.55187e+04 1.63414e+04 1.81938e+02 2.45962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49473e+04 -2.15333e+03 -1.44770e+05 4.65543e+02 -1.32573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83721e+04 -7.42012e+04 -4.37083e+04 3.21689e+02 2.37096e+02 Constr. rmsd 3.50692e-06 DD step 783999 vol min/aver 0.496 load imb.: force 5.3% pme mesh/force 1.051 Step Time 784000 1568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52647e+03 2.55067e+04 1.64153e+04 1.58240e+02 2.49620e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49701e+04 -3.10127e+03 -1.43378e+05 4.55195e+02 -1.31891e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82164e+04 -7.36746e+04 -4.37273e+04 3.20831e+02 8.26946e+01 Constr. rmsd 3.37308e-06 DD step 784999 vol min/aver 0.522 load imb.: force 10.1% pme mesh/force 1.021 Step Time 785000 1570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41957e+03 2.50573e+04 1.65405e+04 1.50688e+02 2.40509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47730e+04 -2.53104e+03 -1.44657e+05 4.66205e+02 -1.32922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.75703e+04 -7.53519e+04 -4.37601e+04 3.17270e+02 -3.29623e+02 Constr. rmsd 3.45153e-06 DD step 785999 vol min/aver 0.491 load imb.: force 7.6% pme mesh/force 1.036 Step Time 786000 1572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61202e+03 2.50534e+04 1.64624e+04 2.17558e+02 2.48104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47692e+04 -2.35357e+03 -1.44850e+05 4.50708e+02 -1.32696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78642e+04 -7.48316e+04 -4.37902e+04 3.18891e+02 -2.14780e+02 Constr. rmsd 3.46779e-06 DD step 786999 vol min/aver 0.506 load imb.: force 9.2% pme mesh/force 1.037 Step Time 787000 1574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38485e+03 2.59765e+04 1.66277e+04 1.93894e+02 2.41353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48921e+04 -3.29785e+03 -1.42942e+05 5.09674e+02 -1.31026e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86038e+04 -7.24224e+04 -4.39486e+04 3.22966e+02 -1.79889e+02 Constr. rmsd 3.48401e-06 DD step 787999 vol min/aver 0.542 load imb.: force 7.5% pme mesh/force 1.046 Step Time 788000 1576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48993e+03 2.56014e+04 1.63365e+04 1.79050e+02 2.52702e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45992e+04 -1.69824e+03 -1.44375e+05 4.22350e+02 -1.31116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86170e+04 -7.24987e+04 -4.38835e+04 3.23039e+02 3.98777e+01 Constr. rmsd 3.47526e-06 DD step 788999 vol min/aver 0.546 load imb.: force 6.0% pme mesh/force 1.062 Step Time 789000 1578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64572e+03 2.54865e+04 1.63455e+04 1.62886e+02 2.42015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49624e+04 -2.84046e+03 -1.42823e+05 4.63081e+02 -1.31102e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83335e+04 -7.27689e+04 -4.39064e+04 3.21477e+02 -3.28006e+02 Constr. rmsd 3.45647e-06 DD step 789999 vol min/aver 0.472 load imb.: force 8.0% pme mesh/force 1.047 Step Time 790000 1580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50615e+03 2.51129e+04 1.63868e+04 1.83011e+02 2.39287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51480e+04 -2.50223e+03 -1.42916e+05 4.65415e+02 -1.31519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93036e+04 -7.22157e+04 -4.39161e+04 3.26823e+02 -9.80872e+01 Constr. rmsd 3.55454e-06 DD step 790999 vol min/aver 0.483 load imb.: force 7.5% pme mesh/force 1.049 Step Time 791000 1582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44720e+03 2.56155e+04 1.65329e+04 2.12859e+02 2.57935e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53872e+04 -2.41523e+03 -1.42575e+05 4.79314e+02 -1.30510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89064e+04 -7.16035e+04 -4.37412e+04 3.24634e+02 -5.00909e+01 Constr. rmsd 3.48492e-06 DD step 791999 vol min/aver 0.521 load imb.: force 6.1% pme mesh/force 1.031 Step Time 792000 1584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64254e+03 2.53063e+04 1.65106e+04 2.08904e+02 2.49279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51522e+04 -2.43042e+03 -1.43555e+05 4.81337e+02 -1.31495e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86448e+04 -7.28505e+04 -4.37285e+04 3.23192e+02 1.39054e+01 Constr. rmsd 3.49718e-06 DD step 792999 vol min/aver 0.507 load imb.: force 6.9% pme mesh/force 1.053 Step Time 793000 1586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49943e+03 2.56463e+04 1.64107e+04 1.63988e+02 2.52014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50089e+04 -2.83492e+03 -1.43683e+05 4.47539e+02 -1.31839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88047e+04 -7.30343e+04 -4.34953e+04 3.24074e+02 -2.56486e+02 Constr. rmsd 3.51265e-06 DD step 793999 vol min/aver 0.511 load imb.: force 5.5% pme mesh/force 1.039 Step Time 794000 1588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55321e+03 2.55453e+04 1.65120e+04 2.12723e+02 2.53016e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47852e+04 -2.08582e+03 -1.44840e+05 4.54130e+02 -1.31904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91883e+04 -7.27154e+04 -4.32085e+04 3.26188e+02 2.34329e+02 Constr. rmsd 3.64323e-06 DD step 794999 vol min/aver 0.474 load imb.: force 7.4% pme mesh/force 1.053 Step Time 795000 1590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48402e+03 2.49995e+04 1.65029e+04 1.64184e+02 2.50737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51286e+04 -2.53537e+03 -1.43557e+05 4.53759e+02 -1.32109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84114e+04 -7.36980e+04 -4.32362e+04 3.21906e+02 1.60964e+01 Constr. rmsd 3.50372e-06 DD step 795999 vol min/aver 0.493 load imb.: force 7.6% pme mesh/force 1.026 Step Time 796000 1592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34018e+03 2.54585e+04 1.65806e+04 1.59112e+02 2.51674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50061e+04 -2.53480e+03 -1.43499e+05 4.84048e+02 -1.31501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93216e+04 -7.21791e+04 -4.31743e+04 3.26922e+02 1.00104e+02 Constr. rmsd 3.59542e-06 DD step 796999 vol min/aver 0.504 load imb.: force 8.3% pme mesh/force 1.054 Step Time 797000 1594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60861e+03 2.58064e+04 1.65807e+04 1.88434e+02 2.49147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50788e+04 -2.90314e+03 -1.43268e+05 4.65857e+02 -1.31109e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83336e+04 -7.27751e+04 -4.34112e+04 3.21477e+02 -2.94307e+02 Constr. rmsd 3.65191e-06 DD step 797999 vol min/aver 0.511 load imb.: force 6.8% pme mesh/force 1.035 Step Time 798000 1596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38309e+03 2.56978e+04 1.65282e+04 1.61867e+02 2.43053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52238e+04 -2.72385e+03 -1.42822e+05 4.62956e+02 -1.31106e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80996e+04 -7.30060e+04 -4.33457e+04 3.20188e+02 -1.41411e+02 Constr. rmsd 3.50369e-06 DD step 798999 vol min/aver 0.461 load imb.: force 6.7% pme mesh/force 1.035 Step Time 799000 1598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52017e+03 2.53651e+04 1.65221e+04 1.69483e+02 2.51506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51788e+04 -2.77374e+03 -1.42106e+05 4.25411e+02 -1.30541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86219e+04 -7.19188e+04 -4.33606e+04 3.23066e+02 4.08005e+00 Constr. rmsd 3.60306e-06 DD step 799999 vol min/aver 0.487 load imb.: force 6.0% pme mesh/force 1.030 Step Time 800000 1600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45017e+03 2.57872e+04 1.65600e+04 1.87349e+02 2.60027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46923e+04 -2.80316e+03 -1.43020e+05 4.81476e+02 -1.30449e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88190e+04 -7.16299e+04 -4.32987e+04 3.24152e+02 1.77774e+02 Constr. rmsd 3.33663e-06 DD step 800999 vol min/aver 0.510 load imb.: force 6.7% pme mesh/force 1.058 Step Time 801000 1602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57706e+03 2.55430e+04 1.64741e+04 2.06696e+02 2.50235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50968e+04 -3.06109e+03 -1.43341e+05 4.27152e+02 -1.31769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91045e+04 -7.26643e+04 -4.32185e+04 3.25726e+02 -3.07838e+02 Constr. rmsd 3.61547e-06 DD step 801999 vol min/aver 0.503 load imb.: force 5.7% pme mesh/force 1.053 Step Time 802000 1604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33839e+03 2.55152e+04 1.64357e+04 1.60402e+02 2.46248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46901e+04 -2.44341e+03 -1.44829e+05 4.39849e+02 -1.32611e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82409e+04 -7.43697e+04 -4.30543e+04 3.20967e+02 3.75375e+00 Constr. rmsd 3.41589e-06 DD step 802999 vol min/aver 0.494 load imb.: force 6.2% pme mesh/force 1.054 Step Time 803000 1606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41566e+03 2.52334e+04 1.64703e+04 1.82392e+02 2.53058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50059e+04 -1.80543e+03 -1.44895e+05 4.32440e+02 -1.32441e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79809e+04 -7.44603e+04 -4.30758e+04 3.19534e+02 4.30646e+02 Constr. rmsd 3.39025e-06 DD step 803999 vol min/aver 0.528 load imb.: force 10.6% pme mesh/force 1.022 Step Time 804000 1608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59566e+03 2.56972e+04 1.66555e+04 1.80440e+02 2.54834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54556e+04 -3.27806e+03 -1.42087e+05 4.54447e+02 -1.30689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89395e+04 -7.17499e+04 -4.30161e+04 3.24816e+02 -3.64224e+02 Constr. rmsd 3.31312e-06 DD step 804999 vol min/aver 0.516 load imb.: force 6.7% pme mesh/force 1.036 Step Time 805000 1610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62004e+03 2.57653e+04 1.66512e+04 1.54066e+02 2.42493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50696e+04 -3.13712e+03 -1.42476e+05 4.64361e+02 -1.30603e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91586e+04 -7.14446e+04 -4.30777e+04 3.26024e+02 -6.48526e+02 Constr. rmsd 3.54721e-06 DD step 805999 vol min/aver 0.491 load imb.: force 7.8% pme mesh/force 1.038 Step Time 806000 1612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49273e+03 2.56187e+04 1.66659e+04 2.04209e+02 2.51810e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50166e+04 -2.79847e+03 -1.43088e+05 4.95146e+02 -1.30908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93446e+04 -7.15637e+04 -4.30257e+04 3.27049e+02 3.79830e+01 Constr. rmsd 3.47084e-06 DD step 806999 vol min/aver 0.506 load imb.: force 6.3% pme mesh/force 1.036 Step Time 807000 1614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42904e+03 2.54895e+04 1.66030e+04 2.02226e+02 2.52382e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48497e+04 -1.75787e+03 -1.44420e+05 4.68113e+02 -1.31312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87763e+04 -7.25359e+04 -4.29548e+04 3.23917e+02 1.59187e+02 Constr. rmsd 3.36184e-06 DD step 807999 vol min/aver 0.479 load imb.: force 8.3% pme mesh/force 1.055 Step Time 808000 1616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57749e+03 2.52913e+04 1.66486e+04 1.51894e+02 2.58270e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51641e+04 -2.86368e+03 -1.43015e+05 4.19783e+02 -1.31371e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94160e+04 -7.19546e+04 -4.28554e+04 3.27442e+02 -7.76555e+01 Constr. rmsd 3.43040e-06 DD step 808999 vol min/aver 0.440 load imb.: force 7.9% pme mesh/force 1.038 Step Time 809000 1618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66431e+03 2.54702e+04 1.64525e+04 2.02658e+02 2.53288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51979e+04 -2.26297e+03 -1.43852e+05 4.44814e+02 -1.31546e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85275e+04 -7.30183e+04 -4.28541e+04 3.22546e+02 3.41538e+02 Constr. rmsd 3.50782e-06 DD step 809999 vol min/aver 0.456 load imb.: force 6.0% pme mesh/force 1.051 Step Time 810000 1620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57522e+03 2.53208e+04 1.65885e+04 1.64983e+02 2.47685e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50256e+04 -1.80834e+03 -1.44148e+05 4.82181e+02 -1.31373e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79156e+04 -7.34577e+04 -4.27691e+04 3.19173e+02 2.07070e+02 Constr. rmsd 3.43830e-06 DD step 810999 vol min/aver 0.480 load imb.: force 4.6% pme mesh/force 1.052 Step Time 811000 1622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44179e+03 2.55293e+04 1.65757e+04 1.77060e+02 2.56043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52635e+04 -2.32236e+03 -1.43955e+05 4.51850e+02 -1.31804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84191e+04 -7.33852e+04 -4.27892e+04 3.21948e+02 1.76844e+02 Constr. rmsd 3.42617e-06 DD step 811999 vol min/aver 0.488 load imb.: force 5.7% pme mesh/force 1.040 Step Time 812000 1624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34733e+03 2.58181e+04 1.65748e+04 1.73294e+02 2.45015e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52517e+04 -2.21426e+03 -1.44563e+05 4.56534e+02 -1.32209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91517e+04 -7.30572e+04 -4.27034e+04 3.25986e+02 2.57328e+02 Constr. rmsd 3.63880e-06 DD step 812999 vol min/aver 0.461 load imb.: force 9.2% pme mesh/force 1.030 Step Time 813000 1626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45809e+03 2.54899e+04 1.67153e+04 1.68151e+02 2.54352e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48078e+04 -2.47490e+03 -1.43539e+05 4.49189e+02 -1.30997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82202e+04 -7.27770e+04 -4.28754e+04 3.20852e+02 -2.55091e+02 Constr. rmsd 3.63495e-06 DD step 813999 vol min/aver 0.455 load imb.: force 7.8% pme mesh/force 1.066 Step Time 814000 1628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58381e+03 2.51392e+04 1.66301e+04 1.98462e+02 2.45453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54571e+04 -2.25957e+03 -1.44131e+05 4.51366e+02 -1.32390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82829e+04 -7.41073e+04 -4.28038e+04 3.21198e+02 5.37623e+01 Constr. rmsd 3.55099e-06 DD step 814999 vol min/aver 0.458 load imb.: force 6.0% pme mesh/force 1.048 Step Time 815000 1630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60845e+03 2.51790e+04 1.64369e+04 2.20823e+02 2.46643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50653e+04 -2.57004e+03 -1.44470e+05 4.40510e+02 -1.32753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79716e+04 -7.47813e+04 -4.27057e+04 3.19482e+02 -5.83511e+01 Constr. rmsd 3.41957e-06 DD step 815999 vol min/aver 0.500 load imb.: force 8.1% pme mesh/force 1.066 Step Time 816000 1632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46361e+03 2.55004e+04 1.67077e+04 1.74848e+02 2.46833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52963e+04 -2.79550e+03 -1.43931e+05 4.44017e+02 -1.32264e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87071e+04 -7.35568e+04 -4.27657e+04 3.23536e+02 -5.81187e+01 Constr. rmsd 3.50673e-06 DD step 816999 vol min/aver 0.466 load imb.: force 7.5% pme mesh/force 1.053 Step Time 817000 1634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34793e+03 2.56535e+04 1.65809e+04 1.73641e+02 2.50428e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54147e+04 -3.22895e+03 -1.43337e+05 4.47286e+02 -1.32274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86631e+04 -7.36104e+04 -4.26696e+04 3.23293e+02 -3.37413e+02 Constr. rmsd 3.49036e-06 DD step 817999 vol min/aver 0.492 load imb.: force 9.1% pme mesh/force 1.058 Step Time 818000 1636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61864e+03 2.55861e+04 1.67216e+04 1.86567e+02 2.48350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51543e+04 -2.64009e+03 -1.43195e+05 4.53168e+02 -1.30940e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81638e+04 -7.27760e+04 -4.25450e+04 3.20541e+02 -6.45341e+02 Constr. rmsd 3.45749e-06 DD step 818999 vol min/aver 0.486 load imb.: force 4.9% pme mesh/force 1.069 Step Time 819000 1638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49578e+03 2.56138e+04 1.66091e+04 1.79466e+02 2.56483e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49729e+04 -2.19765e+03 -1.44414e+05 4.87657e+02 -1.31634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83839e+04 -7.32497e+04 -4.24522e+04 3.21755e+02 -7.24200e+01 Constr. rmsd 3.45344e-06 DD step 819999 vol min/aver 0.486 load imb.: force 4.5% pme mesh/force 1.064 Step Time 820000 1640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60874e+03 2.54021e+04 1.67331e+04 1.59087e+02 2.57753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54651e+04 -2.64677e+03 -1.42552e+05 4.52123e+02 -1.30731e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82384e+04 -7.24928e+04 -4.26357e+04 3.20952e+02 -1.20905e+02 Constr. rmsd 3.40226e-06 DD step 820999 vol min/aver 0.500 load imb.: force 7.5% pme mesh/force 1.056 Step Time 821000 1642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51488e+03 2.53971e+04 1.64991e+04 1.62684e+02 2.56031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51762e+04 -2.83978e+03 -1.42747e+05 4.55441e+02 -1.31173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85241e+04 -7.26493e+04 -4.26963e+04 3.22527e+02 7.70937e+01 Constr. rmsd 3.45662e-06 DD step 821999 vol min/aver 0.478 load imb.: force 5.1% pme mesh/force 1.056 Step Time 822000 1644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36358e+03 2.57418e+04 1.65684e+04 1.97656e+02 2.50011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51144e+04 -1.91550e+03 -1.43686e+05 4.57120e+02 -1.30888e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90945e+04 -7.17931e+04 -4.26637e+04 3.25671e+02 -2.58015e+01 Constr. rmsd 3.57546e-06 DD step 822999 vol min/aver 0.488 load imb.: force 7.9% pme mesh/force 1.032 Step Time 823000 1646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50910e+03 2.57198e+04 1.65181e+04 1.95614e+02 2.43336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49673e+04 -2.40566e+03 -1.42953e+05 4.33759e+02 -1.30517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87376e+04 -7.17789e+04 -4.26012e+04 3.23704e+02 1.74246e+02 Constr. rmsd 3.54481e-06 DD step 823999 vol min/aver 0.484 load imb.: force 9.6% pme mesh/force 1.058 Step Time 824000 1648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52046e+03 2.50833e+04 1.64680e+04 1.90906e+02 2.53174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53076e+04 -2.89886e+03 -1.43023e+05 4.60078e+02 -1.31975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89063e+04 -7.30687e+04 -4.24962e+04 3.24633e+02 -7.45700e+01 Constr. rmsd 3.53582e-06 DD step 824999 vol min/aver 0.490 load imb.: force 6.4% pme mesh/force 1.049 Step Time 825000 1650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53357e+03 2.51612e+04 1.64580e+04 1.99215e+02 2.55348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53619e+04 -2.34693e+03 -1.43663e+05 4.94144e+02 -1.31973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91912e+04 -7.27813e+04 -4.22791e+04 3.26204e+02 2.44633e+01 Constr. rmsd 3.56099e-06 DD step 825999 vol min/aver 0.479 load imb.: force 7.2% pme mesh/force 1.057 Step Time 826000 1652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63181e+03 2.54702e+04 1.65896e+04 1.72845e+02 2.48067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49577e+04 -2.27882e+03 -1.43268e+05 4.65872e+02 -1.30694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89632e+04 -7.17305e+04 -4.23639e+04 3.24947e+02 -2.47186e+02 Constr. rmsd 3.55803e-06 DD step 826999 vol min/aver 0.503 load imb.: force 5.3% pme mesh/force 1.064 Step Time 827000 1654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41440e+03 2.52910e+04 1.66265e+04 1.54242e+02 2.44749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52541e+04 -2.27040e+03 -1.43937e+05 4.60001e+02 -1.32068e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87599e+04 -7.33079e+04 -4.23603e+04 3.23827e+02 6.92477e+01 Constr. rmsd 3.48283e-06 DD step 827999 vol min/aver 0.488 load imb.: force 6.4% pme mesh/force 1.036 Step Time 828000 1656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35676e+03 2.54231e+04 1.63283e+04 1.94662e+02 2.43859e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48885e+04 -2.07395e+03 -1.44294e+05 4.71992e+02 -1.32043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79891e+04 -7.40537e+04 -4.22236e+04 3.19578e+02 -4.52429e+02 Constr. rmsd 3.51863e-06 DD step 828999 vol min/aver 0.437 load imb.: force 6.8% pme mesh/force 1.065 Step Time 829000 1658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62059e+03 2.53451e+04 1.65185e+04 1.74482e+02 2.49052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50278e+04 -1.80034e+03 -1.44534e+05 5.03064e+02 -1.31710e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84887e+04 -7.32213e+04 -4.22530e+04 3.22332e+02 -6.02585e+01 Constr. rmsd 3.59798e-06 DD step 829999 vol min/aver 0.446 load imb.: force 6.3% pme mesh/force 1.063 Step Time 830000 1660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60035e+03 2.58195e+04 1.65265e+04 1.91343e+02 2.47217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50163e+04 -2.01465e+03 -1.43824e+05 4.41463e+02 -1.30803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87791e+04 -7.20243e+04 -4.22395e+04 3.23932e+02 -3.44879e+01 Constr. rmsd 3.46251e-06 DD step 830999 vol min/aver 0.474 load imb.: force 6.9% pme mesh/force 1.034 Step Time 831000 1662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46582e+03 2.53523e+04 1.65256e+04 1.78758e+02 2.49418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52123e+04 -3.29599e+03 -1.42371e+05 4.73235e+02 -1.31390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92254e+04 -7.21644e+04 -4.23092e+04 3.26392e+02 -4.00765e+02 Constr. rmsd 3.51166e-06 DD step 831999 vol min/aver 0.478 load imb.: force 6.0% pme mesh/force 1.069 Step Time 832000 1664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56344e+03 2.55503e+04 1.65534e+04 1.73441e+02 2.47479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51041e+04 -2.47167e+03 -1.43654e+05 4.13353e+02 -1.31501e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.95902e+04 -7.19104e+04 -4.21486e+04 3.28402e+02 -4.93576e+01 Constr. rmsd 3.58442e-06 DD step 832999 vol min/aver 0.493 load imb.: force 6.8% pme mesh/force 1.063 Step Time 833000 1666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69182e+03 2.55818e+04 1.65581e+04 2.00863e+02 2.48195e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51632e+04 -2.62383e+03 -1.43096e+05 4.31337e+02 -1.30937e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91322e+04 -7.18052e+04 -4.20027e+04 3.25878e+02 -4.20988e+02 Constr. rmsd 3.56429e-06 DD step 833999 vol min/aver 0.462 load imb.: force 5.5% pme mesh/force 1.052 Step Time 834000 1668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55780e+03 2.55383e+04 1.63966e+04 1.77695e+02 2.51749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48353e+04 -2.23510e+03 -1.43838e+05 4.41918e+02 -1.31278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93201e+04 -7.19582e+04 -4.20619e+04 3.26914e+02 3.28971e+02 Constr. rmsd 3.39936e-06 DD step 834999 vol min/aver 0.481 load imb.: force 9.1% pme mesh/force 1.026 Step Time 835000 1670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38532e+03 2.55333e+04 1.64098e+04 1.90074e+02 2.44393e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48250e+04 -2.80285e+03 -1.43595e+05 4.33601e+02 -1.31827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82747e+04 -7.35518e+04 -4.19735e+04 3.21153e+02 -3.03978e+02 Constr. rmsd 3.53347e-06 DD step 835999 vol min/aver 0.485 load imb.: force 7.1% pme mesh/force 1.048 Step Time 836000 1672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47625e+03 2.53001e+04 1.65517e+04 2.14908e+02 2.53426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49313e+04 -1.92325e+03 -1.44587e+05 4.38818e+02 -1.31926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82177e+04 -7.37079e+04 -4.18730e+04 3.20839e+02 1.68360e+02 Constr. rmsd 3.32048e-06 DD step 836999 vol min/aver 0.514 load imb.: force 7.3% pme mesh/force 1.048 Step Time 837000 1674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49832e+03 2.53174e+04 1.64333e+04 1.51734e+02 2.48984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50924e+04 -1.92799e+03 -1.44956e+05 4.45832e+02 -1.32640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78271e+04 -7.48134e+04 -4.17960e+04 3.18686e+02 1.29881e+02 Constr. rmsd 3.37964e-06 DD step 837999 vol min/aver 0.499 load imb.: force 7.7% pme mesh/force 1.061 Step Time 838000 1676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60860e+03 2.49915e+04 1.66138e+04 1.90590e+02 2.44511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49102e+04 -1.99820e+03 -1.44374e+05 4.74128e+02 -1.31958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79716e+04 -7.39867e+04 -4.18626e+04 3.19482e+02 4.42125e+01 Constr. rmsd 3.58805e-06 DD step 838999 vol min/aver 0.471 load imb.: force 6.8% pme mesh/force 1.039 Step Time 839000 1678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55896e+03 2.54837e+04 1.64147e+04 1.97282e+02 2.51833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49921e+04 -2.18594e+03 -1.43801e+05 4.64656e+02 -1.31342e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81726e+04 -7.31692e+04 -4.18546e+04 3.20590e+02 1.19496e+02 Constr. rmsd 3.42905e-06 DD step 839999 vol min/aver 0.537 load imb.: force 8.1% pme mesh/force 1.038 Step Time 840000 1680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64097e+03 2.57346e+04 1.65404e+04 1.89242e+02 2.55560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50440e+04 -2.35352e+03 -1.43887e+05 4.47545e+02 -1.31177e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88814e+04 -7.22951e+04 -4.19302e+04 3.24496e+02 -1.54302e+02 Constr. rmsd 3.51426e-06 DD step 840999 vol min/aver 0.526 load imb.: force 9.0% pme mesh/force 1.061 Step Time 841000 1682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37295e+03 2.56519e+04 1.62895e+04 1.56914e+02 2.45951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47299e+04 -2.63015e+03 -1.42757e+05 4.48447e+02 -1.30737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87302e+04 -7.20072e+04 -4.20464e+04 3.23663e+02 1.90500e+02 Constr. rmsd 3.62672e-06 DD step 841999 vol min/aver 0.498 load imb.: force 4.9% pme mesh/force 1.061 Step Time 842000 1684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45356e+03 2.53522e+04 1.65480e+04 2.26299e+02 2.50258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52521e+04 -2.84446e+03 -1.42991e+05 4.55876e+02 -1.31549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90308e+04 -7.25182e+04 -4.18291e+04 3.25319e+02 -3.55865e+02 Constr. rmsd 3.67681e-06 DD step 842999 vol min/aver 0.501 load imb.: force 9.2% pme mesh/force 1.047 Step Time 843000 1686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43978e+03 2.54142e+04 1.64604e+04 2.01754e+02 2.48602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50489e+04 -1.79360e+03 -1.44525e+05 4.46578e+02 -1.31919e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81617e+04 -7.37572e+04 -4.17479e+04 3.20530e+02 -5.29902e+01 Constr. rmsd 3.55481e-06 DD step 843999 vol min/aver 0.522 load imb.: force 10.7% pme mesh/force 1.020 Step Time 844000 1688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47598e+03 2.55071e+04 1.64818e+04 1.69572e+02 2.46144e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50696e+04 -2.37546e+03 -1.43800e+05 4.52631e+02 -1.31697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79611e+04 -7.37359e+04 -4.17902e+04 3.19424e+02 1.48383e+01 Constr. rmsd 3.50187e-06 DD step 844999 vol min/aver 0.500 load imb.: force 7.6% pme mesh/force 1.038 Step Time 845000 1690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47292e+03 2.51576e+04 1.66070e+04 1.85206e+02 2.43904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50506e+04 -2.20347e+03 -1.44232e+05 4.67114e+02 -1.32157e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86351e+04 -7.35219e+04 -4.16171e+04 3.23139e+02 -2.75406e+02 Constr. rmsd 3.58788e-06 DD step 845999 vol min/aver 0.480 load imb.: force 8.7% pme mesh/force 1.027 Step Time 846000 1692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55063e+03 2.53752e+04 1.64970e+04 1.91706e+02 2.41795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51438e+04 -2.68202e+03 -1.43280e+05 4.48880e+02 -1.31625e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.75273e+04 -7.40974e+04 -4.16555e+04 3.17034e+02 -7.91005e+02 Constr. rmsd 3.39627e-06 DD step 846999 vol min/aver 0.521 load imb.: force 8.0% pme mesh/force 1.057 Step Time 847000 1694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34006e+03 2.53447e+04 1.65019e+04 1.71856e+02 2.46726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50851e+04 -2.45556e+03 -1.43452e+05 4.49652e+02 -1.31717e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.73793e+04 -7.43377e+04 -4.15793e+04 3.16218e+02 -1.77313e+02 Constr. rmsd 3.41163e-06 DD step 847999 vol min/aver 0.468 load imb.: force 6.3% pme mesh/force 1.052 Step Time 848000 1696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62418e+03 2.54000e+04 1.62990e+04 1.81822e+02 2.53045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48133e+04 -2.49431e+03 -1.43630e+05 4.33968e+02 -1.31468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88135e+04 -7.26541e+04 -4.16332e+04 3.24122e+02 2.16681e+02 Constr. rmsd 3.48029e-06 DD step 848999 vol min/aver 0.528 load imb.: force 6.2% pme mesh/force 1.072 Step Time 849000 1698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46782e+03 2.55090e+04 1.65919e+04 1.77746e+02 2.51502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49949e+04 -2.52460e+03 -1.43057e+05 5.05061e+02 -1.30809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89539e+04 -7.18556e+04 -4.14980e+04 3.24896e+02 -2.79096e+02 Constr. rmsd 3.54124e-06 DD step 849999 vol min/aver 0.487 load imb.: force 8.2% pme mesh/force 1.046 Step Time 850000 1700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60846e+03 2.52862e+04 1.64396e+04 1.79551e+02 2.55435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48419e+04 -2.25076e+03 -1.43633e+05 4.67659e+02 -1.31190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92128e+04 -7.19775e+04 -4.14464e+04 3.26323e+02 -7.96549e+01 Constr. rmsd 3.52205e-06 DD step 850999 vol min/aver 0.503 load imb.: force 6.2% pme mesh/force 1.059 Step Time 851000 1702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53527e+03 2.56533e+04 1.64788e+04 1.60898e+02 2.47423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48948e+04 -2.06857e+03 -1.44307e+05 4.61871e+02 -1.31506e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86099e+04 -7.28963e+04 -4.15643e+04 3.23000e+02 2.74136e+01 Constr. rmsd 3.49150e-06 DD step 851999 vol min/aver 0.508 load imb.: force 6.8% pme mesh/force 1.034 Step Time 852000 1704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48238e+03 2.57575e+04 1.65653e+04 1.71413e+02 2.50164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47681e+04 -2.70072e+03 -1.43701e+05 4.64381e+02 -1.31228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81924e+04 -7.30352e+04 -4.14487e+04 3.20699e+02 -6.60985e+01 Constr. rmsd 3.49494e-06 DD step 852999 vol min/aver 0.511 load imb.: force 6.6% pme mesh/force 1.053 Step Time 853000 1706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47432e+03 2.56028e+04 1.63792e+04 1.88685e+02 2.44302e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46453e+04 -2.17658e+03 -1.43802e+05 4.50902e+02 -1.31085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89482e+04 -7.21370e+04 -4.14364e+04 3.24864e+02 3.92867e+02 Constr. rmsd 3.50067e-06 DD step 853999 vol min/aver 0.498 load imb.: force 4.5% pme mesh/force 1.072 Step Time 854000 1708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49829e+03 2.56286e+04 1.63948e+04 2.05459e+02 2.47916e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48670e+04 -1.43872e+03 -1.44263e+05 4.66420e+02 -1.30896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82996e+04 -7.25966e+04 -4.14543e+04 3.21290e+02 3.51649e+01 Constr. rmsd 3.54817e-06 DD step 854999 vol min/aver 0.490 load imb.: force 7.0% pme mesh/force 1.050 Step Time 855000 1710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56111e+03 2.58305e+04 1.63408e+04 1.67369e+02 2.46080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48910e+04 -2.58513e+03 -1.43002e+05 4.40365e+02 -1.30678e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88970e+04 -7.17806e+04 -4.15713e+04 3.24582e+02 -4.36378e+02 Constr. rmsd 3.49950e-06 DD step 855999 vol min/aver 0.466 load imb.: force 8.1% pme mesh/force 1.038 Step Time 856000 1712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35508e+03 2.57560e+04 1.64946e+04 1.93074e+02 2.44487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47512e+04 -2.36188e+03 -1.43780e+05 4.71700e+02 -1.31178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86903e+04 -7.24876e+04 -4.13063e+04 3.23443e+02 -9.47322e+01 Constr. rmsd 3.46972e-06 DD step 856999 vol min/aver 0.465 load imb.: force 6.3% pme mesh/force 1.062 Step Time 857000 1714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43614e+03 2.59965e+04 1.65038e+04 1.74880e+02 2.46389e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46798e+04 -2.58393e+03 -1.43549e+05 4.40288e+02 -1.30797e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90963e+04 -7.17008e+04 -4.12244e+04 3.25680e+02 -2.01952e+02 Constr. rmsd 3.57249e-06 DD step 857999 vol min/aver 0.490 load imb.: force 9.2% pme mesh/force 1.038 Step Time 858000 1716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39724e+03 2.57355e+04 1.63674e+04 1.85834e+02 2.50640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48366e+04 -2.84187e+03 -1.43960e+05 4.50744e+02 -1.31995e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92444e+04 -7.27508e+04 -4.11408e+04 3.26496e+02 2.84042e+02 Constr. rmsd 3.45537e-06 DD step 858999 vol min/aver 0.496 load imb.: force 7.9% pme mesh/force 1.026 Step Time 859000 1718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39301e+03 2.57084e+04 1.65415e+04 2.09119e+02 2.47457e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50587e+04 -2.41954e+03 -1.43741e+05 4.42429e+02 -1.31450e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85620e+04 -7.28885e+04 -4.11044e+04 3.22736e+02 -2.26400e+02 Constr. rmsd 3.63541e-06 DD step 859999 vol min/aver 0.494 load imb.: force 6.7% pme mesh/force 1.042 Step Time 860000 1720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71102e+03 2.56028e+04 1.65246e+04 1.58067e+02 2.48788e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49987e+04 -2.87456e+03 -1.42997e+05 4.27030e+02 -1.30959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86687e+04 -7.22899e+04 -4.10810e+04 3.23324e+02 -7.25840e+01 Constr. rmsd 3.48786e-06 DD step 860999 vol min/aver 0.488 load imb.: force 7.6% pme mesh/force 1.034 Step Time 861000 1722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35713e+03 2.52151e+04 1.64790e+04 1.93819e+02 2.53376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45393e+04 -2.47111e+03 -1.44026e+05 4.49150e+02 -1.31808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79680e+04 -7.38401e+04 -4.11093e+04 3.19463e+02 2.52005e+02 Constr. rmsd 3.41807e-06 DD step 861999 vol min/aver 0.496 load imb.: force 5.8% pme mesh/force 1.062 Step Time 862000 1724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36314e+03 2.53414e+04 1.62849e+04 2.14071e+02 2.55760e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45884e+04 -2.23140e+03 -1.44300e+05 4.37705e+02 -1.31921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88684e+04 -7.30530e+04 -4.11071e+04 3.24424e+02 5.04495e+01 Constr. rmsd 3.50407e-06 DD step 862999 vol min/aver 0.504 load imb.: force 7.4% pme mesh/force 1.034 Step Time 863000 1726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39590e+03 2.55512e+04 1.62120e+04 2.03154e+02 2.43119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46449e+04 -2.32044e+03 -1.44300e+05 4.88776e+02 -1.31983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88399e+04 -7.31433e+04 -4.09601e+04 3.24268e+02 -2.38255e+01 Constr. rmsd 3.46591e-06 DD step 863999 vol min/aver 0.490 load imb.: force 6.5% pme mesh/force 1.037 Step Time 864000 1728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56955e+03 2.55077e+04 1.65197e+04 1.98596e+02 2.50239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48261e+04 -2.59757e+03 -1.43072e+05 4.53916e+02 -1.30744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91897e+04 -7.15541e+04 -4.09710e+04 3.26195e+02 5.93204e+02 Constr. rmsd 3.49007e-06 DD step 864999 vol min/aver 0.440 load imb.: force 7.8% pme mesh/force 1.051 Step Time 865000 1730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62663e+03 2.54941e+04 1.64412e+04 1.39287e+02 2.52639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50821e+04 -2.09420e+03 -1.43942e+05 4.34364e+02 -1.31457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.95835e+04 -7.18731e+04 -4.08767e+04 3.28365e+02 5.39573e+01 Constr. rmsd 3.49137e-06 DD step 865999 vol min/aver 0.470 load imb.: force 6.4% pme mesh/force 1.052 Step Time 866000 1732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56233e+03 2.53235e+04 1.64167e+04 1.35668e+02 2.49743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48643e+04 -2.44203e+03 -1.43621e+05 4.48048e+02 -1.31544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86779e+04 -7.28658e+04 -4.09077e+04 3.23375e+02 9.60613e+01 Constr. rmsd 3.57991e-06 DD step 866999 vol min/aver 0.475 load imb.: force 7.3% pme mesh/force 1.039 Step Time 867000 1734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50570e+03 2.56893e+04 1.64677e+04 1.83404e+02 2.62078e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.44518e+04 -2.26374e+03 -1.43784e+05 4.59591e+02 -1.30573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87995e+04 -7.17738e+04 -4.07436e+04 3.24045e+02 3.28781e+02 Constr. rmsd 3.38115e-06 DD step 867999 vol min/aver 0.527 load imb.: force 5.8% pme mesh/force 1.043 Step Time 868000 1736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57395e+03 2.55854e+04 1.66519e+04 1.81779e+02 2.57897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50010e+04 -2.11462e+03 -1.43961e+05 4.64533e+02 -1.31040e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93323e+04 -7.17079e+04 -4.06857e+04 3.26981e+02 3.23971e+02 Constr. rmsd 3.62964e-06 DD step 868999 vol min/aver 0.476 load imb.: force 6.8% pme mesh/force 1.038 Step Time 869000 1738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72329e+03 2.54881e+04 1.66371e+04 1.95216e+02 2.53707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48648e+04 -2.48884e+03 -1.43081e+05 4.42168e+02 -1.30412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91995e+04 -7.12122e+04 -4.06403e+04 3.26249e+02 1.14395e+02 Constr. rmsd 3.64511e-06 DD step 869999 vol min/aver 0.476 load imb.: force 7.9% pme mesh/force 1.055 Step Time 870000 1740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44490e+03 2.51846e+04 1.65675e+04 2.14473e+02 2.59619e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49328e+04 -2.00234e+03 -1.44299e+05 4.85266e+02 -1.31741e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.95395e+04 -7.22012e+04 -4.06016e+04 3.28123e+02 6.80335e+02 Constr. rmsd 3.51978e-06 DD step 870999 vol min/aver 0.468 load imb.: force 5.3% pme mesh/force 1.053 Step Time 871000 1742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61187e+03 2.56375e+04 1.66947e+04 2.35533e+02 2.50557e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52020e+04 -2.22399e+03 -1.43792e+05 4.50895e+02 -1.31082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90720e+04 -7.20096e+04 -4.05528e+04 3.25547e+02 4.37182e+02 Constr. rmsd 3.51141e-06 DD step 871999 vol min/aver 0.492 load imb.: force 6.0% pme mesh/force 1.048 Step Time 872000 1744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42631e+03 2.56772e+04 1.65314e+04 1.62947e+02 2.51713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47953e+04 -3.02891e+03 -1.43382e+05 4.71999e+02 -1.31419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83456e+04 -7.30732e+04 -4.06895e+04 3.21544e+02 9.17584e+01 Constr. rmsd 3.58226e-06 DD step 872999 vol min/aver 0.514 load imb.: force 5.0% pme mesh/force 1.035 Step Time 873000 1746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49040e+03 2.56482e+04 1.64793e+04 2.15360e+02 2.58033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51145e+04 -2.03029e+03 -1.43716e+05 4.58231e+02 -1.30989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87173e+04 -7.22714e+04 -4.06580e+04 3.23592e+02 6.25588e+02 Constr. rmsd 3.65416e-06 DD step 873999 vol min/aver 0.472 load imb.: force 5.8% pme mesh/force 1.037 Step Time 874000 1748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68816e+03 2.54614e+04 1.63354e+04 1.80674e+02 2.52737e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46527e+04 -3.20814e+03 -1.43309e+05 4.57908e+02 -1.31519e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86696e+04 -7.28494e+04 -4.05422e+04 3.23329e+02 -2.61274e+02 Constr. rmsd 3.38823e-06 DD step 874999 vol min/aver 0.494 load imb.: force 5.5% pme mesh/force 1.068 Step Time 875000 1750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38077e+03 2.52548e+04 1.64578e+04 1.96885e+02 2.58252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49507e+04 -2.46283e+03 -1.44154e+05 4.86319e+02 -1.32209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93336e+04 -7.28753e+04 -4.03921e+04 3.26988e+02 4.56474e+02 Constr. rmsd 3.46011e-06 DD step 875999 vol min/aver 0.482 load imb.: force 6.1% pme mesh/force 1.038 Step Time 876000 1752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59137e+03 2.50758e+04 1.64595e+04 2.04105e+02 2.40589e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49265e+04 -2.05808e+03 -1.44166e+05 4.53287e+02 -1.31961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90574e+04 -7.29033e+04 -4.03954e+04 3.25466e+02 -5.44605e+01 Constr. rmsd 3.46420e-06 DD step 876999 vol min/aver 0.520 load imb.: force 7.0% pme mesh/force 1.061 Step Time 877000 1754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67457e+03 2.54543e+04 1.64728e+04 2.06693e+02 2.43787e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48128e+04 -2.39975e+03 -1.44373e+05 4.86052e+02 -1.31853e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84300e+04 -7.34234e+04 -4.05107e+04 3.22008e+02 7.59386e+01 Constr. rmsd 3.44986e-06 DD step 877999 vol min/aver 0.502 load imb.: force 6.0% pme mesh/force 1.059 Step Time 878000 1756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43576e+03 2.55298e+04 1.64857e+04 1.49114e+02 2.53925e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48891e+04 -2.57927e+03 -1.43618e+05 4.70784e+02 -1.31476e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90218e+04 -7.24545e+04 -4.05140e+04 3.25270e+02 1.16972e+02 Constr. rmsd 3.51390e-06 DD step 878999 vol min/aver 0.503 load imb.: force 7.3% pme mesh/force 1.050 Step Time 879000 1758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45149e+03 2.55422e+04 1.63198e+04 1.88120e+02 2.42323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48153e+04 -2.75473e+03 -1.43367e+05 4.82403e+02 -1.31530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81632e+04 -7.33665e+04 -4.03965e+04 3.20538e+02 -3.21194e+01 Constr. rmsd 3.46290e-06 DD step 879999 vol min/aver 0.510 load imb.: force 6.8% pme mesh/force 1.046 Step Time 880000 1760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36735e+03 2.54625e+04 1.64939e+04 1.81873e+02 2.50236e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53005e+04 -2.37028e+03 -1.43547e+05 4.69495e+02 -1.31740e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80100e+04 -7.37302e+04 -4.03315e+04 3.19694e+02 -1.69421e+02 Constr. rmsd 3.54955e-06 DD step 880999 vol min/aver 0.505 load imb.: force 7.2% pme mesh/force 1.052 Step Time 881000 1762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45494e+03 2.54524e+04 1.66714e+04 1.86957e+02 2.52012e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49184e+04 -1.97779e+03 -1.44517e+05 4.62285e+02 -1.31665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79249e+04 -7.37405e+04 -4.02222e+04 3.19225e+02 4.90069e+02 Constr. rmsd 3.35060e-06 DD step 881999 vol min/aver 0.523 load imb.: force 8.2% pme mesh/force 1.054 Step Time 882000 1764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56801e+03 2.51919e+04 1.63550e+04 1.68253e+02 2.45827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49535e+04 -2.40260e+03 -1.43425e+05 4.30280e+02 -1.31610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83587e+04 -7.32511e+04 -4.04367e+04 3.21616e+02 -1.81884e+02 Constr. rmsd 3.54038e-06 DD step 882999 vol min/aver 0.509 load imb.: force 6.8% pme mesh/force 1.042 Step Time 883000 1766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66871e+03 2.56781e+04 1.62968e+04 1.43754e+02 2.48665e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50601e+04 -2.21794e+03 -1.43556e+05 4.47814e+02 -1.31113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82514e+04 -7.28613e+04 -4.04209e+04 3.21024e+02 2.99598e+02 Constr. rmsd 3.45865e-06 DD step 883999 vol min/aver 0.522 load imb.: force 8.3% pme mesh/force 1.054 Step Time 884000 1768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44819e+03 2.57158e+04 1.64562e+04 2.06551e+02 2.44567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48676e+04 -2.30217e+03 -1.43866e+05 4.99635e+02 -1.31263e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84438e+04 -7.28195e+04 -4.03272e+04 3.22084e+02 -3.15828e+01 Constr. rmsd 3.37537e-06 DD step 884999 vol min/aver 0.473 load imb.: force 8.3% pme mesh/force 1.041 Step Time 885000 1770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37115e+03 2.57836e+04 1.63362e+04 2.07836e+02 2.54056e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45200e+04 -2.77875e+03 -1.43828e+05 4.56528e+02 -1.31431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84843e+04 -7.29469e+04 -4.02687e+04 3.22308e+02 3.07641e+02 Constr. rmsd 3.39691e-06 DD step 885999 vol min/aver 0.466 load imb.: force 7.5% pme mesh/force 1.055 Step Time 886000 1772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46128e+03 2.61436e+04 1.63288e+04 1.96828e+02 2.48341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48228e+04 -2.28647e+03 -1.44126e+05 4.49520e+02 -1.31172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85055e+04 -7.26663e+04 -4.01816e+04 3.22425e+02 1.52391e+02 Constr. rmsd 3.42365e-06 DD step 886999 vol min/aver 0.476 load imb.: force 7.2% pme mesh/force 1.054 Step Time 887000 1774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38166e+03 2.52808e+04 1.61341e+04 1.75174e+02 2.44011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45533e+04 -3.00378e+03 -1.43111e+05 4.81943e+02 -1.31775e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84747e+04 -7.32999e+04 -4.01853e+04 3.22255e+02 1.42143e+02 Constr. rmsd 3.53722e-06 DD step 887999 vol min/aver 0.490 load imb.: force 6.2% pme mesh/force 1.065 Step Time 888000 1776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64342e+03 2.54218e+04 1.61598e+04 2.01399e+02 2.50948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45065e+04 -2.67691e+03 -1.43865e+05 4.62393e+02 -1.31650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83464e+04 -7.33037e+04 -4.01357e+04 3.21548e+02 -2.64959e+02 Constr. rmsd 3.35016e-06 DD step 888999 vol min/aver 0.518 load imb.: force 5.7% pme mesh/force 1.049 Step Time 889000 1778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41698e+03 2.61117e+04 1.63449e+04 1.72898e+02 2.57419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47161e+04 -2.89757e+03 -1.43184e+05 4.49198e+02 -1.30728e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82543e+04 -7.24735e+04 -4.01406e+04 3.21040e+02 1.13667e+02 Constr. rmsd 3.42263e-06 DD step 889999 vol min/aver 0.499 load imb.: force 7.7% pme mesh/force 1.033 Step Time 890000 1780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52471e+03 2.57076e+04 1.64516e+04 1.90209e+02 2.51014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51555e+04 -1.86926e+03 -1.43839e+05 4.56128e+02 -1.31023e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89023e+04 -7.21211e+04 -4.02527e+04 3.24611e+02 -2.98423e+02 Constr. rmsd 3.40117e-06 DD step 890999 vol min/aver 0.509 load imb.: force 5.0% pme mesh/force 1.051 Step Time 891000 1782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74077e+03 2.57979e+04 1.65406e+04 1.78180e+02 2.44142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49298e+04 -2.58641e+03 -1.43078e+05 4.25930e+02 -1.30469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85166e+04 -7.19524e+04 -4.03283e+04 3.22486e+02 -2.81024e+02 Constr. rmsd 3.41722e-06 DD step 891999 vol min/aver 0.505 load imb.: force 6.5% pme mesh/force 1.044 Step Time 892000 1784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54057e+03 2.55288e+04 1.64816e+04 2.28816e+02 2.55753e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49871e+04 -2.13115e+03 -1.43010e+05 4.29085e+02 -1.30362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88762e+04 -7.14859e+04 -4.01886e+04 3.24467e+02 1.76732e+02 Constr. rmsd 3.49012e-06 DD step 892999 vol min/aver 0.535 load imb.: force 6.8% pme mesh/force 1.045 Step Time 893000 1786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39547e+03 2.52330e+04 1.62704e+04 1.87616e+02 2.58233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50724e+04 -2.53447e+03 -1.43479e+05 4.28262e+02 -1.31989e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85759e+04 -7.34130e+04 -4.01641e+04 3.22813e+02 -2.25485e+02 Constr. rmsd 3.51932e-06 DD step 893999 vol min/aver 0.495 load imb.: force 7.0% pme mesh/force 1.055 Step Time 894000 1788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53773e+03 2.53362e+04 1.65024e+04 2.22675e+02 2.54252e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50724e+04 -3.00017e+03 -1.42822e+05 4.25390e+02 -1.31327e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83169e+04 -7.30104e+04 -4.00455e+04 3.21385e+02 -9.70596e+01 Constr. rmsd 3.24765e-06 DD step 894999 vol min/aver 0.515 load imb.: force 5.8% pme mesh/force 1.055 Step Time 895000 1790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35429e+03 2.56675e+04 1.62901e+04 2.09081e+02 2.46069e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51628e+04 -2.22047e+03 -1.42941e+05 4.88588e+02 -1.30854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87853e+04 -7.20685e+04 -4.00140e+04 3.23967e+02 2.37932e+02 Constr. rmsd 3.65367e-06 DD step 895999 vol min/aver 0.535 load imb.: force 6.7% pme mesh/force 1.054 Step Time 896000 1792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51547e+03 2.57918e+04 1.65688e+04 1.96693e+02 2.55083e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51651e+04 -2.30576e+03 -1.42645e+05 4.77115e+02 -1.30015e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93952e+04 -7.06200e+04 -3.99084e+04 3.27328e+02 -9.44555e+01 Constr. rmsd 3.58399e-06 DD step 896999 vol min/aver 0.510 load imb.: force 9.1% pme mesh/force 1.035 Step Time 897000 1794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55183e+03 2.56542e+04 1.64208e+04 1.85254e+02 2.45553e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52799e+04 -2.82542e+03 -1.42123e+05 4.60051e+02 -1.30500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85578e+04 -7.19424e+04 -3.99802e+04 3.22713e+02 -9.20036e+00 Constr. rmsd 3.47528e-06 DD step 897999 vol min/aver 0.494 load imb.: force 7.0% pme mesh/force 1.046 Step Time 898000 1796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54264e+03 2.53585e+04 1.64756e+04 1.94264e+02 2.60956e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51844e+04 -1.92155e+03 -1.43700e+05 4.47302e+02 -1.31178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91011e+04 -7.20772e+04 -3.99631e+04 3.25707e+02 4.83922e+02 Constr. rmsd 3.59876e-06 DD step 898999 vol min/aver 0.526 load imb.: force 8.1% pme mesh/force 1.051 Step Time 899000 1798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57301e+03 2.57023e+04 1.65284e+04 1.60163e+02 2.50590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52333e+04 -2.54445e+03 -1.42988e+05 4.50592e+02 -1.30845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91296e+04 -7.17153e+04 -3.99184e+04 3.25864e+02 3.41601e+01 Constr. rmsd 3.68982e-06 DD step 899999 vol min/aver 0.482 load imb.: force 5.6% pme mesh/force 1.074 Step Time 900000 1800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62775e+03 2.55652e+04 1.64565e+04 2.02129e+02 2.48565e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50882e+04 -2.34117e+03 -1.43059e+05 4.52629e+02 -1.30698e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85639e+04 -7.21345e+04 -3.98157e+04 3.22746e+02 -2.23746e+02 Constr. rmsd 3.35287e-06 DD step 900999 vol min/aver 0.440 load imb.: force 8.9% pme mesh/force 1.046 Step Time 901000 1802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44716e+03 2.54420e+04 1.63407e+04 1.66895e+02 2.49603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50320e+04 -2.63620e+03 -1.43190e+05 4.16872e+02 -1.31549e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80946e+04 -7.34540e+04 -3.96792e+04 3.20160e+02 7.06987e+01 Constr. rmsd 3.38099e-06 DD step 901999 vol min/aver 0.442 load imb.: force 8.9% pme mesh/force 1.044 Step Time 902000 1804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61766e+03 2.52949e+04 1.65444e+04 2.00736e+02 2.42140e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49632e+04 -2.01196e+03 -1.43574e+05 4.56272e+02 -1.31014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88684e+04 -7.21458e+04 -3.96587e+04 3.24425e+02 -3.32807e+02 Constr. rmsd 3.48263e-06 DD step 902999 vol min/aver 0.478 load imb.: force 4.9% pme mesh/force 1.079 Step Time 903000 1806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52963e+03 2.56435e+04 1.64648e+04 2.19086e+02 2.53796e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47972e+04 -2.06963e+03 -1.43784e+05 4.27090e+02 -1.30829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92410e+04 -7.15883e+04 -3.97453e+04 3.26478e+02 1.03620e+02 Constr. rmsd 3.56365e-06 DD step 903999 vol min/aver 0.484 load imb.: force 6.7% pme mesh/force 1.062 Step Time 904000 1808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35953e+03 2.51520e+04 1.63473e+04 2.11408e+02 2.52003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50324e+04 -2.45550e+03 -1.42637e+05 4.26794e+02 -1.31108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86595e+04 -7.24485e+04 -3.97724e+04 3.23273e+02 5.13745e+02 Constr. rmsd 3.51737e-06 DD step 904999 vol min/aver 0.490 load imb.: force 18.6% pme mesh/force 1.004 Step Time 905000 1810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64171e+03 2.54566e+04 1.65239e+04 1.80911e+02 2.47108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49110e+04 -2.17612e+03 -1.43982e+05 4.65198e+02 -1.31330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87546e+04 -7.25754e+04 -3.97322e+04 3.23797e+02 -7.31403e+01 Constr. rmsd 3.53653e-06 DD step 905999 vol min/aver 0.503 load imb.: force 8.2% pme mesh/force 1.046 Step Time 906000 1812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44624e+03 2.53034e+04 1.65327e+04 2.01737e+02 2.59668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50282e+04 -2.51701e+03 -1.42914e+05 4.63844e+02 -1.30915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91761e+04 -7.17390e+04 -3.95522e+04 3.26120e+02 4.00418e+02 Constr. rmsd 3.43917e-06 DD step 906999 vol min/aver 0.447 load imb.: force 7.3% pme mesh/force 1.073 Step Time 907000 1814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44782e+03 2.57183e+04 1.67156e+04 1.78326e+02 2.54059e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51484e+04 -2.73448e+03 -1.42662e+05 4.62811e+02 -1.30482e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85105e+04 -7.19710e+04 -3.95510e+04 3.22452e+02 9.00508e+01 Constr. rmsd 3.45767e-06 DD step 907999 vol min/aver 0.502 load imb.: force 8.0% pme mesh/force 1.056 Step Time 908000 1816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39801e+03 2.55892e+04 1.64865e+04 1.66209e+02 2.52904e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52264e+04 -2.52639e+03 -1.42537e+05 4.52330e+02 -1.30668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89604e+04 -7.17076e+04 -3.96150e+04 3.24932e+02 -1.35595e+02 Constr. rmsd 3.61451e-06 DD step 908999 vol min/aver 0.495 load imb.: force 4.9% pme mesh/force 1.063 Step Time 909000 1818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51189e+03 2.57257e+04 1.65085e+04 1.85471e+02 2.54474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49648e+04 -2.75974e+03 -1.42279e+05 4.67114e+02 -1.30060e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88935e+04 -7.11662e+04 -3.96575e+04 3.24563e+02 7.27997e+01 Constr. rmsd 3.56296e-06 DD step 909999 vol min/aver 0.489 load imb.: force 6.2% pme mesh/force 1.080 Step Time 910000 1820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48652e+03 2.56246e+04 1.65866e+04 2.21093e+02 2.67536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49348e+04 -2.83527e+03 -1.42398e+05 4.45996e+02 -1.30128e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93148e+04 -7.08130e+04 -3.97513e+04 3.26885e+02 4.92227e+01 Constr. rmsd 3.56495e-06 DD step 910999 vol min/aver 0.491 load imb.: force 5.6% pme mesh/force 1.062 Step Time 911000 1822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60637e+03 2.53370e+04 1.62714e+04 1.56777e+02 2.56435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49700e+04 -2.04283e+03 -1.43127e+05 4.44586e+02 -1.30759e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87394e+04 -7.20200e+04 -3.95955e+04 3.23714e+02 1.81494e+02 Constr. rmsd 3.41692e-06 DD step 911999 vol min/aver 0.503 load imb.: force 7.4% pme mesh/force 1.042 Step Time 912000 1824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56004e+03 2.48905e+04 1.63434e+04 1.85351e+02 2.58057e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52515e+04 -2.84695e+03 -1.42486e+05 4.51523e+02 -1.31574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82994e+04 -7.32742e+04 -3.95642e+04 3.21288e+02 -3.06476e+02 Constr. rmsd 3.45304e-06 DD step 912999 vol min/aver 0.502 load imb.: force 6.6% pme mesh/force 1.050 Step Time 913000 1826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40652e+03 2.55904e+04 1.64006e+04 1.95658e+02 2.45353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52579e+04 -2.54299e+03 -1.42589e+05 4.31796e+02 -1.30911e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90562e+04 -7.18550e+04 -3.95818e+04 3.25460e+02 -1.16666e+02 Constr. rmsd 3.41461e-06 DD step 913999 vol min/aver 0.491 load imb.: force 6.1% pme mesh/force 1.056 Step Time 914000 1828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42415e+03 2.57380e+04 1.63466e+04 2.06416e+02 2.44092e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51551e+04 -2.62621e+03 -1.43221e+05 4.71324e+02 -1.31375e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84471e+04 -7.29276e+04 -3.94419e+04 3.22103e+02 -3.08896e+02 Constr. rmsd 3.38264e-06 DD step 914999 vol min/aver 0.529 load imb.: force 7.0% pme mesh/force 1.048 Step Time 915000 1830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77810e+03 2.55447e+04 1.64482e+04 1.89999e+02 2.51032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51227e+04 -2.33930e+03 -1.43319e+05 4.47020e+02 -1.30863e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87093e+04 -7.21536e+04 -3.93057e+04 3.23548e+02 2.14249e+02 Constr. rmsd 3.38327e-06 DD step 915999 vol min/aver 0.482 load imb.: force 6.3% pme mesh/force 1.055 Step Time 916000 1832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52518e+03 2.56005e+04 1.63556e+04 2.09483e+02 2.61320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48437e+04 -2.37565e+03 -1.43396e+05 5.01906e+02 -1.30809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82262e+04 -7.25831e+04 -3.92773e+04 3.20886e+02 -5.46953e+01 Constr. rmsd 3.36691e-06 DD step 916999 vol min/aver 0.454 load imb.: force 5.0% pme mesh/force 1.050 Step Time 917000 1834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54204e+03 2.52454e+04 1.63092e+04 1.78547e+02 2.51412e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48348e+04 -3.22396e+03 -1.42801e+05 4.74013e+02 -1.31596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85654e+04 -7.30311e+04 -3.92184e+04 3.22755e+02 -2.39984e+02 Constr. rmsd 3.50163e-06 DD step 917999 vol min/aver 0.452 load imb.: force 6.1% pme mesh/force 1.061 Step Time 918000 1836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49197e+03 2.51768e+04 1.63500e+04 1.60831e+02 2.53293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51053e+04 -1.84755e+03 -1.44208e+05 4.74397e+02 -1.31974e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83921e+04 -7.35823e+04 -3.92889e+04 3.21800e+02 3.26386e+02 Constr. rmsd 3.39931e-06 DD step 918999 vol min/aver 0.495 load imb.: force 7.1% pme mesh/force 1.045 Step Time 919000 1838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50287e+03 2.53457e+04 1.63786e+04 1.83332e+02 2.52882e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48149e+04 -2.68777e+03 -1.43535e+05 4.57189e+02 -1.31641e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87548e+04 -7.28860e+04 -3.91824e+04 3.23799e+02 -4.55729e+01 Constr. rmsd 3.61532e-06 DD step 919999 vol min/aver 0.496 load imb.: force 7.0% pme mesh/force 1.026 Step Time 920000 1840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53515e+03 2.58069e+04 1.63938e+04 1.66814e+02 2.38587e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50104e+04 -2.68901e+03 -1.42435e+05 4.52361e+02 -1.30394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80306e+04 -7.23631e+04 -3.91137e+04 3.19807e+02 -3.87321e+02 Constr. rmsd 3.46975e-06 DD step 920999 vol min/aver 0.482 load imb.: force 7.7% pme mesh/force 1.054 Step Time 921000 1842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46978e+03 2.58305e+04 1.63857e+04 1.96998e+02 2.45803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51698e+04 -2.77110e+03 -1.42396e+05 4.31824e+02 -1.30564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94317e+04 -7.11325e+04 -3.92743e+04 3.27529e+02 3.85625e+01 Constr. rmsd 3.62798e-06 DD step 921999 vol min/aver 0.488 load imb.: force 8.0% pme mesh/force 1.051 Step Time 922000 1844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40297e+03 2.57185e+04 1.63006e+04 1.85976e+02 2.53659e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51033e+04 -2.47092e+03 -1.43084e+05 5.09593e+02 -1.31004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88506e+04 -7.21529e+04 -3.93300e+04 3.24327e+02 -2.89515e+01 Constr. rmsd 3.58673e-06 DD step 922999 vol min/aver 0.483 load imb.: force 7.1% pme mesh/force 1.065 Step Time 923000 1846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48654e+03 2.54610e+04 1.62404e+04 1.40670e+02 2.51124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50125e+04 -2.69234e+03 -1.43121e+05 4.50348e+02 -1.31536e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87075e+04 -7.28283e+04 -3.92371e+04 3.23538e+02 -3.20883e+02 Constr. rmsd 3.78683e-06 DD step 923999 vol min/aver 0.488 load imb.: force 6.1% pme mesh/force 1.071 Step Time 924000 1848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57431e+03 2.54914e+04 1.63286e+04 2.47972e+02 2.51070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48340e+04 -2.14175e+03 -1.43803e+05 4.48986e+02 -1.31176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.96890e+04 -7.14875e+04 -3.91238e+04 3.28947e+02 -1.73235e+02 Constr. rmsd 3.63446e-06 DD step 924999 vol min/aver 0.525 load imb.: force 6.8% pme mesh/force 1.033 Step Time 925000 1850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65859e+03 2.63125e+04 1.63475e+04 2.01066e+02 2.44366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52615e+04 -2.45488e+03 -1.43208e+05 4.63424e+02 -1.30498e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88251e+04 -7.16724e+04 -3.90557e+04 3.24186e+02 -5.18322e+02 Constr. rmsd 3.53296e-06 DD step 925999 vol min/aver 0.481 load imb.: force 6.5% pme mesh/force 1.037 Step Time 926000 1852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51076e+03 2.52574e+04 1.63862e+04 1.77384e+02 2.52664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51264e+04 -3.07467e+03 -1.42344e+05 4.77907e+02 -1.31209e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87763e+04 -7.24330e+04 -3.89886e+04 3.23917e+02 -3.00703e+02 Constr. rmsd 3.47612e-06 DD step 926999 vol min/aver 0.528 load imb.: force 8.0% pme mesh/force 1.039 Step Time 927000 1854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54748e+03 2.59295e+04 1.63010e+04 2.02877e+02 2.45672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50507e+04 -2.89070e+03 -1.43045e+05 4.72811e+02 -1.31076e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86524e+04 -7.24239e+04 -3.90510e+04 3.23234e+02 -1.39101e+02 Constr. rmsd 3.70702e-06 DD step 927999 vol min/aver 0.507 load imb.: force 8.7% pme mesh/force 1.022 Step Time 928000 1856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53005e+03 2.52846e+04 1.64957e+04 2.17838e+02 2.56487e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50289e+04 -2.68567e+03 -1.43192e+05 4.54494e+02 -1.31359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88390e+04 -7.25198e+04 -3.88114e+04 3.24263e+02 -1.57738e+02 Constr. rmsd 3.43878e-06 DD step 928999 vol min/aver 0.515 load imb.: force 5.8% pme mesh/force 1.044 Step Time 929000 1858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58211e+03 2.51481e+04 1.64325e+04 2.04469e+02 2.53795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50593e+04 -2.03011e+03 -1.44240e+05 4.54265e+02 -1.31970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82148e+04 -7.37552e+04 -3.87343e+04 3.20822e+02 -6.60002e+01 Constr. rmsd 3.44682e-06 DD step 929999 vol min/aver 0.495 load imb.: force 7.2% pme mesh/force 1.040 Step Time 930000 1860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45519e+03 2.53490e+04 1.64203e+04 1.62243e+02 2.48035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50740e+04 -2.58177e+03 -1.44316e+05 4.65727e+02 -1.32639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84703e+04 -7.41682e+04 -3.87294e+04 3.22231e+02 -4.56069e+02 Constr. rmsd 3.42956e-06 DD step 930999 vol min/aver 0.496 load imb.: force 6.2% pme mesh/force 1.057 Step Time 931000 1862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57309e+03 2.55785e+04 1.63236e+04 1.51441e+02 2.47978e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52478e+04 -3.02875e+03 -1.43676e+05 4.48440e+02 -1.32397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91938e+04 -7.32035e+04 -3.86069e+04 3.26218e+02 -5.31957e+02 Constr. rmsd 3.49213e-06 DD step 931999 vol min/aver 0.501 load imb.: force 8.0% pme mesh/force 1.055 Step Time 932000 1864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62350e+03 2.54064e+04 1.63652e+04 1.96717e+02 2.52131e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47425e+04 -3.49095e+03 -1.42946e+05 4.46930e+02 -1.31619e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90661e+04 -7.25528e+04 -3.85598e+04 3.25514e+02 -4.11943e+02 Constr. rmsd 3.60967e-06 DD step 932999 vol min/aver 0.522 load imb.: force 5.7% pme mesh/force 1.047 Step Time 933000 1866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53074e+03 2.54999e+04 1.64105e+04 1.92138e+02 2.45967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50242e+04 -3.10419e+03 -1.42970e+05 4.76487e+02 -1.31528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.98551e+04 -7.16733e+04 -3.85521e+04 3.29862e+02 -1.91588e+02 Constr. rmsd 3.70450e-06 DD step 933999 vol min/aver 0.523 load imb.: force 5.3% pme mesh/force 1.045 Step Time 934000 1868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41536e+03 2.60677e+04 1.66095e+04 1.57275e+02 2.51364e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50193e+04 -2.23087e+03 -1.44312e+05 4.50386e+02 -1.31348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90051e+04 -7.23428e+04 -3.84434e+04 3.25178e+02 -6.47870e+01 Constr. rmsd 3.44409e-06 DD step 934999 vol min/aver 0.509 load imb.: force 8.0% pme mesh/force 1.028 Step Time 935000 1870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52124e+03 2.57195e+04 1.64024e+04 2.01059e+02 2.64770e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49633e+04 -2.37235e+03 -1.43810e+05 4.49492e+02 -1.31205e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90141e+04 -7.21906e+04 -3.83213e+04 3.25227e+02 1.51977e+02 Constr. rmsd 3.45773e-06 DD step 935999 vol min/aver 0.528 load imb.: force 7.9% pme mesh/force 1.044 Step Time 936000 1872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50156e+03 2.54318e+04 1.63103e+04 1.89539e+02 2.49176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48837e+04 -2.36136e+03 -1.44315e+05 4.47398e+02 -1.32188e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84225e+04 -7.37654e+04 -3.83735e+04 3.21967e+02 -1.35791e+02 Constr. rmsd 3.41354e-06 DD step 936999 vol min/aver 0.487 load imb.: force 5.4% pme mesh/force 1.075 Step Time 937000 1874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56613e+03 2.54845e+04 1.63987e+04 2.13827e+02 2.47349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49371e+04 -2.22361e+03 -1.43793e+05 4.47374e+02 -1.31370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84529e+04 -7.29167e+04 -3.84986e+04 3.22134e+02 -4.28248e+00 Constr. rmsd 3.61599e-06 DD step 937999 vol min/aver 0.487 load imb.: force 7.9% pme mesh/force 1.025 Step Time 938000 1876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46209e+03 2.54425e+04 1.63609e+04 1.71096e+02 2.49253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48060e+04 -2.22681e+03 -1.43671e+05 4.57076e+02 -1.31318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85737e+04 -7.27441e+04 -3.85113e+04 3.22800e+02 -2.17742e+02 Constr. rmsd 3.54691e-06 DD step 938999 vol min/aver 0.467 load imb.: force 6.1% pme mesh/force 1.054 Step Time 939000 1878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48035e+03 2.53785e+04 1.63468e+04 1.87791e+02 2.53084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49774e+04 -2.55978e+03 -1.43475e+05 4.72126e+02 -1.31616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85193e+04 -7.30968e+04 -3.86095e+04 3.22501e+02 -2.80218e+02 Constr. rmsd 3.40192e-06 DD step 939999 vol min/aver 0.503 load imb.: force 7.6% pme mesh/force 1.054 Step Time 940000 1880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47961e+03 2.51688e+04 1.64202e+04 1.80538e+02 2.41147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51876e+04 -1.47361e+03 -1.44524e+05 4.73825e+02 -1.32051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84489e+04 -7.36022e+04 -3.86175e+04 3.22113e+02 -6.82623e+01 Constr. rmsd 3.60699e-06 DD step 940999 vol min/aver 0.443 load imb.: force 6.8% pme mesh/force 1.046 Step Time 941000 1882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70797e+03 2.54872e+04 1.64914e+04 2.13947e+02 2.51667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50675e+04 -2.83787e+03 -1.42143e+05 4.52796e+02 -1.30179e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88219e+04 -7.13568e+04 -3.85116e+04 3.24168e+02 -6.32366e+02 Constr. rmsd 3.54376e-06 DD step 941999 vol min/aver 0.459 load imb.: force 5.1% pme mesh/force 1.062 Step Time 942000 1884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30906e+03 2.57275e+04 1.64739e+04 2.17433e+02 2.47732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47806e+04 -2.70938e+03 -1.42859e+05 4.39588e+02 -1.30704e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87231e+04 -7.19808e+04 -3.83098e+04 3.23624e+02 -2.42360e+02 Constr. rmsd 3.49507e-06 DD step 942999 vol min/aver 0.498 load imb.: force 7.2% pme mesh/force 1.035 Step Time 943000 1886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.74468e+03 2.57702e+04 1.66758e+04 2.19030e+02 2.50869e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50854e+04 -1.75899e+03 -1.43554e+05 4.40699e+02 -1.30039e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91244e+04 -7.09146e+04 -3.80879e+04 3.25836e+02 -4.99161e+01 Constr. rmsd 3.48116e-06 DD step 943999 vol min/aver 0.512 load imb.: force 7.3% pme mesh/force 1.057 Step Time 944000 1888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49030e+03 2.48681e+04 1.64728e+04 1.95883e+02 2.53248e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50893e+04 -2.72450e+03 -1.43306e+05 4.49287e+02 -1.32111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87370e+04 -7.33738e+04 -3.79996e+04 3.23700e+02 -3.34950e+02 Constr. rmsd 3.59476e-06 DD step 944999 vol min/aver 0.520 load imb.: force 8.9% pme mesh/force 1.058 Step Time 945000 1890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35482e+03 2.50616e+04 1.64833e+04 2.26739e+02 2.54445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49518e+04 -2.46164e+03 -1.44115e+05 4.37032e+02 -1.32421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82428e+04 -7.41779e+04 -3.78826e+04 3.20977e+02 3.49784e+02 Constr. rmsd 3.45508e-06 DD step 945999 vol min/aver 0.515 load imb.: force 6.9% pme mesh/force 1.060 Step Time 946000 1892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50851e+03 2.54151e+04 1.65441e+04 1.49129e+02 2.50288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49094e+04 -2.75481e+03 -1.43423e+05 4.64825e+02 -1.31502e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84250e+04 -7.30775e+04 -3.80278e+04 3.21981e+02 -7.29449e+01 Constr. rmsd 3.47487e-06 DD step 946999 vol min/aver 0.514 load imb.: force 7.4% pme mesh/force 1.039 Step Time 947000 1894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48479e+03 2.55286e+04 1.64080e+04 2.25449e+02 2.59911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49256e+04 -2.54496e+03 -1.43192e+05 4.57606e+02 -1.30959e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85876e+04 -7.23716e+04 -3.80000e+04 3.22877e+02 1.30777e+02 Constr. rmsd 3.47533e-06 DD step 947999 vol min/aver 0.493 load imb.: force 6.4% pme mesh/force 1.058 Step Time 948000 1896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50187e+03 2.55958e+04 1.65091e+04 1.75796e+02 2.49580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50338e+04 -2.55529e+03 -1.42661e+05 4.63327e+02 -1.30508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87688e+04 -7.17396e+04 -3.80499e+04 3.23876e+02 2.97042e+02 Constr. rmsd 3.57027e-06 DD step 948999 vol min/aver 0.492 load imb.: force 5.7% pme mesh/force 1.047 Step Time 949000 1898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50596e+03 2.57309e+04 1.65263e+04 1.81903e+02 2.48715e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55037e+04 -3.15604e+03 -1.42080e+05 4.74328e+02 -1.30833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90104e+04 -7.18224e+04 -3.80641e+04 3.25207e+02 -2.78576e+02 Constr. rmsd 3.51996e-06 DD step 949999 vol min/aver 0.528 load imb.: force 10.8% pme mesh/force 1.027 Step Time 950000 1900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48098e+03 2.53314e+04 1.64063e+04 2.04787e+02 2.58527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49038e+04 -2.46607e+03 -1.43026e+05 4.20816e+02 -1.30966e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89333e+04 -7.20325e+04 -3.79879e+04 3.24782e+02 4.49279e+02 Constr. rmsd 3.48592e-06 DD step 950999 vol min/aver 0.463 load imb.: force 8.0% pme mesh/force 1.039 Step Time 951000 1902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66696e+03 2.56538e+04 1.65395e+04 1.95783e+02 2.47064e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52006e+04 -2.68578e+03 -1.42859e+05 4.82287e+02 -1.30737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92271e+04 -7.15096e+04 -3.79325e+04 3.26401e+02 -3.66898e+02 Constr. rmsd 3.45774e-06 DD step 951999 vol min/aver 0.468 load imb.: force 9.3% pme mesh/force 1.040 Step Time 952000 1904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51982e+03 2.59307e+04 1.65216e+04 1.73744e+02 2.51496e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52715e+04 -2.36191e+03 -1.43292e+05 4.80293e+02 -1.30784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91049e+04 -7.16795e+04 -3.78326e+04 3.25728e+02 2.92621e+01 Constr. rmsd 3.44254e-06 DD step 952999 vol min/aver 0.478 load imb.: force 5.0% pme mesh/force 1.058 Step Time 953000 1906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67768e+03 2.54251e+04 1.64059e+04 1.73250e+02 2.66781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50823e+04 -2.93013e+03 -1.42849e+05 5.08643e+02 -1.31003e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79645e+04 -7.30381e+04 -3.79226e+04 3.19443e+02 -8.30948e+01 Constr. rmsd 3.42205e-06 DD step 953999 vol min/aver 0.501 load imb.: force 6.4% pme mesh/force 1.067 Step Time 954000 1908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40982e+03 2.55257e+04 1.64371e+04 1.80188e+02 2.49983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50444e+04 -2.43769e+03 -1.43033e+05 4.46529e+02 -1.31016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87392e+04 -7.22765e+04 -3.79030e+04 3.23713e+02 -1.91119e+02 Constr. rmsd 3.48027e-06 DD step 954999 vol min/aver 0.521 load imb.: force 9.7% pme mesh/force 1.023 Step Time 955000 1910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45951e+03 2.54082e+04 1.64963e+04 1.64363e+02 2.53440e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50197e+04 -2.29979e+03 -1.43604e+05 4.64949e+02 -1.31396e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82599e+04 -7.31358e+04 -3.79063e+04 3.21071e+02 -1.08125e+02 Constr. rmsd 3.39806e-06 DD step 955999 vol min/aver 0.526 load imb.: force 4.4% pme mesh/force 1.047 Step Time 956000 1912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55830e+03 2.57096e+04 1.65597e+04 1.95388e+02 2.51380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48890e+04 -2.63069e+03 -1.43578e+05 4.83222e+02 -1.31077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82908e+04 -7.27864e+04 -3.76373e+04 3.21242e+02 -7.14701e+02 Constr. rmsd 3.42519e-06 DD step 956999 vol min/aver 0.484 load imb.: force 6.7% pme mesh/force 1.037 Step Time 957000 1914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58671e+03 2.54495e+04 1.66056e+04 1.93003e+02 2.51164e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50389e+04 -1.77544e+03 -1.43859e+05 4.78296e+02 -1.30849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89806e+04 -7.18684e+04 -3.74727e+04 3.25043e+02 1.15275e+02 Constr. rmsd 3.53126e-06 DD step 957999 vol min/aver 0.478 load imb.: force 6.6% pme mesh/force 1.046 Step Time 958000 1916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45826e+03 2.55700e+04 1.65223e+04 1.87825e+02 2.48795e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47374e+04 -2.71515e+03 -1.43777e+05 4.65990e+02 -1.31537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86752e+04 -7.28623e+04 -3.74589e+04 3.23360e+02 -2.26142e+02 Constr. rmsd 3.39371e-06 DD step 958999 vol min/aver 0.506 load imb.: force 4.9% pme mesh/force 1.053 Step Time 959000 1918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64453e+03 2.55531e+04 1.63562e+04 1.87027e+02 2.55959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46856e+04 -1.98829e+03 -1.44034e+05 4.54221e+02 -1.30953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91975e+04 -7.17554e+04 -3.74683e+04 3.26238e+02 1.51316e+02 Constr. rmsd 3.47389e-06 DD step 959999 vol min/aver 0.484 load imb.: force 4.7% pme mesh/force 1.055 Step Time 960000 1920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47954e+03 2.57970e+04 1.62730e+04 2.07323e+02 2.53960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45035e+04 -2.51689e+03 -1.44124e+05 4.93453e+02 -1.31354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88521e+04 -7.25021e+04 -3.73631e+04 3.24335e+02 -2.19532e+02 Constr. rmsd 3.51062e-06 DD step 960999 vol min/aver 0.494 load imb.: force 7.3% pme mesh/force 1.039 Step Time 961000 1922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41868e+03 2.56443e+04 1.63348e+04 2.04154e+02 2.55448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47795e+04 -2.60973e+03 -1.43664e+05 4.56857e+02 -1.31440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90037e+04 -7.24361e+04 -3.73041e+04 3.25170e+02 -2.16523e+02 Constr. rmsd 3.76744e-06 DD step 961999 vol min/aver 0.463 load imb.: force 8.2% pme mesh/force 1.027 Step Time 962000 1924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44941e+03 2.50737e+04 1.63795e+04 2.09129e+02 2.52712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46781e+04 -2.09439e+03 -1.44843e+05 4.53314e+02 -1.32523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90615e+04 -7.34614e+04 -3.72642e+04 3.25488e+02 1.52956e+01 Constr. rmsd 3.59288e-06 DD step 962999 vol min/aver 0.505 load imb.: force 12.5% pme mesh/force 1.025 Step Time 963000 1926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47731e+03 2.52359e+04 1.62767e+04 2.06965e+02 2.48375e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46061e+04 -2.30390e+03 -1.44774e+05 4.71198e+02 -1.32532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85819e+04 -7.39502e+04 -3.72968e+04 3.22846e+02 1.91198e+02 Constr. rmsd 3.43705e-06 DD step 963999 vol min/aver 0.449 load imb.: force 6.9% pme mesh/force 1.062 Step Time 964000 1928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58988e+03 2.55776e+04 1.63384e+04 2.18987e+02 2.62530e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47235e+04 -1.82113e+03 -1.44259e+05 4.49663e+02 -1.31004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89485e+04 -7.20554e+04 -3.72279e+04 3.24866e+02 7.86411e+02 Constr. rmsd 3.77424e-06 DD step 964999 vol min/aver 0.460 load imb.: force 6.4% pme mesh/force 1.053 Step Time 965000 1930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33155e+03 2.58315e+04 1.63294e+04 1.67652e+02 2.48138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49142e+04 -2.08255e+03 -1.44452e+05 4.20949e+02 -1.31886e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86350e+04 -7.32510e+04 -3.70309e+04 3.23138e+02 -7.17022e+01 Constr. rmsd 3.38693e-06 DD step 965999 vol min/aver 0.481 load imb.: force 7.8% pme mesh/force 1.032 Step Time 966000 1932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52548e+03 2.55267e+04 1.63275e+04 1.84924e+02 2.46403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51122e+04 -2.41721e+03 -1.43500e+05 4.67120e+02 -1.31533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89143e+04 -7.26191e+04 -3.71747e+04 3.24677e+02 -6.48761e+01 Constr. rmsd 3.47617e-06 DD step 966999 vol min/aver 0.504 load imb.: force 8.2% pme mesh/force 1.047 Step Time 967000 1934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65502e+03 2.52759e+04 1.63452e+04 2.01244e+02 2.51969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50634e+04 -2.47435e+03 -1.43433e+05 4.40395e+02 -1.31533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86537e+04 -7.28794e+04 -3.72505e+04 3.23241e+02 -4.72877e+02 Constr. rmsd 3.36547e-06 DD step 967999 vol min/aver 0.482 load imb.: force 7.2% pme mesh/force 1.070 Step Time 968000 1936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60844e+03 2.56066e+04 1.64162e+04 1.64119e+02 2.41832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51975e+04 -3.16939e+03 -1.42712e+05 4.38035e+02 -1.31427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88396e+04 -7.25873e+04 -3.73360e+04 3.24266e+02 -4.07361e+02 Constr. rmsd 3.34608e-06 DD step 968999 vol min/aver 0.499 load imb.: force 7.3% pme mesh/force 1.059 Step Time 969000 1938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60919e+03 2.52385e+04 1.63573e+04 2.16736e+02 2.58694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50543e+04 -2.15338e+03 -1.43930e+05 4.88502e+02 -1.31640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85894e+04 -7.30510e+04 -3.74336e+04 3.22887e+02 -3.41234e+02 Constr. rmsd 3.52665e-06 DD step 969999 vol min/aver 0.523 load imb.: force 6.2% pme mesh/force 1.061 Step Time 970000 1940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41192e+03 2.56974e+04 1.63864e+04 1.75784e+02 2.45717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53496e+04 -2.42482e+03 -1.43452e+05 4.43513e+02 -1.31654e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83310e+04 -7.33229e+04 -3.71362e+04 3.21463e+02 7.26106e+01 Constr. rmsd 3.43193e-06 DD step 970999 vol min/aver 0.488 load imb.: force 7.9% pme mesh/force 1.056 Step Time 971000 1942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41824e+03 2.58177e+04 1.63862e+04 1.89951e+02 2.52336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55272e+04 -2.30342e+03 -1.43491e+05 4.52460e+02 -1.31534e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83783e+04 -7.31558e+04 -3.70350e+04 3.21724e+02 1.36639e+02 Constr. rmsd 3.40576e-06 DD step 971999 vol min/aver 0.520 load imb.: force 7.2% pme mesh/force 1.036 Step Time 972000 1944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56331e+03 2.61713e+04 1.64519e+04 1.95506e+02 2.44789e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56496e+04 -2.73707e+03 -1.42455e+05 4.47230e+02 -1.30564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92375e+04 -7.13267e+04 -3.71602e+04 3.26458e+02 -1.98933e+02 Constr. rmsd 3.51338e-06 DD step 972999 vol min/aver 0.512 load imb.: force 6.2% pme mesh/force 1.050 Step Time 973000 1946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35326e+03 2.56407e+04 1.64158e+04 1.92293e+02 2.48340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54096e+04 -2.34931e+03 -1.43440e+05 4.38183e+02 -1.31675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89562e+04 -7.27191e+04 -3.71525e+04 3.24908e+02 -2.51924e+02 Constr. rmsd 3.41088e-06 DD step 973999 vol min/aver 0.499 load imb.: force 7.5% pme mesh/force 1.056 Step Time 974000 1948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54689e+03 2.55237e+04 1.66133e+04 1.89276e+02 2.59262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53741e+04 -2.42083e+03 -1.42884e+05 4.31624e+02 -1.30782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88741e+04 -7.19079e+04 -3.70243e+04 3.24456e+02 -1.93445e+02 Constr. rmsd 3.57312e-06 DD step 974999 vol min/aver 0.477 load imb.: force 5.7% pme mesh/force 1.058 Step Time 975000 1950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38711e+03 2.54820e+04 1.63792e+04 2.07219e+02 2.53873e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51655e+04 -2.41498e+03 -1.42607e+05 4.78442e+02 -1.30715e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85746e+04 -7.21402e+04 -3.71714e+04 3.22805e+02 -1.37679e+02 Constr. rmsd 3.60667e-06 DD step 975999 vol min/aver 0.468 load imb.: force 8.2% pme mesh/force 1.057 Step Time 976000 1952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64053e+03 2.55784e+04 1.66155e+04 1.96568e+02 2.56006e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52507e+04 -2.45283e+03 -1.42695e+05 4.43858e+02 -1.30364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90870e+04 -7.12768e+04 -3.70316e+04 3.25629e+02 -1.47940e+02 Constr. rmsd 3.59764e-06 DD step 976999 vol min/aver 0.453 load imb.: force 6.0% pme mesh/force 1.062 Step Time 977000 1954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51096e+03 2.55008e+04 1.64904e+04 1.68815e+02 2.51219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52060e+04 -2.07808e+03 -1.43240e+05 4.36888e+02 -1.30904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90416e+04 -7.18625e+04 -3.69255e+04 3.25379e+02 2.21322e+02 Constr. rmsd 3.48176e-06 DD step 977999 vol min/aver 0.475 load imb.: force 5.1% pme mesh/force 1.042 Step Time 978000 1956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59584e+03 2.58499e+04 1.64473e+04 2.07793e+02 2.59640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52709e+04 -3.04112e+03 -1.42627e+05 4.58345e+02 -1.30783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94840e+04 -7.12991e+04 -3.66691e+04 3.27817e+02 3.14660e+02 Constr. rmsd 3.72712e-06 DD step 978999 vol min/aver 0.461 load imb.: force 5.9% pme mesh/force 1.068 Step Time 979000 1958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53404e+03 2.59665e+04 1.64921e+04 1.96680e+02 2.52707e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52185e+04 -2.60826e+03 -1.43305e+05 4.66211e+02 -1.30949e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87552e+04 -7.21939e+04 -3.66664e+04 3.23801e+02 3.22196e+02 Constr. rmsd 3.49902e-06 DD step 979999 vol min/aver 0.485 load imb.: force 8.4% pme mesh/force 1.014 Step Time 980000 1960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34832e+03 2.56558e+04 1.64871e+04 2.19245e+02 2.55038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52910e+04 -1.83264e+03 -1.43809e+05 4.23145e+02 -1.31248e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88102e+04 -7.24380e+04 -3.65279e+04 3.24104e+02 6.06422e+02 Constr. rmsd 3.41672e-06 DD step 980999 vol min/aver 0.511 load imb.: force 6.3% pme mesh/force 1.053 Step Time 981000 1962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62634e+03 2.57808e+04 1.65255e+04 1.97409e+02 2.47311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54128e+04 -3.14325e+03 -1.41789e+05 4.11931e+02 -1.30330e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92366e+04 -7.10938e+04 -3.66154e+04 3.26454e+02 -3.57103e+02 Constr. rmsd 3.53116e-06 DD step 981999 vol min/aver 0.514 load imb.: force 6.7% pme mesh/force 1.051 Step Time 982000 1964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.24033e+03 2.56262e+04 1.66115e+04 1.72559e+02 2.55945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53193e+04 -2.99853e+03 -1.42770e+05 4.84160e+02 -1.31394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88229e+04 -7.25709e+04 -3.64177e+04 3.24174e+02 6.45858e+01 Constr. rmsd 3.59373e-06 DD step 982999 vol min/aver 0.535 load imb.: force 7.9% pme mesh/force 1.041 Step Time 983000 1966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37133e+03 2.58696e+04 1.64493e+04 1.92446e+02 2.51176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51983e+04 -1.97562e+03 -1.43644e+05 4.58411e+02 -1.30965e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92957e+04 -7.16690e+04 -3.65535e+04 3.26779e+02 6.00776e+02 Constr. rmsd 3.72020e-06 DD step 983999 vol min/aver 0.508 load imb.: force 6.7% pme mesh/force 1.057 Step Time 984000 1968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32550e+03 2.52767e+04 1.64367e+04 1.76159e+02 2.55799e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52562e+04 -2.63930e+03 -1.43606e+05 4.42293e+02 -1.32286e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83543e+04 -7.39318e+04 -3.65616e+04 3.21592e+02 1.32123e+02 Constr. rmsd 3.40627e-06 DD step 984999 vol min/aver 0.491 load imb.: force 6.6% pme mesh/force 1.054 Step Time 985000 1970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29324e+03 2.56615e+04 1.65650e+04 2.25287e+02 2.57852e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55788e+04 -2.44223e+03 -1.43169e+05 4.04427e+02 -1.31462e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87961e+04 -7.26661e+04 -3.65235e+04 3.24026e+02 1.45104e+02 Constr. rmsd 3.53309e-06 DD step 985999 vol min/aver 0.523 load imb.: force 5.4% pme mesh/force 1.060 Step Time 986000 1972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57656e+03 2.54659e+04 1.63405e+04 1.83570e+02 2.48108e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53067e+04 -1.89929e+03 -1.44125e+05 4.38692e+02 -1.31845e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82840e+04 -7.35609e+04 -3.67066e+04 3.21204e+02 -2.43404e+02 Constr. rmsd 3.54458e-06 DD step 986999 vol min/aver 0.470 load imb.: force 6.2% pme mesh/force 1.044 Step Time 987000 1974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60192e+03 2.54436e+04 1.66187e+04 1.80056e+02 2.53967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53964e+04 -2.62793e+03 -1.42831e+05 4.74552e+02 -1.30996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91227e+04 -7.18738e+04 -3.64619e+04 3.25826e+02 2.98011e+02 Constr. rmsd 3.57326e-06 DD step 987999 vol min/aver 0.489 load imb.: force 5.4% pme mesh/force 1.073 Step Time 988000 1976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44232e+03 2.56459e+04 1.64443e+04 2.07555e+02 2.47784e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52977e+04 -2.48324e+03 -1.43875e+05 4.79606e+02 -1.31958e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86641e+04 -7.32939e+04 -3.64627e+04 3.23298e+02 -3.16050e+02 Constr. rmsd 3.42942e-06 DD step 988999 vol min/aver 0.465 load imb.: force 5.5% pme mesh/force 1.032 Step Time 989000 1978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47973e+03 2.55786e+04 1.66000e+04 1.89696e+02 2.47042e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53982e+04 -2.55498e+03 -1.43262e+05 4.42277e+02 -1.31455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82524e+04 -7.32022e+04 -3.63072e+04 3.21030e+02 2.04756e+02 Constr. rmsd 3.41999e-06 DD step 989999 vol min/aver 0.482 load imb.: force 7.2% pme mesh/force 1.041 Step Time 990000 1980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48809e+03 2.56240e+04 1.63450e+04 2.07598e+02 2.47734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52204e+04 -2.42715e+03 -1.43529e+05 4.36440e+02 -1.31598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88454e+04 -7.27528e+04 -3.61637e+04 3.24298e+02 5.58991e+02 Constr. rmsd 3.57074e-06 DD step 990999 vol min/aver 0.462 load imb.: force 8.4% pme mesh/force 1.035 Step Time 991000 1982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41852e+03 2.54806e+04 1.65529e+04 1.83903e+02 2.53138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50874e+04 -2.65660e+03 -1.43847e+05 4.69806e+02 -1.31953e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86649e+04 -7.32886e+04 -3.60861e+04 3.23303e+02 4.45871e+01 Constr. rmsd 3.48468e-06 DD step 991999 vol min/aver 0.502 load imb.: force 5.2% pme mesh/force 1.059 Step Time 992000 1984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65701e+03 2.54414e+04 1.66324e+04 1.72440e+02 2.50814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51106e+04 -2.49106e+03 -1.43565e+05 4.66368e+02 -1.31288e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89829e+04 -7.23056e+04 -3.60288e+04 3.25055e+02 6.22140e+01 Constr. rmsd 3.46426e-06 DD step 992999 vol min/aver 0.494 load imb.: force 5.9% pme mesh/force 1.031 Step Time 993000 1986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60354e+03 2.56891e+04 1.64147e+04 1.91516e+02 2.44808e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48058e+04 -2.82234e+03 -1.42889e+05 4.68189e+02 -1.30702e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.97144e+04 -7.09872e+04 -3.61810e+04 3.29087e+02 1.15962e+02 Constr. rmsd 3.51228e-06 DD step 993999 vol min/aver 0.481 load imb.: force 8.4% pme mesh/force 1.026 Step Time 994000 1988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51405e+03 2.56793e+04 1.65063e+04 2.16127e+02 2.50445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51144e+04 -3.01476e+03 -1.43194e+05 4.16060e+02 -1.31487e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90366e+04 -7.24500e+04 -3.61222e+04 3.25352e+02 1.90641e+01 Constr. rmsd 3.49286e-06 DD step 994999 vol min/aver 0.477 load imb.: force 7.6% pme mesh/force 1.025 Step Time 995000 1990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67397e+03 2.56268e+04 1.66030e+04 1.75825e+02 2.39515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50589e+04 -2.09164e+03 -1.44383e+05 4.60075e+02 -1.31598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84386e+04 -7.31598e+04 -3.61809e+04 3.22056e+02 -3.51712e+02 Constr. rmsd 3.48751e-06 DD step 995999 vol min/aver 0.494 load imb.: force 7.2% pme mesh/force 1.040 Step Time 996000 1992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46573e+03 2.57558e+04 1.63193e+04 1.65816e+02 2.38676e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50417e+04 -2.66855e+03 -1.43328e+05 4.60404e+02 -1.31485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87584e+04 -7.27262e+04 -3.62160e+04 3.23819e+02 -3.86125e+02 Constr. rmsd 3.56873e-06 DD step 996999 vol min/aver 0.495 load imb.: force 7.8% pme mesh/force 1.056 Step Time 997000 1994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50483e+03 2.55917e+04 1.66016e+04 1.69452e+02 2.39845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50594e+04 -2.15485e+03 -1.43331e+05 4.08224e+02 -1.30871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90145e+04 -7.18566e+04 -3.62625e+04 3.25229e+02 -3.55607e+02 Constr. rmsd 3.51657e-06 DD step 997999 vol min/aver 0.469 load imb.: force 8.0% pme mesh/force 1.077 Step Time 998000 1996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37793e+03 2.53036e+04 1.65982e+04 1.95203e+02 2.56717e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48186e+04 -2.42947e+03 -1.43578e+05 4.58805e+02 -1.31325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89385e+04 -7.23862e+04 -3.62148e+04 3.24811e+02 -1.91525e+02 Constr. rmsd 3.44765e-06 DD step 998999 vol min/aver 0.485 load imb.: force 9.5% pme mesh/force 1.044 Step Time 999000 1998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54330e+03 2.52304e+04 1.65618e+04 1.62275e+02 2.54775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50948e+04 -2.77097e+03 -1.44011e+05 4.34241e+02 -1.32397e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91901e+04 -7.32066e+04 -3.62788e+04 3.26198e+02 2.86647e+01 Constr. rmsd 3.60807e-06 DD step 999999 vol min/aver 0.498 load imb.: force 4.9% pme mesh/force 1.078 Step Time 1000000 2000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63354e+03 2.54475e+04 1.65184e+04 1.96403e+02 2.52209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50420e+04 -2.63729e+03 -1.43213e+05 4.43860e+02 -1.31131e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79620e+04 -7.31689e+04 -3.63368e+04 3.19429e+02 -5.68619e+02 Constr. rmsd 3.46009e-06 DD step 1000999 vol min/aver 0.477 load imb.: force 8.1% pme mesh/force 1.040 Step Time 1001000 2002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64231e+03 2.51480e+04 1.63992e+04 1.77887e+02 2.47046e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49370e+04 -2.57719e+03 -1.43392e+05 4.69180e+02 -1.31599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88839e+04 -7.27151e+04 -3.61817e+04 3.24510e+02 -1.22935e+02 Constr. rmsd 3.61466e-06 DD step 1001999 vol min/aver 0.453 load imb.: force 5.4% pme mesh/force 1.049 Step Time 1002000 2004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40784e+03 2.60484e+04 1.67388e+04 1.74568e+02 2.50713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54308e+04 -2.40447e+03 -1.42965e+05 4.99367e+02 -1.30424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91953e+04 -7.12288e+04 -3.59439e+04 3.26226e+02 3.45503e+02 Constr. rmsd 3.33313e-06 DD step 1002999 vol min/aver 0.476 load imb.: force 10.8% pme mesh/force 1.033 Step Time 1003000 2006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45496e+03 2.54554e+04 1.64518e+04 1.86085e+02 2.47511e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50976e+04 -2.37072e+03 -1.43063e+05 4.60723e+02 -1.31047e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82152e+04 -7.28320e+04 -3.59317e+04 3.20825e+02 1.16369e+02 Constr. rmsd 3.36593e-06 DD step 1003999 vol min/aver 0.514 load imb.: force 5.4% pme mesh/force 1.079 Step Time 1004000 2008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46837e+03 2.51699e+04 1.66498e+04 1.88439e+02 2.51205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50981e+04 -2.49763e+03 -1.43789e+05 4.47645e+02 -1.31948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82147e+04 -7.37335e+04 -3.59139e+04 3.20822e+02 1.56045e+02 Constr. rmsd 3.46701e-06 DD step 1004999 vol min/aver 0.494 load imb.: force 7.8% pme mesh/force 1.049 Step Time 1005000 2010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41427e+03 2.54239e+04 1.64537e+04 1.91380e+02 2.48637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55801e+04 -2.58080e+03 -1.42899e+05 4.70657e+02 -1.31620e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78838e+04 -7.37357e+04 -3.59171e+04 3.18999e+02 -1.28064e+02 Constr. rmsd 3.44326e-06 DD step 1005999 vol min/aver 0.483 load imb.: force 5.8% pme mesh/force 1.062 Step Time 1006000 2012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39263e+03 2.49563e+04 1.64701e+04 1.58210e+02 2.51943e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52642e+04 -2.41463e+03 -1.43863e+05 4.49279e+02 -1.32596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78528e+04 -7.47435e+04 -3.59187e+04 3.18827e+02 4.71645e+02 Constr. rmsd 3.47915e-06 DD step 1006999 vol min/aver 0.498 load imb.: force 6.4% pme mesh/force 1.040 Step Time 1007000 2014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53524e+03 2.57482e+04 1.66116e+04 1.84052e+02 2.48901e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51792e+04 -1.86814e+03 -1.44231e+05 4.33924e+02 -1.31276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87317e+04 -7.25442e+04 -3.57177e+04 3.23671e+02 5.18150e+02 Constr. rmsd 3.63519e-06 DD step 1007999 vol min/aver 0.473 load imb.: force 5.7% pme mesh/force 1.058 Step Time 1008000 2016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56933e+03 2.56290e+04 1.66052e+04 1.98070e+02 2.55825e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50445e+04 -2.38655e+03 -1.43140e+05 4.46486e+02 -1.30564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83512e+04 -7.22131e+04 -3.56340e+04 3.21574e+02 3.23996e+02 Constr. rmsd 3.57101e-06 DD step 1008999 vol min/aver 0.470 load imb.: force 6.6% pme mesh/force 1.052 Step Time 1009000 2018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28957e+03 2.55450e+04 1.65001e+04 2.05098e+02 2.57811e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50331e+04 -2.48869e+03 -1.43500e+05 4.55839e+02 -1.31448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87209e+04 -7.27272e+04 -3.56019e+04 3.23612e+02 2.52856e+02 Constr. rmsd 3.53134e-06 DD step 1009999 vol min/aver 0.466 load imb.: force 6.5% pme mesh/force 1.053 Step Time 1010000 2020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75220e+03 2.55705e+04 1.65377e+04 1.68283e+02 2.47174e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53845e+04 -2.30965e+03 -1.43316e+05 4.64179e+02 -1.31045e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88367e+04 -7.22086e+04 -3.54490e+04 3.24250e+02 1.49144e+02 Constr. rmsd 3.46958e-06 DD step 1010999 vol min/aver 0.423 load imb.: force 7.0% pme mesh/force 1.069 Step Time 1011000 2022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47606e+03 2.55583e+04 1.65804e+04 1.66775e+02 2.53829e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53117e+04 -2.12197e+03 -1.43570e+05 4.45943e+02 -1.31237e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87456e+04 -7.24919e+04 -3.57927e+04 3.23748e+02 1.66763e+02 Constr. rmsd 3.55706e-06 DD step 1011999 vol min/aver 0.455 load imb.: force 7.9% pme mesh/force 1.060 Step Time 1012000 2024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66584e+03 2.56662e+04 1.66005e+04 1.72635e+02 2.48664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54180e+04 -2.95734e+03 -1.42303e+05 4.57892e+02 -1.30628e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82592e+04 -7.23692e+04 -3.56408e+04 3.21067e+02 1.57760e+02 Constr. rmsd 3.36312e-06 DD step 1012999 vol min/aver 0.467 load imb.: force 9.6% pme mesh/force 1.034 Step Time 1013000 2026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54578e+03 2.52590e+04 1.66509e+04 1.76621e+02 2.48709e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54747e+04 -2.78936e+03 -1.43230e+05 4.94764e+02 -1.31880e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80551e+04 -7.38251e+04 -3.54727e+04 3.19942e+02 7.59794e+01 Constr. rmsd 3.48473e-06 DD step 1013999 vol min/aver 0.476 load imb.: force 8.6% pme mesh/force 1.035 Step Time 1014000 2028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42206e+03 2.49929e+04 1.65560e+04 2.05555e+02 2.55551e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53331e+04 -2.34696e+03 -1.43456e+05 4.70287e+02 -1.31934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83835e+04 -7.35505e+04 -3.54631e+04 3.21752e+02 2.97823e+02 Constr. rmsd 3.79121e-06 DD step 1014999 vol min/aver 0.476 load imb.: force 5.8% pme mesh/force 1.055 Step Time 1015000 2030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56813e+03 2.53565e+04 1.66559e+04 2.50709e+02 2.59537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51174e+04 -2.23461e+03 -1.43599e+05 4.42891e+02 -1.31082e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82728e+04 -7.28090e+04 -3.51625e+04 3.21142e+02 -4.56617e+01 Constr. rmsd 3.21773e-06 DD step 1015999 vol min/aver 0.449 load imb.: force 7.2% pme mesh/force 1.047 Step Time 1016000 2032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58508e+03 2.52409e+04 1.64343e+04 1.74520e+02 2.56492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53104e+04 -2.11686e+03 -1.44668e+05 4.11617e+02 -1.32684e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82953e+04 -7.43888e+04 -3.51774e+04 3.21266e+02 1.93492e+01 Constr. rmsd 3.40433e-06 DD step 1016999 vol min/aver 0.493 load imb.: force 8.9% pme mesh/force 1.035 Step Time 1017000 2034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46605e+03 2.57372e+04 1.65465e+04 2.28572e+02 2.50977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51948e+04 -2.77194e+03 -1.43450e+05 4.59747e+02 -1.31469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79879e+04 -7.34808e+04 -3.52288e+04 3.19572e+02 -2.80289e+01 Constr. rmsd 3.47409e-06 DD step 1017999 vol min/aver 0.490 load imb.: force 8.2% pme mesh/force 1.049 Step Time 1018000 2036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33767e+03 2.54084e+04 1.65008e+04 2.69782e+02 2.45008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51768e+04 -2.31987e+03 -1.42893e+05 4.79476e+02 -1.30944e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83643e+04 -7.25794e+04 -3.54043e+04 3.21646e+02 -8.22371e+01 Constr. rmsd 3.52459e-06 DD step 1018999 vol min/aver 0.451 load imb.: force 7.6% pme mesh/force 1.055 Step Time 1019000 2038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59684e+03 2.54726e+04 1.66876e+04 1.87605e+02 2.51684e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53447e+04 -2.88161e+03 -1.42842e+05 4.33244e+02 -1.31173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84301e+04 -7.27429e+04 -3.51727e+04 3.22009e+02 6.50515e+00 Constr. rmsd 3.51421e-06 DD step 1019999 vol min/aver 0.493 load imb.: force 8.0% pme mesh/force 1.052 Step Time 1020000 2040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62207e+03 2.57035e+04 1.66308e+04 1.93638e+02 2.66526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50042e+04 -2.77186e+03 -1.43068e+05 4.68003e+02 -1.30561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81389e+04 -7.24218e+04 -3.52224e+04 3.20404e+02 -1.97893e+02 Constr. rmsd 3.32523e-06 DD step 1020999 vol min/aver 0.461 load imb.: force 10.7% pme mesh/force 1.025 Step Time 1021000 2042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57740e+03 2.58366e+04 1.67154e+04 1.93851e+02 2.50339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53556e+04 -2.56180e+03 -1.43138e+05 4.59599e+02 -1.30769e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88783e+04 -7.18908e+04 -3.51762e+04 3.24479e+02 -3.77274e+02 Constr. rmsd 3.54908e-06 DD step 1021999 vol min/aver 0.471 load imb.: force 8.6% pme mesh/force 1.072 Step Time 1022000 2044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57373e+03 2.57597e+04 1.67126e+04 1.67346e+02 2.55410e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50528e+04 -2.91672e+03 -1.42571e+05 4.66812e+02 -1.30306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.95777e+04 -7.07286e+04 -3.52642e+04 3.28334e+02 -2.20524e+02 Constr. rmsd 3.56282e-06 DD step 1022999 vol min/aver 0.456 load imb.: force 8.2% pme mesh/force 1.053 Step Time 1023000 2046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50149e+03 2.54361e+04 1.65567e+04 2.20660e+02 2.60354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48220e+04 -1.91021e+03 -1.43878e+05 4.88334e+02 -1.30803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91094e+04 -7.16938e+04 -3.52776e+04 3.25753e+02 4.37733e+02 Constr. rmsd 3.50298e-06 DD step 1023999 vol min/aver 0.433 load imb.: force 7.7% pme mesh/force 1.059 Step Time 1024000 2048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58809e+03 2.56935e+04 1.64135e+04 2.07788e+02 2.54997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48905e+04 -2.04970e+03 -1.43253e+05 4.27268e+02 -1.30313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89510e+04 -7.13618e+04 -3.51877e+04 3.24880e+02 3.70364e+02 Constr. rmsd 3.36581e-06 DD step 1024999 vol min/aver 0.476 load imb.: force 6.7% pme mesh/force 1.071 Step Time 1025000 2050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28064e+03 2.57407e+04 1.64224e+04 1.74393e+02 2.49919e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51630e+04 -2.47999e+03 -1.43171e+05 4.81555e+02 -1.31215e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86751e+04 -7.25397e+04 -3.51423e+04 3.23359e+02 3.98698e+01 Constr. rmsd 3.61313e-06 DD step 1025999 vol min/aver 0.508 load imb.: force 5.4% pme mesh/force 1.051 Step Time 1026000 2052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43523e+03 2.52867e+04 1.66220e+04 2.16354e+02 2.54612e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51727e+04 -2.81441e+03 -1.42987e+05 4.28420e+02 -1.31439e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88568e+04 -7.25824e+04 -3.51048e+04 3.24361e+02 -4.53463e+02 Constr. rmsd 3.53531e-06 DD step 1026999 vol min/aver 0.497 load imb.: force 7.7% pme mesh/force 1.027 Step Time 1027000 2054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54602e+03 2.54265e+04 1.66304e+04 1.95581e+02 2.75886e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51610e+04 -2.00296e+03 -1.43803e+05 4.68202e+02 -1.30942e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85050e+04 -7.24366e+04 -3.51211e+04 3.22422e+02 4.42067e+02 Constr. rmsd 3.40411e-06 DD step 1027999 vol min/aver 0.506 load imb.: force 5.2% pme mesh/force 1.056 Step Time 1028000 2056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62890e+03 2.55029e+04 1.65439e+04 1.61340e+02 2.50167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53129e+04 -2.47610e+03 -1.43075e+05 4.37915e+02 -1.31087e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82730e+04 -7.28145e+04 -3.51168e+04 3.21143e+02 -3.89403e+02 Constr. rmsd 3.28356e-06 DD step 1028999 vol min/aver 0.493 load imb.: force 7.0% pme mesh/force 1.066 Step Time 1029000 2058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64965e+03 2.56842e+04 1.65167e+04 1.64012e+02 2.52995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53786e+04 -2.43303e+03 -1.42856e+05 4.40730e+02 -1.30682e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93561e+04 -7.13262e+04 -3.51461e+04 3.27112e+02 2.65616e+02 Constr. rmsd 3.63687e-06 DD step 1029999 vol min/aver 0.486 load imb.: force 4.7% pme mesh/force 1.060 Step Time 1030000 2060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47315e+03 2.57359e+04 1.66022e+04 1.71693e+02 2.51570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53171e+04 -2.95078e+03 -1.42575e+05 4.46816e+02 -1.30898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91770e+04 -7.17208e+04 -3.49684e+04 3.26125e+02 -4.08077e+02 Constr. rmsd 3.46612e-06 DD step 1030999 vol min/aver 0.495 load imb.: force 7.1% pme mesh/force 1.050 Step Time 1031000 2062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44748e+03 2.53609e+04 1.65317e+04 1.99715e+02 2.62315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51069e+04 -1.93086e+03 -1.44064e+05 4.51032e+02 -1.31488e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81107e+04 -7.33776e+04 -3.48786e+04 3.20249e+02 3.47026e+02 Constr. rmsd 3.46728e-06 DD step 1031999 vol min/aver 0.517 load imb.: force 9.1% pme mesh/force 1.061 Step Time 1032000 2064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47841e+03 2.52818e+04 1.65590e+04 2.14270e+02 2.49063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53020e+04 -2.14067e+03 -1.43606e+05 4.47802e+02 -1.31577e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94886e+04 -7.20880e+04 -3.49318e+04 3.27843e+02 4.46913e+02 Constr. rmsd 3.42184e-06 DD step 1032999 vol min/aver 0.504 load imb.: force 6.1% pme mesh/force 1.049 Step Time 1033000 2066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68514e+03 2.58394e+04 1.66584e+04 1.53371e+02 2.47703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50521e+04 -2.44529e+03 -1.43330e+05 4.29939e+02 -1.30584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92756e+04 -7.13082e+04 -3.48239e+04 3.26668e+02 -5.60578e+02 Constr. rmsd 3.58372e-06 DD step 1033999 vol min/aver 0.540 load imb.: force 8.6% pme mesh/force 1.052 Step Time 1034000 2068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50873e+03 2.57050e+04 1.67484e+04 1.75141e+02 2.56190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55340e+04 -2.38222e+03 -1.42775e+05 4.40188e+02 -1.30551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94999e+04 -7.10516e+04 -3.48851e+04 3.27905e+02 -3.13213e+02 Constr. rmsd 3.57341e-06 DD step 1034999 vol min/aver 0.535 load imb.: force 8.7% pme mesh/force 1.060 Step Time 1035000 2070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60011e+03 2.56161e+04 1.67150e+04 2.08277e+02 2.58113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52813e+04 -2.71775e+03 -1.42608e+05 4.73889e+02 -1.30412e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86928e+04 -7.17197e+04 -3.49597e+04 3.23457e+02 -1.72202e+02 Constr. rmsd 3.43848e-06 DD step 1035999 vol min/aver 0.511 load imb.: force 6.9% pme mesh/force 1.046 Step Time 1036000 2072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59334e+03 2.51329e+04 1.66219e+04 1.74242e+02 2.43801e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49772e+04 -2.52095e+03 -1.43508e+05 4.53019e+02 -1.31593e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86077e+04 -7.29853e+04 -3.48945e+04 3.22988e+02 -6.48659e+02 Constr. rmsd 3.39490e-06 DD step 1036999 vol min/aver 0.477 load imb.: force 5.1% pme mesh/force 1.056 Step Time 1037000 2074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44490e+03 2.55176e+04 1.65907e+04 2.13661e+02 2.53405e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53813e+04 -1.09946e+03 -1.44860e+05 4.24010e+02 -1.31616e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88556e+04 -7.27606e+04 -3.46979e+04 3.24354e+02 3.74097e+02 Constr. rmsd 3.42354e-06 DD step 1037999 vol min/aver 0.538 load imb.: force 8.7% pme mesh/force 1.017 Step Time 1038000 2076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42612e+03 2.51812e+04 1.66035e+04 1.99798e+02 2.52471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54142e+04 -2.61498e+03 -1.43051e+05 4.72408e+02 -1.31672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82404e+04 -7.34319e+04 -3.46141e+04 3.20964e+02 -4.31113e+01 Constr. rmsd 3.40283e-06 DD step 1038999 vol min/aver 0.529 load imb.: force 6.6% pme mesh/force 1.051 Step Time 1039000 2078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37511e+03 2.55309e+04 1.66057e+04 1.82115e+02 2.50297e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56373e+04 -2.04480e+03 -1.43444e+05 4.71438e+02 -1.31458e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87959e+04 -7.26624e+04 -3.46756e+04 3.24025e+02 1.79258e+02 Constr. rmsd 3.35178e-06 DD step 1039999 vol min/aver 0.488 load imb.: force 6.1% pme mesh/force 1.073 Step Time 1040000 2080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50608e+03 2.54225e+04 1.66860e+04 2.39860e+02 2.47404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57133e+04 -2.87180e+03 -1.42980e+05 4.20454e+02 -1.31817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86917e+04 -7.31250e+04 -3.46654e+04 3.23451e+02 -5.58084e+02 Constr. rmsd 3.43302e-06 DD step 1040999 vol min/aver 0.428 load imb.: force 6.7% pme mesh/force 1.050 Step Time 1041000 2082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41210e+03 2.55787e+04 1.64773e+04 1.66099e+02 2.61600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52788e+04 -2.57630e+03 -1.42439e+05 4.90876e+02 -1.30553e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88778e+04 -7.16753e+04 -3.46768e+04 3.24476e+02 4.15020e+02 Constr. rmsd 3.31955e-06 DD step 1041999 vol min/aver 0.404 load imb.: force 6.3% pme mesh/force 1.070 Step Time 1042000 2084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44653e+03 2.54895e+04 1.66239e+04 2.07130e+02 2.42053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52761e+04 -2.91781e+03 -1.42576e+05 4.48468e+02 -1.31134e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92461e+04 -7.18879e+04 -3.45959e+04 3.26506e+02 -4.05742e+02 Constr. rmsd 3.48529e-06 DD step 1042999 vol min/aver 0.448 load imb.: force 6.7% pme mesh/force 1.056 Step Time 1043000 2086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45223e+03 2.54062e+04 1.67081e+04 1.58959e+02 2.42951e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52117e+04 -2.87340e+03 -1.42351e+05 4.50839e+02 -1.30831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85371e+04 -7.22937e+04 -3.46290e+04 3.22599e+02 -1.03792e+01 Constr. rmsd 3.43508e-06 DD step 1043999 vol min/aver 0.448 load imb.: force 6.7% pme mesh/force 1.043 Step Time 1044000 2088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41694e+03 2.51605e+04 1.64845e+04 1.64327e+02 2.51342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50997e+04 -1.83630e+03 -1.44047e+05 4.48377e+02 -1.31794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80463e+04 -7.37482e+04 -3.46891e+04 3.19894e+02 3.47038e+02 Constr. rmsd 3.32179e-06 DD step 1044999 vol min/aver 0.512 load imb.: force 7.2% pme mesh/force 1.045 Step Time 1045000 2090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28235e+03 2.53273e+04 1.65918e+04 2.14876e+02 2.58989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50798e+04 -3.14788e+03 -1.42956e+05 4.28501e+02 -1.31749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88198e+04 -7.29297e+04 -3.47015e+04 3.24156e+02 -4.01688e+02 Constr. rmsd 3.58529e-06 DD step 1045999 vol min/aver 0.446 load imb.: force 7.7% pme mesh/force 1.031 Step Time 1046000 2092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38211e+03 2.55465e+04 1.66701e+04 2.03434e+02 2.55318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51982e+04 -2.47459e+03 -1.43467e+05 4.74254e+02 -1.31311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82328e+04 -7.30779e+04 -3.46491e+04 3.20922e+02 2.76616e+02 Constr. rmsd 3.51569e-06 DD step 1046999 vol min/aver 0.453 load imb.: force 8.4% pme mesh/force 1.025 Step Time 1047000 2094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47058e+03 2.53499e+04 1.66561e+04 1.77142e+02 2.52384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51941e+04 -2.67658e+03 -1.43305e+05 4.53305e+02 -1.31544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82639e+04 -7.32806e+04 -3.44934e+04 3.21093e+02 -4.51985e+01 Constr. rmsd 3.49943e-06 DD step 1047999 vol min/aver 0.486 load imb.: force 6.4% pme mesh/force 1.047 Step Time 1048000 2096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35823e+03 2.52826e+04 1.64959e+04 2.34456e+02 2.52175e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53361e+04 -2.42623e+03 -1.43372e+05 4.74241e+02 -1.31768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83630e+04 -7.34046e+04 -3.44596e+04 3.21639e+02 1.05478e+02 Constr. rmsd 3.59837e-06 DD step 1048999 vol min/aver 0.479 load imb.: force 8.3% pme mesh/force 1.043 Step Time 1049000 2098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38523e+03 2.52832e+04 1.65219e+04 1.73915e+02 2.57544e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53205e+04 -2.30787e+03 -1.43700e+05 4.71183e+02 -1.31918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.74858e+04 -7.44319e+04 -3.42451e+04 3.16805e+02 -5.98883e+01 Constr. rmsd 3.46413e-06 DD step 1049999 vol min/aver 0.518 load imb.: force 6.1% pme mesh/force 1.069 Step Time 1050000 2100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53242e+03 2.52426e+04 1.64851e+04 1.94243e+02 2.51126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52463e+04 -2.14289e+03 -1.43903e+05 4.50990e+02 -1.31876e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80660e+04 -7.38096e+04 -3.42357e+04 3.20002e+02 3.87482e+02 Constr. rmsd 3.46382e-06 DD step 1050999 vol min/aver 0.543 load imb.: force 6.6% pme mesh/force 1.045 Step Time 1051000 2102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61351e+03 2.51806e+04 1.64656e+04 1.90005e+02 2.61084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51605e+04 -2.11501e+03 -1.44162e+05 4.94554e+02 -1.31882e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80479e+04 -7.38344e+04 -3.42681e+04 3.19903e+02 -2.32442e+01 Constr. rmsd 3.56973e-06 DD step 1051999 vol min/aver 0.498 load imb.: force 8.9% pme mesh/force 1.050 Step Time 1052000 2104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28271e+03 2.54009e+04 1.64251e+04 2.37634e+02 2.57237e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51666e+04 -2.64949e+03 -1.43789e+05 4.75997e+02 -1.32210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.73985e+04 -7.48117e+04 -3.41427e+04 3.16324e+02 -1.54445e+02 Constr. rmsd 3.40739e-06 DD step 1052999 vol min/aver 0.485 load imb.: force 8.5% pme mesh/force 1.035 Step Time 1053000 2106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42183e+03 2.52040e+04 1.65864e+04 1.98612e+02 2.62034e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51090e+04 -2.06475e+03 -1.44154e+05 4.52553e+02 -1.31844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89387e+04 -7.29051e+04 -3.40355e+04 3.24812e+02 7.53672e+02 Constr. rmsd 3.51459e-06 DD step 1053999 vol min/aver 0.463 load imb.: force 6.1% pme mesh/force 1.039 Step Time 1054000 2108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50197e+03 2.53553e+04 1.66444e+04 1.86317e+02 2.56945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51630e+04 -3.17143e+03 -1.43248e+05 4.42176e+02 -1.31883e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81576e+04 -7.37256e+04 -3.39504e+04 3.20507e+02 -3.59370e+02 Constr. rmsd 3.44336e-06 DD step 1054999 vol min/aver 0.494 load imb.: force 6.5% pme mesh/force 1.044 Step Time 1055000 2110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50613e+03 2.55848e+04 1.65154e+04 1.98742e+02 2.52755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53304e+04 -1.90326e+03 -1.43499e+05 4.29906e+02 -1.30971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87280e+04 -7.22426e+04 -3.39700e+04 3.23651e+02 3.09976e+02 Constr. rmsd 3.34702e-06 DD step 1055999 vol min/aver 0.492 load imb.: force 6.4% pme mesh/force 1.064 Step Time 1056000 2112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63470e+03 2.53527e+04 1.65753e+04 2.20968e+02 2.53004e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52565e+04 -2.20133e+03 -1.43132e+05 4.65255e+02 -1.30811e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90678e+04 -7.17430e+04 -3.39781e+04 3.25523e+02 -3.43592e+01 Constr. rmsd 3.59755e-06 DD step 1056999 vol min/aver 0.469 load imb.: force 19.8% pme mesh/force 1.017 Step Time 1057000 2114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72261e+03 2.56550e+04 1.64601e+04 1.63362e+02 2.56429e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48802e+04 -2.89470e+03 -1.42973e+05 4.58192e+02 -1.30724e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87646e+04 -7.19598e+04 -3.40533e+04 3.23853e+02 -2.87265e+02 Constr. rmsd 3.44942e-06 DD step 1057999 vol min/aver 0.480 load imb.: force 10.1% pme mesh/force 1.042 Step Time 1058000 2116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57794e+03 2.53996e+04 1.64059e+04 1.95899e+02 2.53626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50374e+04 -1.87319e+03 -1.44529e+05 4.81968e+02 -1.31842e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78521e+04 -7.39900e+04 -3.40850e+04 3.18824e+02 -8.38506e+01 Constr. rmsd 3.37064e-06 DD step 1058999 vol min/aver 0.483 load imb.: force 6.5% pme mesh/force 1.074 Step Time 1059000 2118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55267e+03 2.52368e+04 1.64462e+04 1.82679e+02 2.58043e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50689e+04 -2.31254e+03 -1.43140e+05 4.81470e+02 -1.31041e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86176e+04 -7.24238e+04 -3.39683e+04 3.23043e+02 -2.62043e+02 Constr. rmsd 3.58130e-06 DD step 1059999 vol min/aver 0.452 load imb.: force 6.5% pme mesh/force 1.052 Step Time 1060000 2120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61274e+03 2.57536e+04 1.64013e+04 2.06949e+02 2.51391e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50526e+04 -2.53046e+03 -1.42988e+05 4.43855e+02 -1.30639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84664e+04 -7.21722e+04 -3.38070e+04 3.22209e+02 -6.62717e+01 Constr. rmsd 3.55256e-06 DD step 1060999 vol min/aver 0.470 load imb.: force 6.4% pme mesh/force 1.045 Step Time 1061000 2122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38443e+03 2.52457e+04 1.64788e+04 1.94732e+02 2.59014e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48612e+04 -1.87044e+03 -1.44554e+05 4.51309e+02 -1.31941e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90978e+04 -7.28433e+04 -3.36107e+04 3.25689e+02 2.61683e+02 Constr. rmsd 3.42358e-06 DD step 1061999 vol min/aver 0.526 load imb.: force 7.1% pme mesh/force 1.055 Step Time 1062000 2124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55069e+03 2.55360e+04 1.65492e+04 1.59106e+02 2.53734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50198e+04 -2.91567e+03 -1.42349e+05 4.29707e+02 -1.30522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94422e+04 -7.10802e+04 -3.37456e+04 3.27587e+02 1.84733e+02 Constr. rmsd 3.63638e-06 DD step 1062999 vol min/aver 0.492 load imb.: force 7.5% pme mesh/force 1.059 Step Time 1063000 2126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49600e+03 2.55026e+04 1.65673e+04 2.07331e+02 2.60287e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50612e+04 -3.21554e+03 -1.42239e+05 4.14372e+02 -1.30725e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80415e+04 -7.26835e+04 -3.36764e+04 3.19867e+02 5.73567e+01 Constr. rmsd 3.57383e-06 DD step 1063999 vol min/aver 0.537 load imb.: force 6.9% pme mesh/force 1.048 Step Time 1064000 2128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38412e+03 2.57675e+04 1.65384e+04 1.90435e+02 2.50769e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53271e+04 -2.05347e+03 -1.43445e+05 4.76018e+02 -1.30961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89373e+04 -7.20240e+04 -3.37166e+04 3.24804e+02 2.06025e+02 Constr. rmsd 3.76154e-06 DD step 1064999 vol min/aver 0.523 load imb.: force 6.5% pme mesh/force 1.048 Step Time 1065000 2130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43327e+03 2.56578e+04 1.64322e+04 1.42849e+02 2.48011e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50502e+04 -2.38623e+03 -1.43903e+05 4.44155e+02 -1.31749e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80408e+04 -7.37082e+04 -3.35641e+04 3.19863e+02 3.20512e+01 Constr. rmsd 3.45847e-06 DD step 1065999 vol min/aver 0.542 load imb.: force 10.5% pme mesh/force 1.020 Step Time 1066000 2132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39388e+03 2.53872e+04 1.64988e+04 1.59389e+02 2.48706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51683e+04 -2.41363e+03 -1.43417e+05 4.83400e+02 -1.31589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80906e+04 -7.34984e+04 -3.36075e+04 3.20138e+02 -8.61567e+01 Constr. rmsd 3.38884e-06 DD step 1066999 vol min/aver 0.498 load imb.: force 6.4% pme mesh/force 1.041 Step Time 1067000 2134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46541e+03 2.52126e+04 1.65930e+04 2.00911e+02 2.54602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48842e+04 -2.00909e+03 -1.44338e+05 4.49061e+02 -1.31764e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85028e+04 -7.32616e+04 -3.35305e+04 3.22410e+02 3.36177e+02 Constr. rmsd 3.44071e-06 DD step 1067999 vol min/aver 0.486 load imb.: force 6.1% pme mesh/force 1.044 Step Time 1068000 2136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39578e+03 2.51963e+04 1.66160e+04 1.91265e+02 2.53098e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48754e+04 -2.63541e+03 -1.43379e+05 4.60179e+02 -1.31500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80578e+04 -7.34420e+04 -3.37103e+04 3.19957e+02 -2.83516e+02 Constr. rmsd 3.60908e-06 DD step 1068999 vol min/aver 0.465 load imb.: force 6.2% pme mesh/force 1.055 Step Time 1069000 2138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51894e+03 2.54417e+04 1.66161e+04 1.54282e+02 2.57246e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48338e+04 -1.72456e+03 -1.44115e+05 4.46431e+02 -1.30923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93661e+04 -7.15569e+04 -3.37644e+04 3.27167e+02 1.05303e+02 Constr. rmsd 3.50114e-06 DD step 1069999 vol min/aver 0.438 load imb.: force 6.4% pme mesh/force 1.042 Step Time 1070000 2140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38456e+03 2.55686e+04 1.64289e+04 2.13271e+02 2.58481e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50693e+04 -2.13567e+03 -1.43825e+05 4.47098e+02 -1.31402e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86454e+04 -7.27569e+04 -3.35631e+04 3.23196e+02 3.42967e+02 Constr. rmsd 3.43412e-06 DD step 1070999 vol min/aver 0.469 load imb.: force 6.7% pme mesh/force 1.054 Step Time 1071000 2142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56815e+03 2.55567e+04 1.66473e+04 1.64765e+02 2.69750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48081e+04 -2.83764e+03 -1.42686e+05 4.84649e+02 -1.30213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82061e+04 -7.20065e+04 -3.34716e+04 3.20775e+02 1.44880e+01 Constr. rmsd 3.46633e-06 DD step 1071999 vol min/aver 0.468 load imb.: force 6.2% pme mesh/force 1.046 Step Time 1072000 2144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56702e+03 2.55207e+04 1.64933e+04 1.97642e+02 2.50712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51359e+04 -3.27268e+03 -1.41937e+05 4.53475e+02 -1.30606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91826e+04 -7.14235e+04 -3.35636e+04 3.26156e+02 -3.14816e+02 Constr. rmsd 3.56076e-06 DD step 1072999 vol min/aver 0.459 load imb.: force 7.4% pme mesh/force 1.063 Step Time 1073000 2146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35906e+03 2.54731e+04 1.66840e+04 1.92776e+02 2.66403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51597e+04 -2.33949e+03 -1.42856e+05 4.59700e+02 -1.30522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86032e+04 -7.19193e+04 -3.36209e+04 3.22963e+02 2.97154e+01 Constr. rmsd 3.68850e-06 DD step 1073999 vol min/aver 0.509 load imb.: force 8.0% pme mesh/force 1.060 Step Time 1074000 2148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44942e+03 2.51828e+04 1.65485e+04 1.77366e+02 2.54099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50858e+04 -1.97100e+03 -1.43572e+05 4.45140e+02 -1.31284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83228e+04 -7.29614e+04 -3.35749e+04 3.21418e+02 2.14412e+02 Constr. rmsd 3.55437e-06 DD step 1074999 vol min/aver 0.471 load imb.: force 6.4% pme mesh/force 1.056 Step Time 1075000 2150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46063e+03 2.56453e+04 1.66210e+04 1.84280e+02 2.58319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52959e+04 -2.08844e+03 -1.43523e+05 4.74821e+02 -1.30938e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86175e+04 -7.23209e+04 -3.35892e+04 3.23042e+02 -1.07718e+02 Constr. rmsd 3.46582e-06 DD step 1075999 vol min/aver 0.475 load imb.: force 8.9% pme mesh/force 1.038 Step Time 1076000 2152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48755e+03 2.54165e+04 1.67138e+04 1.94624e+02 2.59527e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54244e+04 -1.96262e+03 -1.43723e+05 4.47914e+02 -1.31254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78791e+04 -7.33749e+04 -3.33758e+04 3.18972e+02 -1.32438e+02 Constr. rmsd 3.43200e-06 DD step 1076999 vol min/aver 0.437 load imb.: force 4.8% pme mesh/force 1.063 Step Time 1077000 2154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38918e+03 2.54284e+04 1.65785e+04 1.94265e+02 2.56038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51964e+04 -2.80808e+03 -1.42960e+05 4.62568e+02 -1.31351e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88990e+04 -7.24523e+04 -3.34711e+04 3.24593e+02 -3.22765e+02 Constr. rmsd 3.47642e-06 DD step 1077999 vol min/aver 0.455 load imb.: force 8.8% pme mesh/force 1.030 Step Time 1078000 2156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38042e+03 2.52589e+04 1.67210e+04 2.00537e+02 2.58814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53621e+04 -1.84466e+03 -1.43869e+05 4.48311e+02 -1.31479e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87860e+04 -7.26930e+04 -3.34175e+04 3.23970e+02 -3.99544e+01 Constr. rmsd 3.57188e-06 DD step 1078999 vol min/aver 0.467 load imb.: force 7.5% pme mesh/force 1.040 Step Time 1079000 2158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48593e+03 2.55250e+04 1.65828e+04 1.63630e+02 2.54713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56861e+04 -2.65648e+03 -1.42719e+05 4.58443e+02 -1.31298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80831e+04 -7.32153e+04 -3.33224e+04 3.20097e+02 -1.51735e+02 Constr. rmsd 3.36369e-06 DD step 1079999 vol min/aver 0.513 load imb.: force 5.2% pme mesh/force 1.054 Step Time 1080000 2160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58372e+03 2.51043e+04 1.64735e+04 1.85511e+02 2.61670e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52219e+04 -1.87650e+03 -1.43802e+05 4.51348e+02 -1.31485e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.77875e+04 -7.36978e+04 -3.32594e+04 3.18468e+02 -2.68047e+02 Constr. rmsd 3.30843e-06 DD step 1080999 vol min/aver 0.536 load imb.: force 6.6% pme mesh/force 1.043 Step Time 1081000 2162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52193e+03 2.58735e+04 1.66383e+04 1.88554e+02 2.49141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51343e+04 -1.73327e+03 -1.43694e+05 4.54108e+02 -1.30393e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85007e+04 -7.18925e+04 -3.30006e+04 3.22398e+02 3.19390e+02 Constr. rmsd 3.46833e-06 DD step 1081999 vol min/aver 0.499 load imb.: force 6.3% pme mesh/force 1.045 Step Time 1082000 2164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43550e+03 2.55599e+04 1.66632e+04 1.79016e+02 2.45129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52642e+04 -2.31434e+03 -1.43630e+05 4.73858e+02 -1.31446e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82737e+04 -7.31718e+04 -3.31349e+04 3.21147e+02 -5.94339e+01 Constr. rmsd 3.45597e-06 DD step 1082999 vol min/aver 0.525 load imb.: force 9.9% pme mesh/force 1.037 Step Time 1083000 2166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37035e+03 2.58123e+04 1.65156e+04 1.74074e+02 2.57727e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55138e+04 -2.76037e+03 -1.42470e+05 4.54581e+02 -1.30840e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82827e+04 -7.25575e+04 -3.30077e+04 3.21197e+02 3.62842e+02 Constr. rmsd 3.49119e-06 DD step 1083999 vol min/aver 0.497 load imb.: force 6.9% pme mesh/force 1.048 Step Time 1084000 2168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45752e+03 2.55673e+04 1.66730e+04 1.86526e+02 2.54912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54576e+04 -2.16557e+03 -1.43343e+05 4.77668e+02 -1.31055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80528e+04 -7.30024e+04 -3.29533e+04 3.19930e+02 9.36169e+00 Constr. rmsd 3.69347e-06 DD step 1084999 vol min/aver 0.500 load imb.: force 6.8% pme mesh/force 1.031 Step Time 1085000 2170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76371e+03 2.55480e+04 1.65347e+04 2.01430e+02 2.59182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56004e+04 -1.66449e+03 -1.44047e+05 4.67945e+02 -1.31204e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86047e+04 -7.25995e+04 -3.28813e+04 3.22971e+02 7.94931e+02 Constr. rmsd 3.46534e-06 DD step 1085999 vol min/aver 0.510 load imb.: force 7.9% pme mesh/force 1.059 Step Time 1086000 2172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49322e+03 2.58863e+04 1.63530e+04 1.78140e+02 2.48576e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54992e+04 -2.72778e+03 -1.42770e+05 4.52548e+02 -1.31148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81987e+04 -7.29489e+04 -3.27123e+04 3.20734e+02 -3.89521e+02 Constr. rmsd 3.47240e-06 DD step 1086999 vol min/aver 0.509 load imb.: force 6.3% pme mesh/force 1.038 Step Time 1087000 2174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64466e+03 2.54115e+04 1.63325e+04 2.14375e+02 2.44148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53742e+04 -2.71903e+03 -1.42232e+05 4.95602e+02 -1.30785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83701e+04 -7.24151e+04 -3.28320e+04 3.21678e+02 -3.27228e+02 Constr. rmsd 3.59455e-06 DD step 1087999 vol min/aver 0.495 load imb.: force 4.4% pme mesh/force 1.061 Step Time 1088000 2176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50631e+03 2.53261e+04 1.64479e+04 1.81548e+02 2.52212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51160e+04 -2.82173e+03 -1.43473e+05 4.53518e+02 -1.31973e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79324e+04 -7.40408e+04 -3.25951e+04 3.19266e+02 -2.71409e+02 Constr. rmsd 3.54769e-06 DD step 1088999 vol min/aver 0.475 load imb.: force 7.3% pme mesh/force 1.050 Step Time 1089000 2178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45268e+03 2.54221e+04 1.65523e+04 1.78697e+02 2.44625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55167e+04 -2.43479e+03 -1.43904e+05 4.91402e+02 -1.32312e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85065e+04 -7.38051e+04 -3.25824e+04 3.22430e+02 5.07785e+01 Constr. rmsd 3.62279e-06 DD step 1089999 vol min/aver 0.455 load imb.: force 4.5% pme mesh/force 1.040 Step Time 1090000 2180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36345e+03 2.55723e+04 1.66213e+04 1.95918e+02 2.48329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53569e+04 -2.23733e+03 -1.44419e+05 4.98928e+02 -1.32278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81009e+04 -7.41770e+04 -3.26220e+04 3.20195e+02 4.19349e+02 Constr. rmsd 3.42385e-06 DD step 1090999 vol min/aver 0.457 load imb.: force 7.9% pme mesh/force 1.028 Step Time 1091000 2182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54238e+03 2.52037e+04 1.64415e+04 1.89470e+02 2.51219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53970e+04 -1.99606e+03 -1.44420e+05 4.53761e+02 -1.32470e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.77265e+04 -7.47434e+04 -3.24835e+04 3.18132e+02 2.38957e+01 Constr. rmsd 3.60238e-06 DD step 1091999 vol min/aver 0.465 load imb.: force 9.2% pme mesh/force 1.027 Step Time 1092000 2184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40276e+03 2.56259e+04 1.66008e+04 1.80825e+02 2.54053e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54273e+04 -2.35160e+03 -1.43677e+05 4.25283e+02 -1.31680e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86641e+04 -7.30159e+04 -3.24023e+04 3.23299e+02 1.57036e+02 Constr. rmsd 3.42211e-06 DD step 1092999 vol min/aver 0.497 load imb.: force 6.8% pme mesh/force 1.050 Step Time 1093000 2186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53317e+03 2.55044e+04 1.64889e+04 2.06490e+02 2.43485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55708e+04 -2.19893e+03 -1.44029e+05 4.53055e+02 -1.32178e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80185e+04 -7.41596e+04 -3.24628e+04 3.19741e+02 -1.11647e+02 Constr. rmsd 3.41660e-06 DD step 1093999 vol min/aver 0.504 load imb.: force 10.0% pme mesh/force 1.009 Step Time 1094000 2188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51967e+03 2.57201e+04 1.66090e+04 2.45946e+02 2.44701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55825e+04 -2.97923e+03 -1.42960e+05 4.46605e+02 -1.31533e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89306e+04 -7.26024e+04 -3.23442e+04 3.24767e+02 -2.50799e+02 Constr. rmsd 3.35797e-06 DD step 1094999 vol min/aver 0.491 load imb.: force 8.0% pme mesh/force 1.032 Step Time 1095000 2190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53728e+03 2.55168e+04 1.64474e+04 1.68952e+02 2.47974e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54081e+04 -2.77635e+03 -1.43342e+05 4.42346e+02 -1.31934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85859e+04 -7.33485e+04 -3.23392e+04 3.22868e+02 -2.07496e+02 Constr. rmsd 3.49370e-06 DD step 1095999 vol min/aver 0.492 load imb.: force 7.8% pme mesh/force 1.042 Step Time 1096000 2192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51566e+03 2.53078e+04 1.64830e+04 1.79533e+02 2.52286e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55842e+04 -2.74684e+03 -1.42461e+05 4.45929e+02 -1.31337e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92706e+04 -7.20667e+04 -3.23570e+04 3.26641e+02 4.37447e+02 Constr. rmsd 3.48426e-06 DD step 1096999 vol min/aver 0.529 load imb.: force 8.7% pme mesh/force 1.040 Step Time 1097000 2194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39277e+03 2.56825e+04 1.67451e+04 2.11794e+02 2.56010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57123e+04 -2.46343e+03 -1.43535e+05 4.42352e+02 -1.31676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86956e+04 -7.29802e+04 -3.21774e+04 3.23472e+02 -1.43092e+02 Constr. rmsd 3.48557e-06 DD step 1097999 vol min/aver 0.518 load imb.: force 9.5% pme mesh/force 1.025 Step Time 1098000 2196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34310e+03 2.56519e+04 1.67396e+04 1.66341e+02 2.64806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56120e+04 -2.30950e+03 -1.43194e+05 4.46647e+02 -1.31120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89265e+04 -7.21931e+04 -3.21753e+04 3.24745e+02 -2.20439e+02 Constr. rmsd 3.61226e-06 DD step 1098999 vol min/aver 0.486 load imb.: force 8.1% pme mesh/force 1.031 Step Time 1099000 2198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62784e+03 2.56120e+04 1.65378e+04 2.11319e+02 2.56962e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57501e+04 -2.16949e+03 -1.42848e+05 4.17207e+02 -1.30792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89611e+04 -7.18307e+04 -3.21791e+04 3.24935e+02 7.92708e+01 Constr. rmsd 3.52313e-06 DD step 1099999 vol min/aver 0.497 load imb.: force 7.9% pme mesh/force 1.049 Step Time 1100000 2200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40179e+03 2.52430e+04 1.66800e+04 1.59051e+02 2.49698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57701e+04 -2.34955e+03 -1.42948e+05 4.34132e+02 -1.31653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90291e+04 -7.26236e+04 -3.23199e+04 3.25310e+02 1.33559e+02 Constr. rmsd 3.48388e-06 DD step 1100999 vol min/aver 0.449 load imb.: force 8.3% pme mesh/force 1.041 Step Time 1101000 2202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41883e+03 2.48312e+04 1.64994e+04 1.96041e+02 2.55268e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53401e+04 -2.31476e+03 -1.43629e+05 4.47095e+02 -1.32338e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81845e+04 -7.41539e+04 -3.23444e+04 3.20655e+02 -1.84823e+02 Constr. rmsd 3.47220e-06 DD step 1101999 vol min/aver 0.477 load imb.: force 10.7% pme mesh/force 1.012 Step Time 1102000 2204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56593e+03 2.52730e+04 1.67160e+04 1.93188e+02 2.54316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.61838e+04 -2.11830e+03 -1.44016e+05 4.31023e+02 -1.32596e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86087e+04 -7.39876e+04 -3.19889e+04 3.22994e+02 -1.72335e+02 Constr. rmsd 3.37046e-06 DD step 1102999 vol min/aver 0.501 load imb.: force 8.4% pme mesh/force 1.052 Step Time 1103000 2206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69761e+03 2.52230e+04 1.67047e+04 1.89158e+02 2.52341e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57068e+04 -2.17331e+03 -1.43699e+05 4.65164e+02 -1.31777e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83470e+04 -7.34295e+04 -3.20072e+04 3.21551e+02 -2.35014e+01 Constr. rmsd 3.48063e-06 DD step 1103999 vol min/aver 0.515 load imb.: force 6.4% pme mesh/force 1.050 Step Time 1104000 2208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37166e+03 2.55842e+04 1.66861e+04 1.82471e+02 2.54121e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54970e+04 -3.51901e+03 -1.42058e+05 4.40352e+02 -1.31268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82117e+04 -7.30563e+04 -3.20184e+04 3.20806e+02 -5.40983e+02 Constr. rmsd 3.46992e-06 DD step 1104999 vol min/aver 0.495 load imb.: force 8.3% pme mesh/force 1.027 Step Time 1105000 2210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35918e+03 2.54515e+04 1.65746e+04 1.78092e+02 2.47215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57680e+04 -2.49102e+03 -1.42883e+05 4.73379e+02 -1.31633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85809e+04 -7.30520e+04 -3.19525e+04 3.22840e+02 1.82117e+02 Constr. rmsd 3.53846e-06 DD step 1105999 vol min/aver 0.481 load imb.: force 6.5% pme mesh/force 1.057 Step Time 1106000 2212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34918e+03 2.54442e+04 1.64822e+04 1.73239e+02 2.47987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56611e+04 -3.17983e+03 -1.42340e+05 4.34731e+02 -1.31817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82386e+04 -7.35786e+04 -3.18748e+04 3.20954e+02 1.08939e+02 Constr. rmsd 3.55935e-06 DD step 1106999 vol min/aver 0.463 load imb.: force 8.4% pme mesh/force 1.046 Step Time 1107000 2214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54202e+03 2.51569e+04 1.66665e+04 1.97667e+02 2.55625e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56781e+04 -2.69145e+03 -1.43184e+05 4.44291e+02 -1.31990e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82888e+04 -7.37013e+04 -3.17711e+04 3.21230e+02 3.42092e+02 Constr. rmsd 3.40155e-06 DD step 1107999 vol min/aver 0.477 load imb.: force 7.8% pme mesh/force 1.034 Step Time 1108000 2216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59857e+03 2.50321e+04 1.67392e+04 1.80854e+02 2.42909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55070e+04 -3.48156e+03 -1.43067e+05 4.45183e+02 -1.32631e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.77014e+04 -7.49293e+04 -3.18989e+04 3.17993e+02 -6.08197e+02 Constr. rmsd 3.26111e-06 DD step 1108999 vol min/aver 0.517 load imb.: force 7.4% pme mesh/force 1.036 Step Time 1109000 2218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60934e+03 2.48581e+04 1.66741e+04 1.83735e+02 2.55942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57073e+04 -2.81000e+03 -1.43313e+05 4.44916e+02 -1.32500e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79406e+04 -7.45596e+04 -3.18942e+04 3.19311e+02 -4.69102e+02 Constr. rmsd 3.50199e-06 DD step 1109999 vol min/aver 0.451 load imb.: force 5.9% pme mesh/force 1.057 Step Time 1110000 2220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43712e+03 2.53561e+04 1.64553e+04 2.15671e+02 2.42041e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56799e+04 -2.05613e+03 -1.44379e+05 4.34357e+02 -1.32796e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81856e+04 -7.46109e+04 -3.17516e+04 3.20661e+02 -9.84178e+01 Constr. rmsd 3.35305e-06 DD step 1110999 vol min/aver 0.476 load imb.: force 7.2% pme mesh/force 1.056 Step Time 1111000 2222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43073e+03 2.55829e+04 1.65896e+04 1.79636e+02 2.42359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55583e+04 -2.63207e+03 -1.43504e+05 4.24005e+02 -1.32064e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80071e+04 -7.40567e+04 -3.17420e+04 3.19678e+02 -3.08899e+02 Constr. rmsd 3.55622e-06 DD step 1111999 vol min/aver 0.482 load imb.: force 6.4% pme mesh/force 1.031 Step Time 1112000 2224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43702e+03 2.52860e+04 1.66180e+04 1.68980e+02 2.51793e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54592e+04 -1.85294e+03 -1.44754e+05 4.63134e+02 -1.32575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81888e+04 -7.43866e+04 -3.16150e+04 3.20679e+02 -3.08089e+01 Constr. rmsd 3.46111e-06 DD step 1112999 vol min/aver 0.460 load imb.: force 8.2% pme mesh/force 1.025 Step Time 1113000 2226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61585e+03 2.54339e+04 1.65263e+04 1.78942e+02 2.41155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57796e+04 -3.32805e+03 -1.43473e+05 4.31471e+02 -1.32983e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84387e+04 -7.45440e+04 -3.16090e+04 3.22057e+02 -5.65337e+02 Constr. rmsd 3.46995e-06 DD step 1113999 vol min/aver 0.485 load imb.: force 8.8% pme mesh/force 1.026 Step Time 1114000 2228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49691e+03 2.59269e+04 1.66012e+04 1.66082e+02 2.48422e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.59406e+04 -3.05880e+03 -1.42081e+05 4.51525e+02 -1.30954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89350e+04 -7.20190e+04 -3.16159e+04 3.24792e+02 -1.08078e+02 Constr. rmsd 3.72053e-06 DD step 1114999 vol min/aver 0.475 load imb.: force 6.3% pme mesh/force 1.040 Step Time 1115000 2230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47087e+03 2.52140e+04 1.67494e+04 1.67700e+02 2.51478e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.58619e+04 -2.24833e+03 -1.43309e+05 4.55261e+02 -1.31847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.97045e+04 -7.21430e+04 -3.15973e+04 3.29032e+02 3.94142e+02 Constr. rmsd 3.55788e-06 DD step 1115999 vol min/aver 0.483 load imb.: force 7.1% pme mesh/force 1.038 Step Time 1116000 2232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49986e+03 2.52289e+04 1.65237e+04 1.72850e+02 2.53485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55590e+04 -2.81955e+03 -1.43263e+05 4.83359e+02 -1.32198e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85799e+04 -7.36180e+04 -3.15679e+04 3.22835e+02 3.64249e+01 Constr. rmsd 3.58483e-06 DD step 1116999 vol min/aver 0.492 load imb.: force 6.1% pme mesh/force 1.051 Step Time 1117000 2234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59798e+03 2.52784e+04 1.65364e+04 2.15530e+02 2.49143e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56973e+04 -2.17993e+03 -1.42944e+05 4.92937e+02 -1.31208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79910e+04 -7.32172e+04 -3.16123e+04 3.19589e+02 -1.29123e+02 Constr. rmsd 3.45486e-06 DD step 1117999 vol min/aver 0.464 load imb.: force 9.8% pme mesh/force 1.017 Step Time 1118000 2236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58600e+03 2.55270e+04 1.64883e+04 1.89026e+02 2.55674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56967e+04 -2.30372e+03 -1.43292e+05 4.23436e+02 -1.31522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84607e+04 -7.30616e+04 -3.16906e+04 3.22178e+02 3.50991e+02 Constr. rmsd 3.54809e-06 DD step 1118999 vol min/aver 0.493 load imb.: force 6.8% pme mesh/force 1.040 Step Time 1119000 2238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51690e+03 2.56854e+04 1.64852e+04 2.10751e+02 2.52116e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54476e+04 -2.21440e+03 -1.43448e+05 4.73631e+02 -1.31217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83062e+04 -7.29107e+04 -3.17065e+04 3.21326e+02 -3.73239e+02 Constr. rmsd 3.51216e-06 DD step 1119999 vol min/aver 0.516 load imb.: force 7.2% pme mesh/force 1.061 Step Time 1120000 2240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51961e+03 2.55337e+04 1.65182e+04 1.71371e+02 2.52076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55777e+04 -2.38156e+03 -1.43411e+05 4.66501e+02 -1.31640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82359e+04 -7.34039e+04 -3.16753e+04 3.20939e+02 -9.76490e+01 Constr. rmsd 3.50461e-06 DD step 1120999 vol min/aver 0.510 load imb.: force 5.5% pme mesh/force 1.051 Step Time 1121000 2242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.77725e+03 2.59439e+04 1.65350e+04 1.91448e+02 2.44394e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56856e+04 -2.66131e+03 -1.42666e+05 4.52749e+02 -1.30668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91979e+04 -7.14705e+04 -3.14327e+04 3.26240e+02 -4.90858e+01 Constr. rmsd 3.48027e-06 DD step 1121999 vol min/aver 0.492 load imb.: force 6.2% pme mesh/force 1.044 Step Time 1122000 2244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50367e+03 2.55445e+04 1.65656e+04 1.45200e+02 2.51426e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53697e+04 -2.47584e+03 -1.43092e+05 4.74699e+02 -1.31190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.98016e+04 -7.13883e+04 -3.14914e+04 3.29568e+02 -2.08080e+02 Constr. rmsd 3.55828e-06 DD step 1122999 vol min/aver 0.489 load imb.: force 9.3% pme mesh/force 1.046 Step Time 1123000 2246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59455e+03 2.57763e+04 1.64599e+04 1.93828e+02 2.45384e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54501e+04 -2.81754e+03 -1.42392e+05 4.84294e+02 -1.30696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86503e+04 -7.20461e+04 -3.13876e+04 3.23223e+02 -1.23841e+02 Constr. rmsd 3.48963e-06 DD step 1123999 vol min/aver 0.513 load imb.: force 7.2% pme mesh/force 1.045 Step Time 1124000 2248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70756e+03 2.54369e+04 1.66169e+04 2.20713e+02 2.47340e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53406e+04 -2.18103e+03 -1.43349e+05 4.38004e+02 -1.30977e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88948e+04 -7.20825e+04 -3.13879e+04 3.24570e+02 -1.71920e+02 Constr. rmsd 3.48761e-06 DD step 1124999 vol min/aver 0.489 load imb.: force 8.1% pme mesh/force 1.039 Step Time 1125000 2250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56044e+03 2.54153e+04 1.65168e+04 2.18600e+02 2.47719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52160e+04 -2.79439e+03 -1.43234e+05 4.51676e+02 -1.31605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88543e+04 -7.27503e+04 -3.12544e+04 3.24347e+02 -3.87116e+02 Constr. rmsd 3.50812e-06 DD step 1125999 vol min/aver 0.497 load imb.: force 7.7% pme mesh/force 1.047 Step Time 1126000 2252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60607e+03 2.57315e+04 1.66558e+04 2.04864e+02 2.56258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53713e+04 -2.33453e+03 -1.43223e+05 4.55693e+02 -1.30712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94910e+04 -7.12210e+04 -3.11677e+04 3.27856e+02 6.20298e+01 Constr. rmsd 3.49097e-06 DD step 1126999 vol min/aver 0.513 load imb.: force 9.6% pme mesh/force 1.012 Step Time 1127000 2254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48582e+03 2.54477e+04 1.64768e+04 2.22187e+02 2.48068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53897e+04 -2.05187e+03 -1.43077e+05 4.77420e+02 -1.30928e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.95841e+04 -7.13443e+04 -3.14011e+04 3.28369e+02 2.78881e+02 Constr. rmsd 3.64268e-06 DD step 1127999 vol min/aver 0.535 load imb.: force 5.9% pme mesh/force 1.068 Step Time 1128000 2256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57366e+03 2.52146e+04 1.65004e+04 2.08932e+02 2.50087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55368e+04 -2.27071e+03 -1.43166e+05 4.84800e+02 -1.31490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87542e+04 -7.27358e+04 -3.11980e+04 3.23795e+02 8.28862e+01 Constr. rmsd 3.55613e-06 DD step 1128999 vol min/aver 0.446 load imb.: force 8.7% pme mesh/force 1.036 Step Time 1129000 2258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32018e+03 2.53661e+04 1.65750e+04 1.55803e+02 2.48574e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56844e+04 -2.42814e+03 -1.42823e+05 4.92973e+02 -1.31540e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89175e+04 -7.26221e+04 -3.12177e+04 3.24695e+02 4.51200e+02 Constr. rmsd 3.47910e-06 DD step 1129999 vol min/aver 0.461 load imb.: force 5.0% pme mesh/force 1.029 Step Time 1130000 2260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53013e+03 2.53148e+04 1.65033e+04 2.05773e+02 2.54627e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53528e+04 -2.39387e+03 -1.43804e+05 4.46045e+02 -1.32004e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78437e+04 -7.41605e+04 -3.10856e+04 3.18777e+02 -1.14357e+01 Constr. rmsd 3.34855e-06 DD step 1130999 vol min/aver 0.458 load imb.: force 6.9% pme mesh/force 1.045 Step Time 1131000 2262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56719e+03 2.54888e+04 1.66879e+04 2.09828e+02 2.52316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55767e+04 -3.14257e+03 -1.43013e+05 4.10995e+02 -1.31844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84512e+04 -7.33930e+04 -3.10653e+04 3.22125e+02 -3.43517e+02 Constr. rmsd 3.45586e-06 DD step 1131999 vol min/aver 0.456 load imb.: force 5.0% pme mesh/force 1.065 Step Time 1132000 2264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56596e+03 2.50963e+04 1.63510e+04 1.87127e+02 2.52376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50397e+04 -2.75763e+03 -1.44170e+05 4.51902e+02 -1.32791e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79944e+04 -7.47967e+04 -3.10575e+04 3.19608e+02 -3.20663e+01 Constr. rmsd 3.26442e-06 DD step 1132999 vol min/aver 0.481 load imb.: force 8.6% pme mesh/force 1.031 Step Time 1133000 2266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41984e+03 2.54087e+04 1.63774e+04 1.93846e+02 2.46572e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51038e+04 -2.77822e+03 -1.43390e+05 4.42373e+02 -1.31964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82631e+04 -7.37012e+04 -3.10652e+04 3.21089e+02 -7.41831e+01 Constr. rmsd 3.48691e-06 DD step 1133999 vol min/aver 0.437 load imb.: force 6.2% pme mesh/force 1.047 Step Time 1134000 2268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49674e+03 2.52130e+04 1.65167e+04 1.73954e+02 2.44732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54224e+04 -2.98950e+03 -1.43951e+05 4.65395e+02 -1.33049e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83869e+04 -7.46624e+04 -3.10335e+04 3.21771e+02 -6.14982e+02 Constr. rmsd 3.57264e-06 DD step 1134999 vol min/aver 0.465 load imb.: force 7.3% pme mesh/force 1.026 Step Time 1135000 2270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58931e+03 2.53726e+04 1.65366e+04 2.30098e+02 2.47187e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52865e+04 -1.82149e+03 -1.44142e+05 4.84504e+02 -1.31565e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88767e+04 -7.26882e+04 -3.08656e+04 3.24471e+02 3.55403e+02 Constr. rmsd 3.43904e-06 DD step 1135999 vol min/aver 0.477 load imb.: force 6.3% pme mesh/force 1.050 Step Time 1136000 2272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43223e+03 2.57704e+04 1.66145e+04 2.13890e+02 2.47172e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54204e+04 -2.21411e+03 -1.43541e+05 4.58045e+02 -1.31214e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.73496e+04 -7.38647e+04 -3.08113e+04 3.16055e+02 1.07676e+02 Constr. rmsd 3.44234e-06 DD step 1136999 vol min/aver 0.487 load imb.: force 5.6% pme mesh/force 1.056 Step Time 1137000 2274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48108e+03 2.52068e+04 1.66619e+04 1.74409e+02 2.59926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54189e+04 -2.60785e+03 -1.43642e+05 4.67152e+02 -1.32078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80312e+04 -7.40469e+04 -3.07034e+04 3.19811e+02 7.21618e+02 Constr. rmsd 3.56067e-06 DD step 1137999 vol min/aver 0.496 load imb.: force 7.0% pme mesh/force 1.044 Step Time 1138000 2276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61218e+03 2.57130e+04 1.64303e+04 2.28563e+02 2.52996e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56280e+04 -2.39835e+03 -1.43394e+05 4.70360e+02 -1.31436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84656e+04 -7.29705e+04 -3.07918e+04 3.22204e+02 -9.56590e+01 Constr. rmsd 3.37597e-06 DD step 1138999 vol min/aver 0.486 load imb.: force 9.1% pme mesh/force 1.034 Step Time 1139000 2278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30756e+03 2.51990e+04 1.63930e+04 2.05511e+02 2.45475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55686e+04 -2.35671e+03 -1.43036e+05 4.84280e+02 -1.31917e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85956e+04 -7.33212e+04 -3.09464e+04 3.22921e+02 -2.85851e+02 Constr. rmsd 3.49790e-06 DD step 1139999 vol min/aver 0.493 load imb.: force 7.9% pme mesh/force 1.032 Step Time 1140000 2280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67575e+03 2.53810e+04 1.66006e+04 1.78814e+02 2.47976e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56337e+04 -2.63367e+03 -1.43346e+05 4.59926e+02 -1.31837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81799e+04 -7.36570e+04 -3.05454e+04 3.20630e+02 1.20651e+02 Constr. rmsd 3.44952e-06 DD step 1140999 vol min/aver 0.471 load imb.: force 10.6% pme mesh/force 1.012 Step Time 1141000 2282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64788e+03 2.52193e+04 1.68058e+04 1.97912e+02 2.50109e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54865e+04 -2.41219e+03 -1.43590e+05 4.43172e+02 -1.31674e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91138e+04 -7.25599e+04 -3.05259e+04 3.25777e+02 3.41762e+02 Constr. rmsd 3.41960e-06 DD step 1141999 vol min/aver 0.537 load imb.: force 5.7% pme mesh/force 1.058 Step Time 1142000 2284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52037e+03 2.55690e+04 1.67272e+04 2.01537e+02 2.58927e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55429e+04 -2.74316e+03 -1.42877e+05 4.66989e+02 -1.31088e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81466e+04 -7.29419e+04 -3.03813e+04 3.20446e+02 2.09366e+02 Constr. rmsd 3.38146e-06 DD step 1142999 vol min/aver 0.495 load imb.: force 5.3% pme mesh/force 1.045 Step Time 1143000 2286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61035e+03 2.53744e+04 1.65450e+04 2.01122e+02 2.42379e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53605e+04 -2.22633e+03 -1.44183e+05 4.61725e+02 -1.32153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87890e+04 -7.33643e+04 -3.04259e+04 3.23987e+02 1.56640e+02 Constr. rmsd 3.46008e-06 DD step 1143999 vol min/aver 0.519 load imb.: force 6.2% pme mesh/force 1.041 Step Time 1144000 2288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49691e+03 2.51219e+04 1.66943e+04 1.90548e+02 2.58241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47550e+04 -2.06634e+03 -1.44273e+05 4.66720e+02 -1.31541e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89755e+04 -7.25657e+04 -3.04720e+04 3.25015e+02 3.62369e+02 Constr. rmsd 3.42788e-06 DD step 1144999 vol min/aver 0.480 load imb.: force 9.4% pme mesh/force 1.028 Step Time 1145000 2290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49083e+03 2.56541e+04 1.67609e+04 1.72309e+02 2.50115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50329e+04 -3.15319e+03 -1.43080e+05 4.58916e+02 -1.31228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79412e+04 -7.32871e+04 -3.05932e+04 3.19314e+02 -1.93863e+02 Constr. rmsd 3.43765e-06 DD step 1145999 vol min/aver 0.518 load imb.: force 5.9% pme mesh/force 1.045 Step Time 1146000 2292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53413e+03 2.50499e+04 1.65720e+04 1.86635e+02 2.55206e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49958e+04 -2.67088e+03 -1.43395e+05 4.40220e+02 -1.31727e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85700e+04 -7.31567e+04 -3.06149e+04 3.22780e+02 -1.53141e+02 Constr. rmsd 3.63834e-06 DD step 1146999 vol min/aver 0.488 load imb.: force 6.8% pme mesh/force 1.045 Step Time 1147000 2294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.27081e+03 2.54893e+04 1.67636e+04 1.81145e+02 2.50726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53546e+04 -3.04385e+03 -1.42366e+05 4.77973e+02 -1.31074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83184e+04 -7.27558e+04 -3.05698e+04 3.21394e+02 2.67749e+01 Constr. rmsd 3.62619e-06 DD step 1147999 vol min/aver 0.496 load imb.: force 6.5% pme mesh/force 1.042 Step Time 1148000 2296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29066e+03 2.60401e+04 1.67537e+04 1.46619e+02 2.49895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53431e+04 -2.66248e+03 -1.43765e+05 4.67790e+02 -1.31573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88025e+04 -7.27704e+04 -3.03984e+04 3.24061e+02 -3.79305e+02 Constr. rmsd 3.54616e-06 DD step 1148999 vol min/aver 0.499 load imb.: force 10.7% pme mesh/force 1.033 Step Time 1149000 2298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65857e+03 2.51797e+04 1.65922e+04 1.69155e+02 2.43698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54858e+04 -1.94980e+03 -1.44435e+05 4.56337e+02 -1.32378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81817e+04 -7.41960e+04 -3.04720e+04 3.20640e+02 -4.67086e+01 Constr. rmsd 3.69020e-06 DD step 1149999 vol min/aver 0.495 load imb.: force 5.9% pme mesh/force 1.044 Step Time 1150000 2300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48210e+03 2.48289e+04 1.65975e+04 1.57687e+02 2.46231e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52491e+04 -2.73241e+03 -1.43743e+05 4.65822e+02 -1.32730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82795e+04 -7.44506e+04 -3.03515e+04 3.21179e+02 -9.37839e+02 Constr. rmsd 3.46079e-06 DD step 1150999 vol min/aver 0.494 load imb.: force 5.0% pme mesh/force 1.047 Step Time 1151000 2302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46921e+03 2.51684e+04 1.66676e+04 2.15928e+02 2.57983e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51602e+04 -1.90669e+03 -1.44757e+05 4.62632e+02 -1.32260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80388e+04 -7.42211e+04 -3.02164e+04 3.19853e+02 1.71858e+02 Constr. rmsd 3.48303e-06 DD step 1151999 vol min/aver 0.482 load imb.: force 5.7% pme mesh/force 1.033 Step Time 1152000 2304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40176e+03 2.49453e+04 1.66834e+04 1.88112e+02 2.51293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55598e+04 -2.67304e+03 -1.43646e+05 4.74443e+02 -1.32673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84684e+04 -7.42046e+04 -3.02308e+04 3.22220e+02 2.56248e+02 Constr. rmsd 3.42818e-06 DD step 1152999 vol min/aver 0.485 load imb.: force 10.2% pme mesh/force 1.021 Step Time 1153000 2306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53514e+03 2.52990e+04 1.66827e+04 1.82125e+02 2.55359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50981e+04 -2.26638e+03 -1.44504e+05 4.53629e+02 -1.32163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81810e+04 -7.39816e+04 -3.03412e+04 3.20636e+02 -3.75461e+02 Constr. rmsd 3.38988e-06 DD step 1153999 vol min/aver 0.494 load imb.: force 6.1% pme mesh/force 1.034 Step Time 1154000 2308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58181e+03 2.56460e+04 1.65552e+04 1.90157e+02 2.52066e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51922e+04 -2.33486e+03 -1.44363e+05 4.60094e+02 -1.31936e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88560e+04 -7.30799e+04 -3.01601e+04 3.24356e+02 1.33704e+02 Constr. rmsd 3.38580e-06 DD step 1154999 vol min/aver 0.495 load imb.: force 5.6% pme mesh/force 1.063 Step Time 1155000 2310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46396e+03 2.53860e+04 1.64972e+04 1.85444e+02 2.53792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52086e+04 -2.56472e+03 -1.43608e+05 4.88234e+02 -1.31822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89149e+04 -7.29073e+04 -3.01062e+04 3.24681e+02 -2.90163e+01 Constr. rmsd 3.50133e-06 DD step 1155999 vol min/aver 0.499 load imb.: force 9.5% pme mesh/force 1.036 Step Time 1156000 2312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58494e+03 2.53210e+04 1.64950e+04 1.48829e+02 2.54424e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54130e+04 -2.46922e+03 -1.42864e+05 4.82114e+02 -1.31170e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90799e+04 -7.20900e+04 -3.00945e+04 3.25590e+02 5.15935e+02 Constr. rmsd 3.46824e-06 DD step 1156999 vol min/aver 0.509 load imb.: force 6.2% pme mesh/force 1.048 Step Time 1157000 2314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51886e+03 2.55776e+04 1.65001e+04 1.68260e+02 2.58764e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54580e+04 -2.40117e+03 -1.43465e+05 4.27371e+02 -1.31545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85035e+04 -7.30414e+04 -3.01570e+04 3.22413e+02 9.97367e+00 Constr. rmsd 3.33291e-06 DD step 1157999 vol min/aver 0.507 load imb.: force 10.5% pme mesh/force 1.027 Step Time 1158000 2316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51089e+03 2.56110e+04 1.65766e+04 2.07835e+02 2.54318e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55028e+04 -2.78307e+03 -1.42680e+05 4.65190e+02 -1.31051e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85347e+04 -7.25163e+04 -3.01560e+04 3.22585e+02 -2.96362e+02 Constr. rmsd 3.58185e-06 DD step 1158999 vol min/aver 0.538 load imb.: force 5.3% pme mesh/force 1.052 Step Time 1159000 2318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.71923e+03 2.57767e+04 1.67189e+04 1.55529e+02 2.46888e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52161e+04 -2.41375e+03 -1.43209e+05 4.93167e+02 -1.30507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89874e+04 -7.15192e+04 -3.00359e+04 3.25080e+02 -4.99573e+02 Constr. rmsd 3.43263e-06 DD step 1159999 vol min/aver 0.503 load imb.: force 11.3% pme mesh/force 1.035 Step Time 1160000 2320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58122e+03 2.52769e+04 1.67327e+04 1.70748e+02 2.36687e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51685e+04 -2.47268e+03 -1.42750e+05 4.59562e+02 -1.30804e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86382e+04 -7.21654e+04 -3.00785e+04 3.23156e+02 -1.29079e+02 Constr. rmsd 3.46692e-06 DD step 1160999 vol min/aver 0.499 load imb.: force 6.2% pme mesh/force 1.049 Step Time 1161000 2322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48146e+03 2.52829e+04 1.65187e+04 2.07280e+02 2.54390e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54056e+04 -1.80962e+03 -1.43481e+05 4.20504e+02 -1.31242e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87787e+04 -7.24629e+04 -3.00941e+04 3.23930e+02 4.05064e+02 Constr. rmsd 3.58472e-06 DD step 1161999 vol min/aver 0.479 load imb.: force 4.9% pme mesh/force 1.054 Step Time 1162000 2324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60446e+03 2.55319e+04 1.65596e+04 1.77477e+02 2.49415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52436e+04 -2.16297e+03 -1.43653e+05 4.36250e+02 -1.31255e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93539e+04 -7.19015e+04 -2.99802e+04 3.27100e+02 -7.91581e+01 Constr. rmsd 3.70145e-06 DD step 1162999 vol min/aver 0.489 load imb.: force 7.7% pme mesh/force 1.036 Step Time 1163000 2326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62567e+03 2.55783e+04 1.66931e+04 2.06073e+02 2.55663e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56152e+04 -2.85666e+03 -1.41907e+05 4.78993e+02 -1.30240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86548e+04 -7.15856e+04 -3.00076e+04 3.23248e+02 7.41404e+01 Constr. rmsd 3.62725e-06 DD step 1163999 vol min/aver 0.516 load imb.: force 7.6% pme mesh/force 1.047 Step Time 1164000 2328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54210e+03 2.60038e+04 1.66767e+04 2.05183e+02 2.56924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51691e+04 -2.03471e+03 -1.43497e+05 4.74974e+02 -1.30229e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90104e+04 -7.12184e+04 -3.00974e+04 3.25207e+02 4.85718e+02 Constr. rmsd 3.32824e-06 DD step 1164999 vol min/aver 0.505 load imb.: force 8.3% pme mesh/force 1.043 Step Time 1165000 2330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50828e+03 2.55093e+04 1.66732e+04 1.77301e+02 2.68104e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53992e+04 -2.29959e+03 -1.43411e+05 4.45446e+02 -1.31116e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78868e+04 -7.32289e+04 -2.99673e+04 3.19015e+02 -8.69788e+01 Constr. rmsd 3.35118e-06 DD step 1165999 vol min/aver 0.491 load imb.: force 6.0% pme mesh/force 1.049 Step Time 1166000 2332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47538e+03 2.54601e+04 1.67864e+04 1.76832e+02 2.58949e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50873e+04 -2.11643e+03 -1.43499e+05 4.63173e+02 -1.30751e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84536e+04 -7.22973e+04 -2.99533e+04 3.22138e+02 -1.45466e+02 Constr. rmsd 3.49594e-06 DD step 1166999 vol min/aver 0.508 load imb.: force 7.2% pme mesh/force 1.041 Step Time 1167000 2334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53854e+03 2.54469e+04 1.65472e+04 1.76350e+02 2.60490e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55074e+04 -1.72191e+03 -1.43769e+05 4.33331e+02 -1.31252e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83893e+04 -7.28622e+04 -2.98906e+04 3.21784e+02 3.50551e+02 Constr. rmsd 3.54926e-06 DD step 1167999 vol min/aver 0.507 load imb.: force 10.2% pme mesh/force 1.027 Step Time 1168000 2336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62467e+03 2.51711e+04 1.68228e+04 2.03222e+02 2.43149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52379e+04 -2.57155e+03 -1.44163e+05 4.67892e+02 -1.32251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82383e+04 -7.40125e+04 -2.99107e+04 3.20952e+02 -2.54243e+02 Constr. rmsd 3.42826e-06 DD step 1168999 vol min/aver 0.489 load imb.: force 9.8% pme mesh/force 1.025 Step Time 1169000 2338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39469e+03 2.55923e+04 1.63979e+04 2.05443e+02 2.40979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53542e+04 -2.55617e+03 -1.44137e+05 4.72585e+02 -1.32574e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79930e+04 -7.45811e+04 -2.97291e+04 3.19600e+02 -4.26446e+02 Constr. rmsd 3.38498e-06 DD step 1169999 vol min/aver 0.492 load imb.: force 9.9% pme mesh/force 1.028 Step Time 1170000 2340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57418e+03 2.54167e+04 1.67247e+04 2.19525e+02 2.54674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56607e+04 -3.37988e+03 -1.42226e+05 4.69948e+02 -1.31315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83896e+04 -7.29254e+04 -2.94363e+04 3.21786e+02 -3.07758e+02 Constr. rmsd 3.51209e-06 DD step 1170999 vol min/aver 0.518 load imb.: force 5.7% pme mesh/force 1.039 Step Time 1171000 2342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43285e+03 2.52550e+04 1.66270e+04 1.63402e+02 2.53441e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55953e+04 -2.31056e+03 -1.44260e+05 4.48555e+02 -1.32705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87377e+04 -7.39671e+04 -2.93519e+04 3.23704e+02 7.98232e+01 Constr. rmsd 3.39375e-06 DD step 1171999 vol min/aver 0.496 load imb.: force 5.7% pme mesh/force 1.043 Step Time 1172000 2344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53467e+03 2.55319e+04 1.65280e+04 1.96491e+02 2.50650e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55425e+04 -1.57096e+03 -1.45026e+05 4.61077e+02 -1.32381e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79057e+04 -7.44752e+04 -2.92008e+04 3.19119e+02 1.17473e+02 Constr. rmsd 3.36701e-06 DD step 1172999 vol min/aver 0.507 load imb.: force 5.4% pme mesh/force 1.054 Step Time 1173000 2346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43940e+03 2.57851e+04 1.66016e+04 1.69514e+02 2.51969e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51737e+04 -1.81176e+03 -1.44688e+05 4.35535e+02 -1.31722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83496e+04 -7.33729e+04 -2.93510e+04 3.21566e+02 1.87308e+02 Constr. rmsd 3.56551e-06 DD step 1173999 vol min/aver 0.509 load imb.: force 4.8% pme mesh/force 1.049 Step Time 1174000 2348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60296e+03 2.55881e+04 1.65847e+04 1.87385e+02 2.57162e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53151e+04 -2.44542e+03 -1.42959e+05 4.93432e+02 -1.30691e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87236e+04 -7.19677e+04 -2.95764e+04 3.23626e+02 3.86367e+02 Constr. rmsd 3.64752e-06 DD step 1174999 vol min/aver 0.500 load imb.: force 8.1% pme mesh/force 1.049 Step Time 1175000 2350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50565e+03 2.54735e+04 1.68027e+04 2.06337e+02 2.50603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54172e+04 -2.23781e+03 -1.43122e+05 4.89495e+02 -1.30793e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89251e+04 -7.18683e+04 -2.96291e+04 3.24737e+02 -3.21002e+01 Constr. rmsd 3.54253e-06 DD step 1175999 vol min/aver 0.485 load imb.: force 5.6% pme mesh/force 1.054 Step Time 1176000 2352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47907e+03 2.56499e+04 1.67777e+04 1.90627e+02 2.48755e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53901e+04 -2.70724e+03 -1.43066e+05 4.62142e+02 -1.31117e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89996e+04 -7.21171e+04 -2.94539e+04 3.25147e+02 8.41380e+01 Constr. rmsd 3.43766e-06 DD step 1176999 vol min/aver 0.508 load imb.: force 5.2% pme mesh/force 1.063 Step Time 1177000 2354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47054e+03 2.53373e+04 1.68240e+04 1.42619e+02 2.54975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53288e+04 -2.84987e+03 -1.43120e+05 4.58708e+02 -1.31516e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86216e+04 -7.28945e+04 -2.93603e+04 3.23064e+02 -2.06209e+02 Constr. rmsd 3.46340e-06 DD step 1177999 vol min/aver 0.487 load imb.: force 6.9% pme mesh/force 1.037 Step Time 1178000 2356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59849e+03 2.57773e+04 1.66196e+04 2.00719e+02 2.50473e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50788e+04 -2.56184e+03 -1.42982e+05 4.73120e+02 -1.30448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85756e+04 -7.18728e+04 -2.92446e+04 3.22811e+02 1.86946e+02 Constr. rmsd 3.48715e-06 DD step 1178999 vol min/aver 0.498 load imb.: force 4.6% pme mesh/force 1.059 Step Time 1179000 2358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62526e+03 2.54949e+04 1.65241e+04 1.93093e+02 2.45611e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53191e+04 -2.53001e+03 -1.43692e+05 4.45900e+02 -1.31802e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82414e+04 -7.35601e+04 -2.93198e+04 3.20969e+02 -2.11174e+02 Constr. rmsd 3.48677e-06 DD step 1179999 vol min/aver 0.531 load imb.: force 6.0% pme mesh/force 1.053 Step Time 1180000 2360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35670e+03 2.51735e+04 1.65399e+04 1.52672e+02 2.58226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55256e+04 -2.95869e+03 -1.42865e+05 4.25163e+02 -1.32119e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84996e+04 -7.36192e+04 -2.93071e+04 3.22392e+02 4.82670e+02 Constr. rmsd 3.60782e-06 DD step 1180999 vol min/aver 0.510 load imb.: force 6.7% pme mesh/force 1.032 Step Time 1181000 2362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39673e+03 2.52741e+04 1.64447e+04 1.79150e+02 2.54722e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52962e+04 -2.46643e+03 -1.43447e+05 4.67853e+02 -1.31900e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82897e+04 -7.36101e+04 -2.93467e+04 3.21235e+02 -1.56800e+02 Constr. rmsd 3.61920e-06 DD step 1181999 vol min/aver 0.512 load imb.: force 8.4% pme mesh/force 1.038 Step Time 1182000 2364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42689e+03 2.55479e+04 1.68897e+04 1.80080e+02 2.41604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54309e+04 -2.14390e+03 -1.44220e+05 4.31473e+02 -1.31903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85214e+04 -7.33813e+04 -2.92987e+04 3.22512e+02 -2.36815e+01 Constr. rmsd 3.55218e-06 DD step 1182999 vol min/aver 0.515 load imb.: force 7.0% pme mesh/force 1.047 Step Time 1183000 2366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60461e+03 2.57789e+04 1.67077e+04 1.44206e+02 2.48558e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50892e+04 -2.79770e+03 -1.43557e+05 4.62070e+02 -1.31261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85338e+04 -7.27269e+04 -2.91833e+04 3.22580e+02 -6.53935e+02 Constr. rmsd 3.45847e-06 DD step 1183999 vol min/aver 0.523 load imb.: force 6.4% pme mesh/force 1.055 Step Time 1184000 2368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43621e+03 2.54269e+04 1.65182e+04 1.79029e+02 2.62217e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47984e+04 -2.24813e+03 -1.44025e+05 4.23506e+02 -1.31466e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90104e+04 -7.24553e+04 -2.92463e+04 3.25207e+02 -2.43880e+02 Constr. rmsd 3.48698e-06 DD step 1184999 vol min/aver 0.466 load imb.: force 7.9% pme mesh/force 1.050 Step Time 1185000 2370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48584e+03 2.53703e+04 1.65415e+04 1.74739e+02 2.49128e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52165e+04 -1.52093e+03 -1.45061e+05 4.66027e+02 -1.32269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.77518e+04 -7.45168e+04 -2.91314e+04 3.18271e+02 3.93655e+02 Constr. rmsd 3.55609e-06 DD step 1185999 vol min/aver 0.436 load imb.: force 5.3% pme mesh/force 1.047 Step Time 1186000 2372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52068e+03 2.54322e+04 1.66464e+04 1.87608e+02 2.57255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51157e+04 -1.94578e+03 -1.44985e+05 4.10848e+02 -1.32276e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86249e+04 -7.36510e+04 -2.90218e+04 3.23083e+02 3.35638e+02 Constr. rmsd 3.37820e-06 DD step 1186999 vol min/aver 0.432 load imb.: force 5.6% pme mesh/force 1.076 Step Time 1187000 2374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40303e+03 2.58156e+04 1.66723e+04 1.69453e+02 2.56643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52688e+04 -2.58781e+03 -1.43282e+05 4.80741e+02 -1.31031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84473e+04 -7.25840e+04 -2.91228e+04 3.22104e+02 2.62584e+02 Constr. rmsd 3.62651e-06 DD step 1187999 vol min/aver 0.393 load imb.: force 7.7% pme mesh/force 1.037 Step Time 1188000 2376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50536e+03 2.57172e+04 1.65423e+04 2.13000e+02 2.52142e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49512e+04 -2.28326e+03 -1.43801e+05 4.63801e+02 -1.31073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87140e+04 -7.23587e+04 -2.91651e+04 3.23574e+02 -5.04657e+02 Constr. rmsd 3.49303e-06 DD step 1188999 vol min/aver 0.440 load imb.: force 5.8% pme mesh/force 1.061 Step Time 1189000 2378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55483e+03 2.55125e+04 1.65845e+04 2.38826e+02 2.51482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50213e+04 -2.50985e+03 -1.43407e+05 4.21698e+02 -1.31111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89364e+04 -7.21750e+04 -2.89823e+04 3.24799e+02 -2.33164e+02 Constr. rmsd 3.55384e-06 DD step 1189999 vol min/aver 0.434 load imb.: force 8.1% pme mesh/force 1.026 Step Time 1190000 2380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47831e+03 2.54468e+04 1.67089e+04 2.30013e+02 2.58975e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52885e+04 -2.42730e+03 -1.43547e+05 4.47013e+02 -1.31362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88524e+04 -7.25092e+04 -2.89263e+04 3.24336e+02 3.53703e+02 Constr. rmsd 3.59288e-06 DD step 1190999 vol min/aver 0.446 load imb.: force 5.8% pme mesh/force 1.061 Step Time 1191000 2382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44687e+03 2.53703e+04 1.68022e+04 1.66964e+02 2.54800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51988e+04 -2.79633e+03 -1.43069e+05 4.10171e+02 -1.31320e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85135e+04 -7.28064e+04 -2.89498e+04 3.22468e+02 -1.91344e+02 Constr. rmsd 3.52417e-06 DD step 1191999 vol min/aver 0.461 load imb.: force 5.9% pme mesh/force 1.057 Step Time 1192000 2384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39756e+03 2.52668e+04 1.65523e+04 1.69592e+02 2.52599e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52612e+04 -1.85904e+03 -1.43749e+05 4.85267e+02 -1.31472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85696e+04 -7.29026e+04 -2.88044e+04 3.22778e+02 4.76637e+02 Constr. rmsd 3.50271e-06 DD step 1192999 vol min/aver 0.453 load imb.: force 7.2% pme mesh/force 1.050 Step Time 1193000 2386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36736e+03 2.54541e+04 1.66905e+04 1.94362e+02 2.57967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51730e+04 -2.69879e+03 -1.43992e+05 4.55298e+02 -1.32122e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80236e+04 -7.40985e+04 -2.88062e+04 3.19769e+02 -1.53577e+02 Constr. rmsd 3.48528e-06 DD step 1193999 vol min/aver 0.449 load imb.: force 6.2% pme mesh/force 1.056 Step Time 1194000 2388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.28152e+03 2.57372e+04 1.64845e+04 1.50907e+02 2.49713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50512e+04 -2.89766e+03 -1.43689e+05 4.74076e+02 -1.32012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86553e+04 -7.33569e+04 -2.86988e+04 3.23250e+02 -8.27396e+00 Constr. rmsd 3.49991e-06 DD step 1194999 vol min/aver 0.454 load imb.: force 5.4% pme mesh/force 1.053 Step Time 1195000 2390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70960e+03 2.61499e+04 1.69228e+04 1.83408e+02 2.57660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52125e+04 -2.89757e+03 -1.43157e+05 4.56060e+02 -1.30268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88274e+04 -7.14408e+04 -2.84790e+04 3.24199e+02 -2.42484e+00 Constr. rmsd 3.36661e-06 DD step 1195999 vol min/aver 0.435 load imb.: force 8.8% pme mesh/force 1.033 Step Time 1196000 2392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47950e+03 2.57808e+04 1.66530e+04 2.06581e+02 2.43080e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54118e+04 -2.10843e+03 -1.42945e+05 4.44310e+02 -1.30471e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93102e+04 -7.11605e+04 -2.85799e+04 3.26859e+02 3.53863e+01 Constr. rmsd 3.60212e-06 DD step 1196999 vol min/aver 0.460 load imb.: force 5.7% pme mesh/force 1.045 Step Time 1197000 2394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51882e+03 2.57259e+04 1.67665e+04 1.98109e+02 2.59836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51447e+04 -2.62625e+03 -1.42509e+05 4.59834e+02 -1.30012e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93395e+04 -7.06727e+04 -2.87005e+04 3.27021e+02 1.32824e+02 Constr. rmsd 3.52996e-06 DD step 1197999 vol min/aver 0.481 load imb.: force 7.2% pme mesh/force 1.040 Step Time 1198000 2396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72417e+03 2.56423e+04 1.65601e+04 1.69975e+02 2.49924e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54197e+04 -3.47291e+03 -1.41194e+05 4.75527e+02 -1.30016e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88657e+04 -7.11499e+04 -2.85615e+04 3.24410e+02 -6.59453e+02 Constr. rmsd 3.54486e-06 DD step 1198999 vol min/aver 0.480 load imb.: force 6.0% pme mesh/force 1.059 Step Time 1199000 2398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53181e+03 2.54510e+04 1.67755e+04 2.09721e+02 2.49017e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55075e+04 -2.44131e+03 -1.43189e+05 4.69447e+02 -1.31210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91630e+04 -7.20469e+04 -2.85375e+04 3.26048e+02 6.91918e+01 Constr. rmsd 3.50299e-06 DD step 1199999 vol min/aver 0.443 load imb.: force 8.5% pme mesh/force 1.038 Step Time 1200000 2400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38111e+03 2.54989e+04 1.64009e+04 1.67210e+02 2.48559e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56761e+04 -1.67686e+03 -1.43710e+05 4.46672e+02 -1.31683e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84574e+04 -7.32251e+04 -2.84401e+04 3.22159e+02 4.77424e+02 Constr. rmsd 3.43655e-06 DD step 1200999 vol min/aver 0.504 load imb.: force 10.3% pme mesh/force 1.026 Step Time 1201000 2402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56391e+03 2.51860e+04 1.65664e+04 1.89746e+02 2.55123e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56570e+04 -2.97692e+03 -1.42801e+05 4.07939e+02 -1.31970e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83281e+04 -7.36420e+04 -2.85230e+04 3.21447e+02 -2.06864e+02 Constr. rmsd 3.44979e-06 DD step 1201999 vol min/aver 0.520 load imb.: force 5.9% pme mesh/force 1.059 Step Time 1202000 2404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57858e+03 2.58275e+04 1.68356e+04 2.02237e+02 2.47047e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56447e+04 -2.39371e+03 -1.42923e+05 4.41635e+02 -1.30605e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91989e+04 -7.14065e+04 -2.85133e+04 3.26246e+02 4.21397e+01 Constr. rmsd 3.36334e-06 DD step 1202999 vol min/aver 0.490 load imb.: force 7.2% pme mesh/force 1.034 Step Time 1203000 2406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65010e+03 2.57107e+04 1.65429e+04 2.22644e+02 2.46262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55660e+04 -2.99815e+03 -1.42614e+05 4.47218e+02 -1.31142e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92394e+04 -7.19023e+04 -2.84936e+04 3.26469e+02 -2.85016e+02 Constr. rmsd 3.52798e-06 DD step 1203999 vol min/aver 0.464 load imb.: force 6.2% pme mesh/force 1.047 Step Time 1204000 2408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41507e+03 2.56054e+04 1.65634e+04 1.88841e+02 2.52418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54502e+04 -2.64109e+03 -1.43057e+05 4.24854e+02 -1.31427e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78927e+04 -7.35342e+04 -2.83031e+04 3.19048e+02 1.89139e+01 Constr. rmsd 3.51896e-06 DD step 1204999 vol min/aver 0.470 load imb.: force 6.3% pme mesh/force 1.037 Step Time 1205000 2410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53826e+03 2.55232e+04 1.64956e+04 1.86767e+02 2.48546e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57465e+04 -2.77673e+03 -1.42748e+05 4.25643e+02 -1.31617e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83445e+04 -7.32721e+04 -2.84075e+04 3.21537e+02 2.31836e+02 Constr. rmsd 3.36653e-06 DD step 1205999 vol min/aver 0.495 load imb.: force 5.7% pme mesh/force 1.047 Step Time 1206000 2412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48595e+03 2.53304e+04 1.65411e+04 1.65845e+02 2.55948e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52864e+04 -1.49805e+03 -1.43899e+05 4.68495e+02 -1.31132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84160e+04 -7.27159e+04 -2.83792e+04 3.21931e+02 6.18834e+02 Constr. rmsd 3.42102e-06 DD step 1206999 vol min/aver 0.498 load imb.: force 6.5% pme mesh/force 1.055 Step Time 1207000 2414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67227e+03 2.55708e+04 1.66385e+04 2.03015e+02 2.47409e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52442e+04 -2.30430e+03 -1.43486e+05 4.75856e+02 -1.31000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93429e+04 -7.16567e+04 -2.82630e+04 3.27039e+02 2.09335e+02 Constr. rmsd 3.37038e-06 DD step 1207999 vol min/aver 0.479 load imb.: force 8.5% pme mesh/force 1.038 Step Time 1208000 2416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42476e+03 2.53940e+04 1.66553e+04 1.60520e+02 2.51987e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53642e+04 -2.62494e+03 -1.42731e+05 4.44139e+02 -1.31121e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86706e+04 -7.24508e+04 -2.81799e+04 3.23335e+02 3.21317e+02 Constr. rmsd 3.62705e-06 DD step 1208999 vol min/aver 0.468 load imb.: force 5.6% pme mesh/force 1.055 Step Time 1209000 2418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33979e+03 2.54305e+04 1.65785e+04 1.58260e+02 2.50105e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53593e+04 -2.48810e+03 -1.43412e+05 4.07691e+02 -1.31844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80986e+04 -7.37451e+04 -2.81223e+04 3.20182e+02 2.16284e+02 Constr. rmsd 3.36501e-06 DD step 1209999 vol min/aver 0.467 load imb.: force 6.4% pme mesh/force 1.058 Step Time 1210000 2420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48392e+03 2.55038e+04 1.65472e+04 2.28727e+02 2.51822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53935e+04 -2.37193e+03 -1.43325e+05 4.34914e+02 -1.31374e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90864e+04 -7.22874e+04 -2.80363e+04 3.25626e+02 -5.86520e+01 Constr. rmsd 3.48391e-06 DD step 1210999 vol min/aver 0.487 load imb.: force 4.9% pme mesh/force 1.065 Step Time 1211000 2422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42377e+03 2.54369e+04 1.66318e+04 1.84432e+02 2.55827e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54694e+04 -2.89907e+03 -1.42818e+05 4.44396e+02 -1.31507e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89734e+04 -7.25339e+04 -2.81973e+04 3.25003e+02 -2.12444e+02 Constr. rmsd 3.70768e-06 DD step 1211999 vol min/aver 0.467 load imb.: force 6.2% pme mesh/force 1.069 Step Time 1212000 2424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43548e+03 2.52279e+04 1.66058e+04 2.05022e+02 2.60822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51170e+04 -2.36953e+03 -1.43980e+05 4.31737e+02 -1.31952e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82529e+04 -7.36992e+04 -2.81173e+04 3.21032e+02 7.94548e+02 Constr. rmsd 3.56016e-06 DD step 1212999 vol min/aver 0.488 load imb.: force 6.6% pme mesh/force 1.070 Step Time 1213000 2426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47655e+03 2.53184e+04 1.65655e+04 2.08259e+02 2.44941e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54728e+04 -1.81735e+03 -1.43840e+05 4.73240e+02 -1.31639e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82273e+04 -7.34119e+04 -2.80626e+04 3.20892e+02 -1.63756e+02 Constr. rmsd 3.45212e-06 DD step 1213999 vol min/aver 0.477 load imb.: force 5.5% pme mesh/force 1.069 Step Time 1214000 2428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68778e+03 2.57212e+04 1.67748e+04 1.80953e+02 2.48036e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57726e+04 -2.27815e+03 -1.42902e+05 4.73199e+02 -1.30635e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87022e+04 -7.19326e+04 -2.79145e+04 3.23509e+02 -1.03157e+02 Constr. rmsd 3.42511e-06 DD step 1214999 vol min/aver 0.510 load imb.: force 5.9% pme mesh/force 1.053 Step Time 1215000 2430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50003e+03 2.55074e+04 1.66675e+04 2.14193e+02 2.58861e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.58100e+04 -2.00021e+03 -1.43218e+05 4.50725e+02 -1.31099e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.96340e+04 -7.14655e+04 -2.78674e+04 3.28644e+02 5.85696e+02 Constr. rmsd 3.65182e-06 DD step 1215999 vol min/aver 0.509 load imb.: force 8.5% pme mesh/force 1.026 Step Time 1216000 2432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58188e+03 2.55233e+04 1.68384e+04 1.90347e+02 2.57660e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53995e+04 -2.88420e+03 -1.42564e+05 4.81398e+02 -1.30656e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92621e+04 -7.13934e+04 -2.79590e+04 3.26594e+02 -5.48866e+02 Constr. rmsd 3.49977e-06 DD step 1216999 vol min/aver 0.503 load imb.: force 7.7% pme mesh/force 1.048 Step Time 1217000 2434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57616e+03 2.58121e+04 1.66045e+04 1.90929e+02 2.51233e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55382e+04 -2.72414e+03 -1.42114e+05 4.61943e+02 -1.30219e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93408e+04 -7.08779e+04 -2.80261e+04 3.27028e+02 2.96866e+01 Constr. rmsd 3.48064e-06 DD step 1217999 vol min/aver 0.487 load imb.: force 6.0% pme mesh/force 1.065 Step Time 1218000 2436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54391e+03 2.55727e+04 1.67216e+04 1.67058e+02 2.48152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54830e+04 -2.52107e+03 -1.43061e+05 4.54526e+02 -1.31124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82677e+04 -7.28562e+04 -2.79479e+04 3.21114e+02 6.89098e+01 Constr. rmsd 3.42049e-06 DD step 1218999 vol min/aver 0.486 load imb.: force 6.7% pme mesh/force 1.050 Step Time 1219000 2438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57075e+03 2.57203e+04 1.64774e+04 1.78088e+02 2.52503e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57016e+04 -2.63112e+03 -1.43001e+05 4.72622e+02 -1.31390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89146e+04 -7.24752e+04 -2.79118e+04 3.24679e+02 2.01861e+02 Constr. rmsd 3.69559e-06 DD step 1219999 vol min/aver 0.446 load imb.: force 7.2% pme mesh/force 1.058 Step Time 1220000 2440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34334e+03 2.57673e+04 1.64995e+04 2.09663e+02 2.52167e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53521e+04 -2.46266e+03 -1.43662e+05 4.23623e+02 -1.31712e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.77395e+04 -7.39723e+04 -2.79630e+04 3.18203e+02 -1.76587e+01 Constr. rmsd 3.41993e-06 DD step 1220999 vol min/aver 0.454 load imb.: force 5.6% pme mesh/force 1.061 Step Time 1221000 2442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35155e+03 2.55173e+04 1.65869e+04 1.90782e+02 2.61939e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52008e+04 -2.55063e+03 -1.43268e+05 4.49331e+02 -1.31304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85589e+04 -7.27450e+04 -2.78365e+04 3.22719e+02 3.21441e+02 Constr. rmsd 3.40564e-06 DD step 1221999 vol min/aver 0.447 load imb.: force 8.0% pme mesh/force 1.040 Step Time 1222000 2444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45474e+03 2.58168e+04 1.66552e+04 1.58420e+02 2.48540e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51471e+04 -2.80961e+03 -1.42336e+05 4.54484e+02 -1.30268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88498e+04 -7.14179e+04 -2.78407e+04 3.24322e+02 5.50821e+01 Constr. rmsd 3.55803e-06 DD step 1222999 vol min/aver 0.483 load imb.: force 8.8% pme mesh/force 1.028 Step Time 1223000 2446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41982e+03 2.56010e+04 1.65965e+04 1.96707e+02 2.48153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51068e+04 -2.07756e+03 -1.43925e+05 4.24455e+02 -1.31390e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86749e+04 -7.27148e+04 -2.76840e+04 3.23358e+02 4.23070e+02 Constr. rmsd 3.32854e-06 DD step 1223999 vol min/aver 0.510 load imb.: force 7.0% pme mesh/force 1.070 Step Time 1224000 2448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42532e+03 2.55826e+04 1.65055e+04 2.09000e+02 2.56568e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53721e+04 -2.49538e+03 -1.43262e+05 4.72164e+02 -1.31369e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.98604e+04 -7.15086e+04 -2.75967e+04 3.29891e+02 5.39681e+02 Constr. rmsd 3.65481e-06 DD step 1224999 vol min/aver 0.471 load imb.: force 8.6% pme mesh/force 1.043 Step Time 1225000 2450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52539e+03 2.56518e+04 1.64581e+04 1.64874e+02 2.45831e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53243e+04 -2.57956e+03 -1.42984e+05 4.73720e+02 -1.31155e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87038e+04 -7.24516e+04 -2.76674e+04 3.23518e+02 -1.73978e+02 Constr. rmsd 3.52544e-06 DD step 1225999 vol min/aver 0.466 load imb.: force 7.2% pme mesh/force 1.063 Step Time 1226000 2452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57761e+03 2.52400e+04 1.65065e+04 1.55763e+02 2.39458e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54809e+04 -2.06437e+03 -1.43363e+05 4.70710e+02 -1.31563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87572e+04 -7.28058e+04 -2.77629e+04 3.23812e+02 3.00613e+02 Constr. rmsd 3.55876e-06 DD step 1226999 vol min/aver 0.505 load imb.: force 5.8% pme mesh/force 1.049 Step Time 1227000 2454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55246e+03 2.51493e+04 1.65301e+04 1.87870e+02 2.46326e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54822e+04 -3.04716e+03 -1.42645e+05 4.10679e+02 -1.31881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85935e+04 -7.32874e+04 -2.75275e+04 3.22909e+02 -2.42140e+02 Constr. rmsd 3.39614e-06 DD step 1227999 vol min/aver 0.504 load imb.: force 4.8% pme mesh/force 1.058 Step Time 1228000 2456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41837e+03 2.53792e+04 1.66349e+04 1.80507e+02 2.60602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54349e+04 -2.30365e+03 -1.43655e+05 4.38080e+02 -1.31737e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79749e+04 -7.37616e+04 -2.76625e+04 3.19500e+02 1.36990e+02 Constr. rmsd 3.45403e-06 DD step 1228999 vol min/aver 0.499 load imb.: force 6.9% pme mesh/force 1.039 Step Time 1229000 2458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60325e+03 2.52312e+04 1.66195e+04 1.68050e+02 2.51581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52538e+04 -3.27538e+03 -1.42790e+05 4.52033e+02 -1.31730e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.77349e+04 -7.39948e+04 -2.77289e+04 3.18178e+02 -3.94673e+02 Constr. rmsd 3.48767e-06 DD step 1229999 vol min/aver 0.496 load imb.: force 9.6% pme mesh/force 1.030 Step Time 1230000 2460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42091e+03 2.54399e+04 1.66729e+04 2.22111e+02 2.60344e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52061e+04 -2.46109e+03 -1.43948e+05 4.26194e+02 -1.31830e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.77754e+04 -7.40548e+04 -2.75980e+04 3.18401e+02 5.84323e+01 Constr. rmsd 3.28433e-06 DD step 1230999 vol min/aver 0.500 load imb.: force 6.3% pme mesh/force 1.046 Step Time 1231000 2462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51734e+03 2.60071e+04 1.64446e+04 1.95808e+02 2.41427e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52610e+04 -2.70945e+03 -1.43482e+05 4.59483e+02 -1.31414e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93406e+04 -7.20732e+04 -2.74849e+04 3.27027e+02 -7.45739e+01 Constr. rmsd 3.44564e-06 DD step 1231999 vol min/aver 0.475 load imb.: force 6.3% pme mesh/force 1.061 Step Time 1232000 2464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53525e+03 2.52642e+04 1.66631e+04 1.54887e+02 2.48331e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56874e+04 -2.64643e+03 -1.43489e+05 4.25203e+02 -1.32297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83533e+04 -7.39438e+04 -2.74602e+04 3.21586e+02 -8.31972e+01 Constr. rmsd 3.57499e-06 DD step 1232999 vol min/aver 0.494 load imb.: force 8.5% pme mesh/force 1.029 Step Time 1233000 2466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60969e+03 2.56028e+04 1.64222e+04 1.59586e+02 2.42536e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53338e+04 -1.97662e+03 -1.44393e+05 4.85588e+02 -1.31999e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.72059e+04 -7.47928e+04 -2.74119e+04 3.15262e+02 1.69995e+01 Constr. rmsd 3.35587e-06 DD step 1233999 vol min/aver 0.474 load imb.: force 6.7% pme mesh/force 1.057 Step Time 1234000 2468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50244e+03 2.55462e+04 1.64383e+04 1.31938e+02 2.38400e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56311e+04 -2.13804e+03 -1.44317e+05 4.41915e+02 -1.32642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79040e+04 -7.47376e+04 -2.74828e+04 3.19110e+02 -2.77584e+02 Constr. rmsd 3.36346e-06 DD step 1234999 vol min/aver 0.484 load imb.: force 7.5% pme mesh/force 1.048 Step Time 1235000 2470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.25942e+03 2.53800e+04 1.66398e+04 2.02038e+02 2.52836e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55363e+04 -1.78728e+03 -1.44743e+05 4.30296e+02 -1.32626e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81107e+04 -7.45157e+04 -2.74856e+04 3.20249e+02 5.19898e+02 Constr. rmsd 3.50864e-06 DD step 1235999 vol min/aver 0.464 load imb.: force 8.6% pme mesh/force 1.036 Step Time 1236000 2472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58075e+03 2.56552e+04 1.67837e+04 1.61910e+02 2.49609e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57647e+04 -2.30863e+03 -1.43460e+05 4.76803e+02 -1.31379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83611e+04 -7.30180e+04 -2.73288e+04 3.21629e+02 5.87585e+01 Constr. rmsd 3.43049e-06 DD step 1236999 vol min/aver 0.475 load imb.: force 5.9% pme mesh/force 1.058 Step Time 1237000 2474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48493e+03 2.57629e+04 1.66369e+04 1.91910e+02 2.47525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51762e+04 -2.68194e+03 -1.42565e+05 4.48080e+02 -1.30423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87154e+04 -7.17077e+04 -2.73329e+04 3.23581e+02 4.38565e+02 Constr. rmsd 3.50703e-06 DD step 1237999 vol min/aver 0.488 load imb.: force 8.4% pme mesh/force 1.034 Step Time 1238000 2476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48915e+03 2.55653e+04 1.66836e+04 1.67086e+02 2.48736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54822e+04 -2.64132e+03 -1.42691e+05 4.88085e+02 -1.30934e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90535e+04 -7.18803e+04 -2.72537e+04 3.25445e+02 3.85514e+02 Constr. rmsd 3.48871e-06 DD step 1238999 vol min/aver 0.495 load imb.: force 7.1% pme mesh/force 1.038 Step Time 1239000 2478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63802e+03 2.58319e+04 1.66997e+04 1.88348e+02 2.49264e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55238e+04 -2.37249e+03 -1.42412e+05 4.77579e+02 -1.29980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.97753e+04 -7.02044e+04 -2.73433e+04 3.29422e+02 -3.11565e+02 Constr. rmsd 3.65123e-06 DD step 1239999 vol min/aver 0.499 load imb.: force 6.3% pme mesh/force 1.060 Step Time 1240000 2480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52289e+03 2.55266e+04 1.66739e+04 1.49814e+02 2.59261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52344e+04 -1.68254e+03 -1.43855e+05 4.72111e+02 -1.30834e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89916e+04 -7.18423e+04 -2.73332e+04 3.25104e+02 2.52387e+02 Constr. rmsd 3.49720e-06 DD step 1240999 vol min/aver 0.503 load imb.: force 6.0% pme mesh/force 1.051 Step Time 1241000 2482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34122e+03 2.51484e+04 1.68030e+04 1.70919e+02 2.55504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55710e+04 -2.25441e+03 -1.43602e+05 4.87254e+02 -1.31922e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83516e+04 -7.35704e+04 -2.70722e+04 3.21576e+02 3.79252e+02 Constr. rmsd 3.45612e-06 DD step 1241999 vol min/aver 0.502 load imb.: force 6.9% pme mesh/force 1.027 Step Time 1242000 2484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45104e+03 2.53205e+04 1.67583e+04 2.25113e+02 2.55909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53212e+04 -2.18818e+03 -1.43725e+05 4.79689e+02 -1.31440e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84701e+04 -7.29703e+04 -2.70846e+04 3.22229e+02 6.36625e+02 Constr. rmsd 3.46801e-06 DD step 1242999 vol min/aver 0.469 load imb.: force 7.5% pme mesh/force 1.042 Step Time 1243000 2486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40229e+03 2.54160e+04 1.67026e+04 1.82602e+02 2.60822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51972e+04 -2.24043e+03 -1.43636e+05 5.08492e+02 -1.31254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84938e+04 -7.27598e+04 -2.69444e+04 3.22360e+02 6.07605e+02 Constr. rmsd 3.40410e-06 DD step 1243999 vol min/aver 0.458 load imb.: force 6.1% pme mesh/force 1.055 Step Time 1244000 2488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58526e+03 2.51871e+04 1.66548e+04 1.99052e+02 2.53279e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51717e+04 -1.48036e+03 -1.44379e+05 4.93530e+02 -1.31378e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89676e+04 -7.24108e+04 -2.71046e+04 3.24971e+02 1.35592e+02 Constr. rmsd 3.42151e-06 DD step 1244999 vol min/aver 0.432 load imb.: force 5.7% pme mesh/force 1.067 Step Time 1245000 2490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57893e+03 2.55096e+04 1.66436e+04 2.36524e+02 2.44618e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54642e+04 -2.61635e+03 -1.43185e+05 4.80692e+02 -1.31370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83979e+04 -7.29723e+04 -2.70735e+04 3.21832e+02 -1.25267e+02 Constr. rmsd 3.50938e-06 DD step 1245999 vol min/aver 0.442 load imb.: force 4.2% pme mesh/force 1.061 Step Time 1246000 2492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39000e+03 2.57402e+04 1.66969e+04 1.90919e+02 2.37594e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53652e+04 -2.62869e+03 -1.43077e+05 4.83598e+02 -1.31193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89348e+04 -7.22582e+04 -2.70044e+04 3.24791e+02 -2.83346e+02 Constr. rmsd 3.39297e-06 DD step 1246999 vol min/aver 0.498 load imb.: force 9.5% pme mesh/force 1.051 Step Time 1247000 2494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58569e+03 2.56107e+04 1.67420e+04 1.75211e+02 2.54813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53518e+04 -2.88744e+03 -1.42546e+05 4.54745e+02 -1.30669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91784e+04 -7.14909e+04 -2.69382e+04 3.26133e+02 -4.87910e+02 Constr. rmsd 3.54256e-06 DD step 1247999 vol min/aver 0.491 load imb.: force 6.8% pme mesh/force 1.053 Step Time 1248000 2496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56874e+03 2.54117e+04 1.67258e+04 1.90861e+02 2.54718e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51956e+04 -2.04698e+03 -1.42505e+05 4.54124e+02 -1.29849e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93339e+04 -7.05150e+04 -2.70134e+04 3.26990e+02 2.82878e+02 Constr. rmsd 3.57035e-06 DD step 1248999 vol min/aver 0.455 load imb.: force 6.4% pme mesh/force 1.048 Step Time 1249000 2498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44297e+03 2.58140e+04 1.65648e+04 1.86878e+02 2.48474e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53692e+04 -2.25793e+03 -1.43132e+05 4.58832e+02 -1.30807e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86237e+04 -7.21828e+04 -2.69959e+04 3.23076e+02 1.24843e+02 Constr. rmsd 3.57159e-06 DD step 1249999 vol min/aver 0.483 load imb.: force 8.6% pme mesh/force 1.052 Step Time 1250000 2500.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48791e+03 2.54389e+04 1.67781e+04 2.21351e+02 2.54293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.58104e+04 -2.13108e+03 -1.43109e+05 4.57032e+02 -1.31124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90183e+04 -7.21058e+04 -2.68274e+04 3.25251e+02 5.08123e+02 Constr. rmsd 3.50466e-06 DD step 1250999 vol min/aver 0.470 load imb.: force 7.3% pme mesh/force 1.062 Step Time 1251000 2502.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32124e+03 2.54866e+04 1.67260e+04 1.94065e+02 2.55230e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.58020e+04 -2.25230e+03 -1.42831e+05 4.58960e+02 -1.31146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83985e+04 -7.27480e+04 -2.67298e+04 3.21835e+02 3.18692e+02 Constr. rmsd 3.56764e-06 DD step 1251999 vol min/aver 0.485 load imb.: force 9.6% pme mesh/force 1.029 Step Time 1252000 2504.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55483e+03 2.55093e+04 1.67034e+04 1.76447e+02 2.48740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56682e+04 -2.01142e+03 -1.43146e+05 4.75999e+02 -1.30918e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88940e+04 -7.20243e+04 -2.68237e+04 3.24566e+02 -3.40168e+02 Constr. rmsd 3.42028e-06 DD step 1252999 vol min/aver 0.426 load imb.: force 5.5% pme mesh/force 1.075 Step Time 1253000 2506.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63326e+03 2.53104e+04 1.67141e+04 1.85489e+02 2.44475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56154e+04 -2.09950e+03 -1.42674e+05 4.59122e+02 -1.30642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80196e+04 -7.26227e+04 -2.69741e+04 3.19747e+02 8.90070e+01 Constr. rmsd 3.52986e-06 DD step 1253999 vol min/aver 0.412 load imb.: force 6.4% pme mesh/force 1.045 Step Time 1254000 2508.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45513e+03 2.56696e+04 1.67237e+04 2.43208e+02 2.50301e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56601e+04 -2.91095e+03 -1.42473e+05 4.51462e+02 -1.30998e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84170e+04 -7.25813e+04 -2.68573e+04 3.21937e+02 -4.05698e+02 Constr. rmsd 3.51854e-06 DD step 1254999 vol min/aver 0.397 load imb.: force 5.4% pme mesh/force 1.053 Step Time 1255000 2510.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45322e+03 2.51475e+04 1.66928e+04 1.90147e+02 2.49822e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51695e+04 -3.08432e+03 -1.42974e+05 4.58110e+02 -1.31788e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87261e+04 -7.30619e+04 -2.66387e+04 3.23640e+02 -5.02939e+02 Constr. rmsd 3.48403e-06 DD step 1255999 vol min/aver 0.429 load imb.: force 6.0% pme mesh/force 1.070 Step Time 1256000 2512.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58650e+03 2.56750e+04 1.66846e+04 1.92734e+02 2.48931e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54688e+04 -2.41773e+03 -1.42885e+05 4.24716e+02 -1.30719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90873e+04 -7.16318e+04 -2.66729e+04 3.25631e+02 1.75363e+02 Constr. rmsd 3.44217e-06 DD step 1256999 vol min/aver 0.393 load imb.: force 5.1% pme mesh/force 1.057 Step Time 1257000 2514.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41315e+03 2.60793e+04 1.66271e+04 2.10684e+02 2.47168e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56302e+04 -2.85535e+03 -1.42128e+05 5.06215e+02 -1.30306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84508e+04 -7.18548e+04 -2.66091e+04 3.22123e+02 -1.15799e+02 Constr. rmsd 3.46812e-06 DD step 1257999 vol min/aver 0.431 load imb.: force 7.2% pme mesh/force 1.042 Step Time 1258000 2516.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45412e+03 2.57382e+04 1.66573e+04 2.08494e+02 2.48661e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52755e+04 -2.21303e+03 -1.42777e+05 4.60354e+02 -1.30260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90271e+04 -7.12331e+04 -2.66777e+04 3.25299e+02 -1.07011e+02 Constr. rmsd 3.58815e-06 DD step 1258999 vol min/aver 0.404 load imb.: force 5.3% pme mesh/force 1.052 Step Time 1259000 2518.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49084e+03 2.52231e+04 1.65547e+04 1.75841e+02 2.50792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55367e+04 -2.21015e+03 -1.43351e+05 4.73940e+02 -1.31672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80413e+04 -7.36303e+04 -2.66645e+04 3.19866e+02 -7.76118e-01 Constr. rmsd 3.47385e-06 DD step 1259999 vol min/aver 0.461 load imb.: force 6.5% pme mesh/force 1.045 Step Time 1260000 2520.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39510e+03 2.56542e+04 1.65721e+04 2.01094e+02 2.49227e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56157e+04 -2.31258e+03 -1.43586e+05 4.64849e+02 -1.31734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84656e+04 -7.32689e+04 -2.66316e+04 3.22205e+02 -4.64380e+02 Constr. rmsd 3.55031e-06 DD step 1260999 vol min/aver 0.474 load imb.: force 9.1% pme mesh/force 1.041 Step Time 1261000 2522.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53265e+03 2.52543e+04 1.65906e+04 1.85349e+02 2.47031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53746e+04 -2.08056e+03 -1.44068e+05 4.87696e+02 -1.32002e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87163e+04 -7.32855e+04 -2.64968e+04 3.23586e+02 -1.27333e+02 Constr. rmsd 3.34061e-06 DD step 1261999 vol min/aver 0.497 load imb.: force 4.7% pme mesh/force 1.065 Step Time 1262000 2524.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53893e+03 2.56940e+04 1.66451e+04 1.86856e+02 2.45719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57504e+04 -2.93109e+03 -1.42084e+05 4.51857e+02 -1.30792e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87458e+04 -7.20462e+04 -2.63268e+04 3.23749e+02 2.76207e+01 Constr. rmsd 3.36185e-06 DD step 1262999 vol min/aver 0.496 load imb.: force 7.1% pme mesh/force 1.034 Step Time 1263000 2526.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64538e+03 2.57922e+04 1.66021e+04 1.95253e+02 2.43493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55756e+04 -2.42077e+03 -1.43447e+05 4.48156e+02 -1.31325e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87730e+04 -7.25523e+04 -2.62521e+04 3.23899e+02 -1.75467e+02 Constr. rmsd 3.40064e-06 DD step 1263999 vol min/aver 0.518 load imb.: force 8.8% pme mesh/force 1.040 Step Time 1264000 2528.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66291e+03 2.58231e+04 1.67944e+04 1.65358e+02 2.45617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55142e+04 -2.72310e+03 -1.43181e+05 4.63048e+02 -1.31053e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89111e+04 -7.21419e+04 -2.61061e+04 3.24660e+02 -2.57389e+02 Constr. rmsd 3.38737e-06 DD step 1264999 vol min/aver 0.512 load imb.: force 5.6% pme mesh/force 1.037 Step Time 1265000 2530.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47222e+03 2.54783e+04 1.67014e+04 1.73358e+02 2.63339e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49270e+04 -2.37774e+03 -1.43383e+05 4.45837e+02 -1.30783e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84932e+04 -7.22901e+04 -2.63390e+04 3.22357e+02 2.33031e+02 Constr. rmsd 3.44821e-06 DD step 1265999 vol min/aver 0.501 load imb.: force 5.9% pme mesh/force 1.042 Step Time 1266000 2532.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51822e+03 2.58676e+04 1.64911e+04 1.89162e+02 2.52984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57115e+04 -3.02715e+03 -1.41819e+05 4.39683e+02 -1.30522e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84195e+04 -7.21029e+04 -2.63749e+04 3.21951e+02 1.97518e+02 Constr. rmsd 3.54887e-06 DD step 1266999 vol min/aver 0.525 load imb.: force 5.9% pme mesh/force 1.049 Step Time 1267000 2534.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47044e+03 2.56414e+04 1.64805e+04 2.01168e+02 2.45308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54990e+04 -2.42991e+03 -1.43027e+05 4.70029e+02 -1.31239e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.76637e+04 -7.35751e+04 -2.61062e+04 3.17785e+02 -4.65883e+02 Constr. rmsd 3.46867e-06 DD step 1267999 vol min/aver 0.502 load imb.: force 7.2% pme mesh/force 1.052 Step Time 1268000 2536.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58091e+03 2.51987e+04 1.63744e+04 1.75517e+02 2.58933e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51135e+04 -2.45676e+03 -1.43717e+05 4.64940e+02 -1.31904e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84095e+04 -7.34941e+04 -2.61827e+04 3.21895e+02 1.17376e+02 Constr. rmsd 3.43687e-06 DD step 1268999 vol min/aver 0.494 load imb.: force 7.4% pme mesh/force 1.048 Step Time 1269000 2538.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.29622e+03 2.55620e+04 1.64296e+04 1.57362e+02 2.40358e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52476e+04 -1.92832e+03 -1.43747e+05 4.45408e+02 -1.31629e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86928e+04 -7.29360e+04 -2.61599e+04 3.23457e+02 2.07932e+02 Constr. rmsd 3.66455e-06 DD step 1269999 vol min/aver 0.497 load imb.: force 7.1% pme mesh/force 1.023 Step Time 1270000 2540.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59696e+03 2.52253e+04 1.65086e+04 1.76610e+02 2.41316e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53719e+04 -3.59970e+03 -1.42256e+05 4.39803e+02 -1.31867e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86033e+04 -7.32637e+04 -2.58881e+04 3.22964e+02 -7.88046e+02 Constr. rmsd 3.58522e-06 DD step 1270999 vol min/aver 0.479 load imb.: force 7.2% pme mesh/force 1.061 Step Time 1271000 2542.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53027e+03 2.58023e+04 1.65358e+04 1.85258e+02 2.54450e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54745e+04 -3.22182e+03 -1.42298e+05 4.64776e+02 -1.30931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83245e+04 -7.26070e+04 -2.60495e+04 3.21427e+02 4.09159e+02 Constr. rmsd 3.52133e-06 DD step 1271999 vol min/aver 0.481 load imb.: force 8.7% pme mesh/force 1.058 Step Time 1272000 2544.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44915e+03 2.53409e+04 1.65248e+04 1.68687e+02 2.43177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53013e+04 -2.25219e+03 -1.44142e+05 4.48611e+02 -1.32331e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87283e+04 -7.36030e+04 -2.61919e+04 3.23652e+02 -3.32239e+02 Constr. rmsd 3.73836e-06 DD step 1272999 vol min/aver 0.447 load imb.: force 7.0% pme mesh/force 1.033 Step Time 1273000 2546.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46571e+03 2.58122e+04 1.65009e+04 1.95054e+02 2.51266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53888e+04 -2.79616e+03 -1.43052e+05 4.44426e+02 -1.31306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89367e+04 -7.23690e+04 -2.60550e+04 3.24801e+02 1.53790e+02 Constr. rmsd 3.47934e-06 DD step 1273999 vol min/aver 0.483 load imb.: force 4.5% pme mesh/force 1.063 Step Time 1274000 2548.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49686e+03 2.55732e+04 1.66620e+04 1.61666e+02 2.55519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56059e+04 -2.59132e+03 -1.42543e+05 4.34416e+02 -1.30857e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.95679e+04 -7.12891e+04 -2.59087e+04 3.28279e+02 2.67164e+02 Constr. rmsd 3.55642e-06 DD step 1274999 vol min/aver 0.458 load imb.: force 5.3% pme mesh/force 1.069 Step Time 1275000 2550.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45465e+03 2.54007e+04 1.66313e+04 2.02682e+02 2.48403e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53408e+04 -2.27968e+03 -1.43097e+05 4.51614e+02 -1.31092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84867e+04 -7.26057e+04 -2.61221e+04 3.22321e+02 -3.81513e+02 Constr. rmsd 3.44716e-06 DD step 1275999 vol min/aver 0.481 load imb.: force 6.8% pme mesh/force 1.050 Step Time 1276000 2552.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67463e+03 2.53320e+04 1.66048e+04 1.88996e+02 2.55689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56149e+04 -2.29053e+03 -1.42660e+05 4.62923e+02 -1.30745e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83943e+04 -7.23508e+04 -2.61094e+04 3.21812e+02 -2.12212e+01 Constr. rmsd 3.51662e-06 DD step 1276999 vol min/aver 0.501 load imb.: force 7.3% pme mesh/force 1.061 Step Time 1277000 2554.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56800e+03 2.54582e+04 1.66794e+04 2.01018e+02 2.46997e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50997e+04 -1.92218e+03 -1.43890e+05 4.51100e+02 -1.31085e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.97462e+04 -7.13385e+04 -2.59388e+04 3.29262e+02 1.45463e+01 Constr. rmsd 3.58009e-06 DD step 1277999 vol min/aver 0.434 load imb.: force 8.2% pme mesh/force 1.063 Step Time 1278000 2556.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59264e+03 2.53109e+04 1.67611e+04 1.66401e+02 2.63643e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53060e+04 -2.04918e+03 -1.43501e+05 4.75782e+02 -1.30913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87946e+04 -7.21182e+04 -2.58779e+04 3.24018e+02 7.90005e+01 Constr. rmsd 3.37214e-06 DD step 1278999 vol min/aver 0.460 load imb.: force 4.8% pme mesh/force 1.063 Step Time 1279000 2558.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57262e+03 2.51418e+04 1.67065e+04 1.99517e+02 2.53883e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50737e+04 -2.11357e+03 -1.43842e+05 4.69441e+02 -1.31400e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81575e+04 -7.32429e+04 -2.58103e+04 3.20507e+02 1.97592e+02 Constr. rmsd 3.37801e-06 DD step 1279999 vol min/aver 0.499 load imb.: force 7.1% pme mesh/force 1.067 Step Time 1280000 2560.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53019e+03 2.54412e+04 1.68242e+04 1.94595e+02 2.46876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54483e+04 -1.69155e+03 -1.44641e+05 4.65947e+02 -1.31856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86939e+04 -7.31620e+04 -2.57670e+04 3.23463e+02 -2.03812e+02 Constr. rmsd 3.43701e-06 DD step 1280999 vol min/aver 0.519 load imb.: force 6.5% pme mesh/force 1.055 Step Time 1281000 2562.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57905e+03 2.53986e+04 1.66860e+04 1.59324e+02 2.54699e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54278e+04 -2.24275e+03 -1.43380e+05 4.69497e+02 -1.31211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88824e+04 -7.23283e+04 -2.56717e+04 3.24502e+02 3.41813e+02 Constr. rmsd 3.46928e-06 DD step 1281999 vol min/aver 0.553 load imb.: force 4.4% pme mesh/force 1.061 Step Time 1282000 2564.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45322e+03 2.56957e+04 1.68621e+04 2.22384e+02 2.55151e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53030e+04 -2.10488e+03 -1.43809e+05 4.64702e+02 -1.30967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85451e+04 -7.24218e+04 -2.55010e+04 3.22643e+02 -1.10058e+01 Constr. rmsd 3.71556e-06 DD step 1282999 vol min/aver 0.468 load imb.: force 8.0% pme mesh/force 1.053 Step Time 1283000 2566.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38627e+03 2.56418e+04 1.66842e+04 1.76137e+02 2.53209e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49813e+04 -2.53939e+03 -1.43717e+05 4.63792e+02 -1.31354e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86275e+04 -7.27261e+04 -2.54711e+04 3.23097e+02 -3.77342e+02 Constr. rmsd 3.39476e-06 DD step 1283999 vol min/aver 0.475 load imb.: force 7.1% pme mesh/force 1.044 Step Time 1284000 2568.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52335e+03 2.52719e+04 1.65539e+04 1.44225e+02 2.58710e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52632e+04 -1.85572e+03 -1.44866e+05 4.51935e+02 -1.32452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81399e+04 -7.43120e+04 -2.53748e+04 3.20410e+02 1.45732e+02 Constr. rmsd 3.46941e-06 DD step 1284999 vol min/aver 0.515 load imb.: force 4.7% pme mesh/force 1.067 Step Time 1285000 2570.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41963e+03 2.50025e+04 1.65354e+04 1.78584e+02 2.55325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50519e+04 -2.21761e+03 -1.44020e+05 4.37810e+02 -1.32162e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92635e+04 -7.28985e+04 -2.55232e+04 3.26602e+02 9.23844e+01 Constr. rmsd 3.65936e-06 DD step 1285999 vol min/aver 0.528 load imb.: force 7.4% pme mesh/force 1.044 Step Time 1286000 2572.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44986e+03 2.57542e+04 1.65673e+04 1.99896e+02 2.56165e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49761e+04 -2.53562e+03 -1.43013e+05 4.36405e+02 -1.30555e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85974e+04 -7.19576e+04 -2.54561e+04 3.22931e+02 2.93442e+02 Constr. rmsd 3.53758e-06 DD step 1286999 vol min/aver 0.529 load imb.: force 9.0% pme mesh/force 1.030 Step Time 1287000 2574.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44107e+03 2.52928e+04 1.66858e+04 2.00066e+02 2.46155e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55120e+04 -2.80289e+03 -1.43039e+05 4.86810e+02 -1.31786e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82036e+04 -7.35820e+04 -2.54139e+04 3.20761e+02 2.25852e+01 Constr. rmsd 3.47603e-06 DD step 1287999 vol min/aver 0.475 load imb.: force 7.3% pme mesh/force 1.063 Step Time 1288000 2576.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58735e+03 2.52980e+04 1.67656e+04 2.08824e+02 2.56235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54400e+04 -3.36613e+03 -1.42525e+05 4.58109e+02 -1.31451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86122e+04 -7.28390e+04 -2.55473e+04 3.23013e+02 -6.46656e+02 Constr. rmsd 3.39113e-06 DD step 1288999 vol min/aver 0.529 load imb.: force 7.7% pme mesh/force 1.033 Step Time 1289000 2578.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33069e+03 2.56002e+04 1.66116e+04 1.96042e+02 2.47834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53824e+04 -2.39082e+03 -1.43616e+05 4.53837e+02 -1.31718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81051e+04 -7.36132e+04 -2.52461e+04 3.20218e+02 -1.51436e+02 Constr. rmsd 3.48367e-06 DD step 1289999 vol min/aver 0.460 load imb.: force 5.5% pme mesh/force 1.050 Step Time 1290000 2580.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46348e+03 2.52222e+04 1.65933e+04 1.94152e+02 2.44383e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53280e+04 -2.21965e+03 -1.43701e+05 4.37626e+02 -1.31894e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84697e+04 -7.34240e+04 -2.51972e+04 3.22227e+02 -5.38594e+02 Constr. rmsd 3.43084e-06 DD step 1290999 vol min/aver 0.489 load imb.: force 5.7% pme mesh/force 1.075 Step Time 1291000 2582.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.82291e+03 2.53946e+04 1.65222e+04 2.09809e+02 2.50862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51803e+04 -2.15191e+03 -1.44764e+05 4.77424e+02 -1.32161e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88028e+04 -7.33580e+04 -2.51657e+04 3.24063e+02 -5.01115e+01 Constr. rmsd 3.36905e-06 DD step 1291999 vol min/aver 0.495 load imb.: force 5.2% pme mesh/force 1.045 Step Time 1292000 2584.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44470e+03 2.57517e+04 1.69147e+04 1.46672e+02 2.63639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51636e+04 -2.78933e+03 -1.43018e+05 4.64233e+02 -1.30612e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84785e+04 -7.21338e+04 -2.51365e+04 3.22276e+02 3.85776e+01 Constr. rmsd 3.51523e-06 DD step 1292999 vol min/aver 0.507 load imb.: force 5.0% pme mesh/force 1.056 Step Time 1293000 2586.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41489e+03 2.53583e+04 1.64467e+04 1.66878e+02 2.52745e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50130e+04 -2.41586e+03 -1.44043e+05 4.86532e+02 -1.32071e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92571e+04 -7.28135e+04 -2.50958e+04 3.26567e+02 1.08271e+02 Constr. rmsd 3.59528e-06 DD step 1293999 vol min/aver 0.466 load imb.: force 5.9% pme mesh/force 1.048 Step Time 1294000 2588.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48878e+03 2.52927e+04 1.66468e+04 1.59008e+02 2.53604e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52066e+04 -2.94251e+03 -1.43155e+05 4.59366e+02 -1.31722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89748e+04 -7.27469e+04 -2.51660e+04 3.25011e+02 -2.56680e+02 Constr. rmsd 3.50380e-06 DD step 1294999 vol min/aver 0.502 load imb.: force 6.9% pme mesh/force 1.047 Step Time 1295000 2590.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46899e+03 2.55960e+04 1.67387e+04 1.84469e+02 2.41592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53556e+04 -2.75629e+03 -1.43476e+05 4.61851e+02 -1.31722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86389e+04 -7.30835e+04 -2.51579e+04 3.23160e+02 -2.66753e+02 Constr. rmsd 3.55926e-06 DD step 1295999 vol min/aver 0.505 load imb.: force 7.0% pme mesh/force 1.044 Step Time 1296000 2592.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46853e+03 2.53834e+04 1.65007e+04 1.83224e+02 2.63380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51686e+04 -2.96367e+03 -1.43117e+05 4.35018e+02 -1.31644e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90859e+04 -7.25585e+04 -2.51984e+04 3.25623e+02 -1.82315e+02 Constr. rmsd 3.40760e-06 DD step 1296999 vol min/aver 0.506 load imb.: force 7.3% pme mesh/force 1.067 Step Time 1297000 2594.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45718e+03 2.55457e+04 1.66177e+04 1.94364e+02 2.51693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50981e+04 -3.00437e+03 -1.42481e+05 4.73721e+02 -1.30778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83877e+04 -7.23899e+04 -2.51182e+04 3.21775e+02 9.00553e+01 Constr. rmsd 3.61503e-06 DD step 1297999 vol min/aver 0.541 load imb.: force 5.5% pme mesh/force 1.062 Step Time 1298000 2596.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37131e+03 2.53889e+04 1.64899e+04 1.96057e+02 2.53502e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51528e+04 -2.75592e+03 -1.42522e+05 5.01877e+02 -1.30947e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87776e+04 -7.21699e+04 -2.50332e+04 3.23924e+02 1.88205e+02 Constr. rmsd 3.45599e-06 DD step 1298999 vol min/aver 0.526 load imb.: force 9.6% pme mesh/force 1.030 Step Time 1299000 2598.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44949e+03 2.50698e+04 1.64589e+04 1.84950e+02 2.53580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52210e+04 -2.87424e+03 -1.42158e+05 4.42772e+02 -1.31111e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84726e+04 -7.26389e+04 -2.48995e+04 3.22243e+02 2.84277e+02 Constr. rmsd 3.60527e-06 DD step 1299999 vol min/aver 0.483 load imb.: force 6.4% pme mesh/force 1.046 Step Time 1300000 2600.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38124e+03 2.56356e+04 1.65646e+04 1.68145e+02 2.55317e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51996e+04 -2.74947e+03 -1.43442e+05 4.42035e+02 -1.31646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85293e+04 -7.31169e+04 -2.47738e+04 3.22555e+02 3.81673e+02 Constr. rmsd 3.50738e-06 DD step 1300999 vol min/aver 0.483 load imb.: force 9.5% pme mesh/force 1.024 Step Time 1301000 2602.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40421e+03 2.52055e+04 1.62520e+04 2.06942e+02 2.55032e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51151e+04 -2.57107e+03 -1.44012e+05 4.45599e+02 -1.32633e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80990e+04 -7.45344e+04 -2.49165e+04 3.20184e+02 2.31069e+02 Constr. rmsd 3.36429e-06 DD step 1301999 vol min/aver 0.470 load imb.: force 6.4% pme mesh/force 1.049 Step Time 1302000 2604.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34065e+03 2.54300e+04 1.65877e+04 2.03513e+02 2.54425e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51093e+04 -2.52346e+03 -1.43751e+05 4.17535e+02 -1.31860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88759e+04 -7.29844e+04 -2.49102e+04 3.24466e+02 -2.88277e+02 Constr. rmsd 3.49099e-06 DD step 1302999 vol min/aver 0.490 load imb.: force 10.6% pme mesh/force 1.020 Step Time 1303000 2606.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62008e+03 2.55007e+04 1.64786e+04 2.43430e+02 2.34373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55262e+04 -2.69137e+03 -1.43132e+05 4.59423e+02 -1.31703e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86017e+04 -7.31016e+04 -2.48884e+04 3.22955e+02 3.49193e+02 Constr. rmsd 3.62016e-06 DD step 1303999 vol min/aver 0.507 load imb.: force 7.4% pme mesh/force 1.056 Step Time 1304000 2608.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45710e+03 2.54033e+04 1.66214e+04 2.17670e+02 2.54902e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54550e+04 -2.65963e+03 -1.43192e+05 4.66347e+02 -1.31592e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82588e+04 -7.33333e+04 -2.48731e+04 3.21065e+02 -3.05916e+01 Constr. rmsd 3.42397e-06 DD step 1304999 vol min/aver 0.509 load imb.: force 6.2% pme mesh/force 1.052 Step Time 1305000 2610.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40610e+03 2.53430e+04 1.66278e+04 1.77057e+02 2.55202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50731e+04 -1.89217e+03 -1.44425e+05 4.54928e+02 -1.31829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87268e+04 -7.31024e+04 -2.48394e+04 3.23644e+02 1.53846e+02 Constr. rmsd 3.46709e-06 DD step 1305999 vol min/aver 0.500 load imb.: force 10.2% pme mesh/force 1.019 Step Time 1306000 2612.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57343e+03 2.57345e+04 1.65216e+04 1.75820e+02 2.55912e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53049e+04 -1.82062e+03 -1.43588e+05 4.51976e+02 -1.30697e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83752e+04 -7.23221e+04 -2.47457e+04 3.21707e+02 4.62001e+02 Constr. rmsd 3.41803e-06 DD step 1306999 vol min/aver 0.505 load imb.: force 7.2% pme mesh/force 1.039 Step Time 1307000 2614.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57607e+03 2.54441e+04 1.65348e+04 1.98044e+02 2.50644e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50216e+04 -2.29164e+03 -1.43464e+05 4.26980e+02 -1.31091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83832e+04 -7.27080e+04 -2.48030e+04 3.21751e+02 -6.46538e+01 Constr. rmsd 3.37356e-06 DD step 1307999 vol min/aver 0.492 load imb.: force 7.4% pme mesh/force 1.038 Step Time 1308000 2616.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42391e+03 2.52922e+04 1.65217e+04 1.74760e+02 2.56579e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47873e+04 -2.59308e+03 -1.43887e+05 4.68763e+02 -1.31820e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82174e+04 -7.36026e+04 -2.47360e+04 3.20837e+02 -1.73469e+01 Constr. rmsd 3.51847e-06 DD step 1308999 vol min/aver 0.493 load imb.: force 5.7% pme mesh/force 1.042 Step Time 1309000 2618.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53891e+03 2.50915e+04 1.66183e+04 2.03423e+02 2.47515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51361e+04 -2.49214e+03 -1.43759e+05 4.63055e+02 -1.31997e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89157e+04 -7.30809e+04 -2.48087e+04 3.24685e+02 -2.48413e+02 Constr. rmsd 3.51598e-06 DD step 1309999 vol min/aver 0.485 load imb.: force 6.4% pme mesh/force 1.054 Step Time 1310000 2620.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42646e+03 2.56448e+04 1.66921e+04 1.97476e+02 2.54335e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51301e+04 -1.96709e+03 -1.43677e+05 4.48411e+02 -1.30821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85367e+04 -7.22847e+04 -2.48466e+04 3.22596e+02 4.08665e+02 Constr. rmsd 3.29238e-06 DD step 1310999 vol min/aver 0.515 load imb.: force 6.9% pme mesh/force 1.041 Step Time 1311000 2622.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47118e+03 2.56441e+04 1.67283e+04 1.91984e+02 2.48613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56555e+04 -2.62099e+03 -1.42806e+05 4.57923e+02 -1.31103e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84021e+04 -7.27006e+04 -2.47599e+04 3.21855e+02 -1.48604e+02 Constr. rmsd 3.30248e-06 DD step 1311999 vol min/aver 0.502 load imb.: force 6.0% pme mesh/force 1.063 Step Time 1312000 2624.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50881e+03 2.53228e+04 1.65455e+04 1.96205e+02 2.51672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49473e+04 -2.12220e+03 -1.43611e+05 4.96054e+02 -1.31095e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82806e+04 -7.28141e+04 -2.47254e+04 3.21185e+02 -4.61547e+02 Constr. rmsd 3.52197e-06 DD step 1312999 vol min/aver 0.512 load imb.: force 5.0% pme mesh/force 1.063 Step Time 1313000 2626.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56317e+03 2.52978e+04 1.66675e+04 2.01359e+02 2.48603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54133e+04 -2.61299e+03 -1.43123e+05 4.82483e+02 -1.31451e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83089e+04 -7.31419e+04 -2.47452e+04 3.21341e+02 2.66965e+02 Constr. rmsd 3.41794e-06 DD step 1313999 vol min/aver 0.507 load imb.: force 6.7% pme mesh/force 1.065 Step Time 1314000 2628.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55524e+03 2.53640e+04 1.66621e+04 1.68441e+02 2.57497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55572e+04 -2.68382e+03 -1.42023e+05 4.76280e+02 -1.30463e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82429e+04 -7.22200e+04 -2.47419e+04 3.20978e+02 1.58315e+02 Constr. rmsd 3.35768e-06 DD step 1314999 vol min/aver 0.510 load imb.: force 5.8% pme mesh/force 1.062 Step Time 1315000 2630.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61113e+03 2.56622e+04 1.66566e+04 1.74559e+02 2.60754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55331e+04 -3.18410e+03 -1.41712e+05 4.66827e+02 -1.30251e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81735e+04 -7.20773e+04 -2.46224e+04 3.20595e+02 7.46084e+00 Constr. rmsd 3.48378e-06 DD step 1315999 vol min/aver 0.521 load imb.: force 8.3% pme mesh/force 1.042 Step Time 1316000 2632.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37931e+03 2.52855e+04 1.68838e+04 2.00601e+02 2.64600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52094e+04 -2.74961e+03 -1.42562e+05 4.40349e+02 -1.30686e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79314e+04 -7.27543e+04 -2.45463e+04 3.19261e+02 2.14069e+00 Constr. rmsd 3.38152e-06 DD step 1316999 vol min/aver 0.482 load imb.: force 7.2% pme mesh/force 1.049 Step Time 1317000 2634.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39371e+03 2.53064e+04 1.67111e+04 1.58944e+02 2.55212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55986e+04 -2.35008e+03 -1.43515e+05 4.53987e+02 -1.31887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79836e+04 -7.39035e+04 -2.43970e+04 3.19548e+02 -2.48317e+02 Constr. rmsd 3.35088e-06 DD step 1317999 vol min/aver 0.523 load imb.: force 6.5% pme mesh/force 1.053 Step Time 1318000 2636.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45691e+03 2.55033e+04 1.67706e+04 1.96604e+02 2.50656e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54247e+04 -2.92702e+03 -1.42852e+05 4.66018e+02 -1.31304e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85091e+04 -7.27947e+04 -2.44434e+04 3.22445e+02 -2.33059e+02 Constr. rmsd 3.43131e-06 DD step 1318999 vol min/aver 0.501 load imb.: force 7.1% pme mesh/force 1.063 Step Time 1319000 2638.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47042e+03 2.54330e+04 1.67073e+04 1.67971e+02 2.57781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53403e+04 -3.08054e+03 -1.42342e+05 4.74998e+02 -1.30931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87582e+04 -7.21727e+04 -2.43207e+04 3.23817e+02 5.33061e+01 Constr. rmsd 3.51752e-06 DD step 1319999 vol min/aver 0.496 load imb.: force 6.3% pme mesh/force 1.060 Step Time 1320000 2640.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44523e+03 2.56432e+04 1.67662e+04 1.87348e+02 2.45508e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51295e+04 -2.58689e+03 -1.43045e+05 4.29033e+02 -1.30835e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86977e+04 -7.21373e+04 -2.42578e+04 3.23484e+02 1.28946e+02 Constr. rmsd 3.39647e-06 DD step 1320999 vol min/aver 0.566 load imb.: force 5.3% pme mesh/force 1.056 Step Time 1321000 2642.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34979e+03 2.49819e+04 1.66696e+04 1.75676e+02 2.57697e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50898e+04 -2.93375e+03 -1.42714e+05 4.31388e+02 -1.31552e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84755e+04 -7.30766e+04 -2.42486e+04 3.22259e+02 1.00450e+02 Constr. rmsd 3.45934e-06 DD step 1321999 vol min/aver 0.535 load imb.: force 5.6% pme mesh/force 1.058 Step Time 1322000 2644.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39555e+03 2.55607e+04 1.67590e+04 2.07677e+02 2.52251e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50391e+04 -3.11785e+03 -1.42715e+05 4.65350e+02 -1.30961e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81165e+04 -7.28444e+04 -2.40540e+04 3.20281e+02 -1.67108e+02 Constr. rmsd 3.41262e-06 DD step 1322999 vol min/aver 0.510 load imb.: force 4.8% pme mesh/force 1.051 Step Time 1323000 2646.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66755e+03 2.58066e+04 1.65222e+04 1.69341e+02 2.47794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52752e+04 -2.49687e+03 -1.42495e+05 4.49000e+02 -1.30174e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87952e+04 -7.13791e+04 -2.41074e+04 3.24021e+02 -3.23964e+02 Constr. rmsd 3.52437e-06 DD step 1323999 vol min/aver 0.494 load imb.: force 5.3% pme mesh/force 1.049 Step Time 1324000 2648.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.78383e+03 2.58147e+04 1.67225e+04 1.69326e+02 2.52010e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53142e+04 -2.76238e+03 -1.42175e+05 4.46924e+02 -1.29794e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91848e+04 -7.06094e+04 -2.40292e+04 3.26168e+02 5.07253e+02 Constr. rmsd 3.51475e-06 DD step 1324999 vol min/aver 0.495 load imb.: force 6.8% pme mesh/force 1.063 Step Time 1325000 2650.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39962e+03 2.52788e+04 1.67213e+04 2.01933e+02 2.64712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50345e+04 -2.08530e+03 -1.43513e+05 4.61276e+02 -1.30923e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.95968e+04 -7.13260e+04 -2.42115e+04 3.28439e+02 4.70429e+02 Constr. rmsd 3.75438e-06 DD step 1325999 vol min/aver 0.500 load imb.: force 5.5% pme mesh/force 1.068 Step Time 1326000 2652.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44664e+03 2.56131e+04 1.67919e+04 1.66106e+02 2.58906e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49015e+04 -3.00395e+03 -1.42431e+05 4.17386e+02 -1.30313e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87350e+04 -7.15776e+04 -2.39890e+04 3.23689e+02 -1.79522e+02 Constr. rmsd 3.44208e-06 DD step 1326999 vol min/aver 0.472 load imb.: force 6.6% pme mesh/force 1.053 Step Time 1327000 2654.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46770e+03 2.55495e+04 1.65756e+04 1.87156e+02 2.49669e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52985e+04 -2.66289e+03 -1.41988e+05 4.46120e+02 -1.30227e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89707e+04 -7.12563e+04 -2.41460e+04 3.24988e+02 -1.04506e+00 Constr. rmsd 3.56878e-06 DD step 1327999 vol min/aver 0.480 load imb.: force 4.6% pme mesh/force 1.054 Step Time 1328000 2656.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45865e+03 2.55117e+04 1.67649e+04 1.69125e+02 2.51798e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51831e+04 -3.31718e+03 -1.41913e+05 4.61095e+02 -1.30530e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81829e+04 -7.23473e+04 -2.40014e+04 3.20647e+02 2.57877e+02 Constr. rmsd 3.42542e-06 DD step 1328999 vol min/aver 0.477 load imb.: force 5.8% pme mesh/force 1.058 Step Time 1329000 2658.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58032e+03 2.52383e+04 1.65206e+04 2.08042e+02 2.44366e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50419e+04 -3.18805e+03 -1.42552e+05 4.32356e+02 -1.31359e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84112e+04 -7.29474e+04 -2.39213e+04 3.21905e+02 -9.44424e+02 Constr. rmsd 3.55240e-06 DD step 1329999 vol min/aver 0.493 load imb.: force 9.2% pme mesh/force 1.030 Step Time 1330000 2660.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39539e+03 2.57410e+04 1.65970e+04 1.84343e+02 2.44132e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56128e+04 -2.25077e+03 -1.43556e+05 4.85010e+02 -1.31576e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81252e+04 -7.34503e+04 -2.38832e+04 3.20329e+02 1.80728e+02 Constr. rmsd 3.44132e-06 DD step 1330999 vol min/aver 0.537 load imb.: force 7.0% pme mesh/force 1.064 Step Time 1331000 2662.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45663e+03 2.48623e+04 1.67524e+04 1.61474e+02 2.57091e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55009e+04 -2.49868e+03 -1.42960e+05 4.59466e+02 -1.31696e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89474e+04 -7.27490e+04 -2.38521e+04 3.24860e+02 -4.31063e+01 Constr. rmsd 3.51333e-06 DD step 1331999 vol min/aver 0.507 load imb.: force 6.8% pme mesh/force 1.060 Step Time 1332000 2664.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62391e+03 2.51338e+04 1.67690e+04 1.56151e+02 2.56099e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.57674e+04 -2.03227e+03 -1.43604e+05 4.59462e+02 -1.31701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.76322e+04 -7.40684e+04 -2.38094e+04 3.17612e+02 -1.14701e+02 Constr. rmsd 3.23693e-06 DD step 1332999 vol min/aver 0.477 load imb.: force 6.1% pme mesh/force 1.052 Step Time 1333000 2666.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43181e+03 2.53647e+04 1.65586e+04 1.85108e+02 2.56020e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52214e+04 -2.82411e+03 -1.44051e+05 4.78965e+02 -1.32517e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79056e+04 -7.46117e+04 -2.37321e+04 3.19118e+02 -2.08425e+02 Constr. rmsd 3.30498e-06 DD step 1333999 vol min/aver 0.504 load imb.: force 5.0% pme mesh/force 1.060 Step Time 1334000 2668.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47176e+03 2.49496e+04 1.66150e+04 1.86401e+02 2.46045e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53833e+04 -2.07232e+03 -1.44096e+05 4.46664e+02 -1.32421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79590e+04 -7.44624e+04 -2.37043e+04 3.19413e+02 3.02941e+02 Constr. rmsd 3.37045e-06 DD step 1334999 vol min/aver 0.464 load imb.: force 6.2% pme mesh/force 1.045 Step Time 1335000 2670.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55000e+03 2.51443e+04 1.67443e+04 1.91267e+02 2.53051e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54896e+04 -2.56194e+03 -1.42442e+05 4.61244e+02 -1.30872e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86058e+04 -7.22661e+04 -2.37732e+04 3.22977e+02 6.72490e+01 Constr. rmsd 3.42345e-06 DD step 1335999 vol min/aver 0.470 load imb.: force 4.0% pme mesh/force 1.057 Step Time 1336000 2672.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54566e+03 2.58321e+04 1.67937e+04 2.00378e+02 2.54033e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54148e+04 -2.34484e+03 -1.42914e+05 4.88522e+02 -1.30273e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93526e+04 -7.09199e+04 -2.38554e+04 3.27093e+02 3.21777e+02 Constr. rmsd 3.62910e-06 DD step 1336999 vol min/aver 0.507 load imb.: force 7.4% pme mesh/force 1.049 Step Time 1337000 2674.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46584e+03 2.57871e+04 1.68686e+04 2.22552e+02 2.56103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55293e+04 -2.53041e+03 -1.42556e+05 4.16592e+02 -1.30294e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84271e+04 -7.18665e+04 -2.38245e+04 3.21992e+02 3.02415e+02 Constr. rmsd 3.38629e-06 DD step 1337999 vol min/aver 0.517 load imb.: force 6.8% pme mesh/force 1.041 Step Time 1338000 2676.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66566e+03 2.55653e+04 1.66766e+04 1.67700e+02 2.56169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53841e+04 -2.86565e+03 -1.42190e+05 4.91773e+02 -1.30311e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92061e+04 -7.11045e+04 -2.37073e+04 3.26286e+02 -5.17956e+02 Constr. rmsd 3.47863e-06 DD step 1338999 vol min/aver 0.541 load imb.: force 6.1% pme mesh/force 1.081 Step Time 1339000 2678.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60467e+03 2.55941e+04 1.67163e+04 1.78534e+02 2.60828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53956e+04 -1.98601e+03 -1.42702e+05 4.59894e+02 -1.29921e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89392e+04 -7.09823e+04 -2.38151e+04 3.24815e+02 -6.52950e+00 Constr. rmsd 3.59598e-06 DD step 1339999 vol min/aver 0.547 load imb.: force 5.9% pme mesh/force 1.066 Step Time 1340000 2680.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34160e+03 2.56408e+04 1.67581e+04 1.70929e+02 2.47241e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56853e+04 -2.47170e+03 -1.42233e+05 4.47737e+02 -1.30558e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88192e+04 -7.17387e+04 -2.38632e+04 3.24153e+02 -1.71172e+02 Constr. rmsd 3.60756e-06 DD step 1340999 vol min/aver 0.517 load imb.: force 7.6% pme mesh/force 1.080 Step Time 1341000 2682.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36416e+03 2.55585e+04 1.68482e+04 1.68142e+02 2.51127e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54338e+04 -2.38840e+03 -1.41743e+05 4.42777e+02 -1.29672e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94046e+04 -7.02671e+04 -2.37092e+04 3.27380e+02 -1.03979e+02 Constr. rmsd 3.61404e-06 DD step 1341999 vol min/aver 0.521 load imb.: force 7.1% pme mesh/force 1.060 Step Time 1342000 2684.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53260e+03 2.52898e+04 1.68090e+04 2.05785e+02 2.54634e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56175e+04 -2.47447e+03 -1.42304e+05 5.02829e+02 -1.30509e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90055e+04 -7.15040e+04 -2.36597e+04 3.25180e+02 -1.94801e+01 Constr. rmsd 3.63702e-06 DD step 1342999 vol min/aver 0.515 load imb.: force 7.8% pme mesh/force 1.042 Step Time 1343000 2686.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46667e+03 2.58046e+04 1.66524e+04 1.66733e+02 2.40754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56644e+04 -3.53255e+03 -1.41618e+05 4.53117e+02 -1.30864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90065e+04 -7.18575e+04 -2.33209e+04 3.25185e+02 -4.19553e+02 Constr. rmsd 3.41985e-06 DD step 1343999 vol min/aver 0.558 load imb.: force 6.5% pme mesh/force 1.051 Step Time 1344000 2688.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58024e+03 2.55839e+04 1.66120e+04 2.19087e+02 2.59208e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53423e+04 -2.57289e+03 -1.42471e+05 4.51499e+02 -1.30347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91757e+04 -7.11712e+04 -2.33213e+04 3.26118e+02 3.21461e+02 Constr. rmsd 3.42056e-06 DD step 1344999 vol min/aver 0.517 load imb.: force 4.8% pme mesh/force 1.059 Step Time 1345000 2690.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68460e+03 2.56885e+04 1.65697e+04 1.97469e+02 2.52418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52620e+04 -3.43765e+03 -1.41840e+05 4.14788e+02 -1.30460e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.95009e+04 -7.09595e+04 -2.33485e+04 3.27910e+02 6.55329e+01 Constr. rmsd 3.48384e-06 DD step 1345999 vol min/aver 0.488 load imb.: force 5.9% pme mesh/force 1.043 Step Time 1346000 2692.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51693e+03 2.55865e+04 1.68214e+04 2.02026e+02 2.57377e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55582e+04 -2.39815e+03 -1.42588e+05 4.64790e+02 -1.30379e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91469e+04 -7.12321e+04 -2.33074e+04 3.25959e+02 5.24352e+01 Constr. rmsd 3.58041e-06 DD step 1346999 vol min/aver 0.515 load imb.: force 5.9% pme mesh/force 1.059 Step Time 1347000 2694.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47089e+03 2.51898e+04 1.66384e+04 2.04121e+02 2.53204e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54501e+04 -2.78315e+03 -1.42286e+05 4.30328e+02 -1.31054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93931e+04 -7.16609e+04 -2.34074e+04 3.27316e+02 -3.63094e+02 Constr. rmsd 3.60021e-06 DD step 1347999 vol min/aver 0.503 load imb.: force 6.7% pme mesh/force 1.070 Step Time 1348000 2696.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47359e+03 2.52584e+04 1.65353e+04 1.94971e+02 2.45800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53674e+04 -2.63918e+03 -1.42470e+05 4.48700e+02 -1.31108e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90390e+04 -7.20688e+04 -2.31962e+04 3.25365e+02 7.66981e+01 Constr. rmsd 3.60377e-06 DD step 1348999 vol min/aver 0.499 load imb.: force 6.0% pme mesh/force 1.061 Step Time 1349000 2698.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57775e+03 2.56389e+04 1.67424e+04 1.66730e+02 2.51777e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56470e+04 -2.94994e+03 -1.42987e+05 4.60744e+02 -1.31480e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79843e+04 -7.34958e+04 -2.29383e+04 3.19552e+02 8.60924e+01 Constr. rmsd 3.33058e-06 DD step 1349999 vol min/aver 0.511 load imb.: force 6.7% pme mesh/force 1.040 Step Time 1350000 2700.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63870e+03 2.57516e+04 1.66170e+04 2.15240e+02 2.47593e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55426e+04 -2.37421e+03 -1.43606e+05 4.83184e+02 -1.31341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87790e+04 -7.25619e+04 -2.28956e+04 3.23932e+02 2.04867e+02 Constr. rmsd 3.68791e-06 DD step 1350999 vol min/aver 0.454 load imb.: force 11.0% pme mesh/force 1.052 Step Time 1351000 2702.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46015e+03 2.57973e+04 1.64459e+04 1.70278e+02 2.44917e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56305e+04 -2.95863e+03 -1.42645e+05 4.69134e+02 -1.31443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89209e+04 -7.25216e+04 -2.29979e+04 3.24714e+02 7.25317e+02 Constr. rmsd 3.59799e-06 DD step 1351999 vol min/aver 0.464 load imb.: force 8.8% pme mesh/force 1.022 Step Time 1352000 2704.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57819e+03 2.54919e+04 1.67100e+04 1.79745e+02 2.48380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.59446e+04 -3.06242e+03 -1.42462e+05 4.63743e+02 -1.31562e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84791e+04 -7.30830e+04 -2.29819e+04 3.22279e+02 -3.61057e+02 Constr. rmsd 3.59890e-06 DD step 1352999 vol min/aver 0.468 load imb.: force 7.2% pme mesh/force 1.074 Step Time 1353000 2706.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63437e+03 2.56687e+04 1.67345e+04 2.04778e+02 2.53247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56058e+04 -2.53959e+03 -1.43201e+05 4.80107e+02 -1.31091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82603e+04 -7.28309e+04 -2.29220e+04 3.21073e+02 -2.90783e+02 Constr. rmsd 3.40684e-06 DD step 1353999 vol min/aver 0.440 load imb.: force 5.2% pme mesh/force 1.052 Step Time 1354000 2708.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57446e+03 2.55425e+04 1.67970e+04 1.70486e+02 2.50191e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53615e+04 -3.22892e+03 -1.41935e+05 4.46768e+02 -1.30492e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90887e+04 -7.14035e+04 -2.29132e+04 3.25639e+02 -4.53694e+02 Constr. rmsd 3.44287e-06 DD step 1354999 vol min/aver 0.503 load imb.: force 5.5% pme mesh/force 1.066 Step Time 1355000 2710.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55848e+03 2.54103e+04 1.67541e+04 2.23328e+02 2.66442e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55069e+04 -2.41421e+03 -1.42509e+05 4.85338e+02 -1.30334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84718e+04 -7.18623e+04 -2.30844e+04 3.22239e+02 -6.94657e+01 Constr. rmsd 3.49473e-06 DD step 1355999 vol min/aver 0.492 load imb.: force 6.8% pme mesh/force 1.057 Step Time 1356000 2712.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34706e+03 2.48601e+04 1.66305e+04 1.59042e+02 2.58592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54327e+04 -2.43535e+03 -1.43881e+05 4.60983e+02 -1.32705e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79307e+04 -7.47745e+04 -2.29261e+04 3.19257e+02 5.11271e+02 Constr. rmsd 3.38327e-06 DD step 1356999 vol min/aver 0.432 load imb.: force 5.7% pme mesh/force 1.068 Step Time 1357000 2714.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65855e+03 2.57033e+04 1.66153e+04 1.81209e+02 2.34743e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55317e+04 -2.65769e+03 -1.42854e+05 4.60071e+02 -1.31078e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92881e+04 -7.17895e+04 -2.28254e+04 3.26737e+02 -4.07209e+02 Constr. rmsd 3.43893e-06 DD step 1357999 vol min/aver 0.471 load imb.: force 6.1% pme mesh/force 1.065 Step Time 1358000 2716.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51552e+03 2.55435e+04 1.64833e+04 1.86664e+02 2.53516e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54026e+04 -2.39026e+03 -1.42484e+05 4.97033e+02 -1.30515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82591e+04 -7.22562e+04 -2.28927e+04 3.21067e+02 2.06033e+02 Constr. rmsd 3.63757e-06 DD step 1358999 vol min/aver 0.494 load imb.: force 6.2% pme mesh/force 1.056 Step Time 1359000 2718.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39750e+03 2.53723e+04 1.65043e+04 1.92375e+02 2.44369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53484e+04 -2.62725e+03 -1.42824e+05 4.69953e+02 -1.31419e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82775e+04 -7.31420e+04 -2.29417e+04 3.21168e+02 -1.38621e+02 Constr. rmsd 3.43987e-06 DD step 1359999 vol min/aver 0.448 load imb.: force 9.0% pme mesh/force 1.049 Step Time 1360000 2720.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59750e+03 2.51645e+04 1.66179e+04 1.81627e+02 2.46807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51810e+04 -2.48383e+03 -1.44208e+05 5.10532e+02 -1.32333e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80329e+04 -7.42999e+04 -2.29664e+04 3.19820e+02 -4.05363e+02 Constr. rmsd 3.47804e-06 DD step 1360999 vol min/aver 0.468 load imb.: force 8.1% pme mesh/force 1.052 Step Time 1361000 2722.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.31414e+03 2.55655e+04 1.63541e+04 1.57778e+02 2.35668e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53866e+04 -2.62134e+03 -1.43158e+05 4.91645e+02 -1.31926e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80311e+04 -7.38952e+04 -2.30537e+04 3.19810e+02 -4.05624e+02 Constr. rmsd 3.55512e-06 DD step 1361999 vol min/aver 0.452 load imb.: force 6.5% pme mesh/force 1.058 Step Time 1362000 2724.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44134e+03 2.55353e+04 1.64265e+04 1.89050e+02 2.46245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53576e+04 -2.94160e+03 -1.43133e+05 4.87941e+02 -1.31889e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78336e+04 -7.40559e+04 -2.28120e+04 3.18722e+02 -3.12430e+02 Constr. rmsd 3.34163e-06 DD step 1362999 vol min/aver 0.480 load imb.: force 5.8% pme mesh/force 1.047 Step Time 1363000 2726.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66032e+03 2.52390e+04 1.64461e+04 1.95405e+02 2.37463e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54442e+04 -2.75008e+03 -1.42916e+05 4.59609e+02 -1.31735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84915e+04 -7.32433e+04 -2.27390e+04 3.22347e+02 -4.61985e+02 Constr. rmsd 3.45965e-06 DD step 1363999 vol min/aver 0.431 load imb.: force 7.3% pme mesh/force 1.036 Step Time 1364000 2728.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38265e+03 2.49641e+04 1.66439e+04 1.89005e+02 2.50545e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53184e+04 -2.66839e+03 -1.43158e+05 4.59872e+02 -1.32000e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86972e+04 -7.33023e+04 -2.25586e+04 3.23481e+02 -1.94589e+02 Constr. rmsd 3.49354e-06 DD step 1364999 vol min/aver 0.407 load imb.: force 6.2% pme mesh/force 1.053 Step Time 1365000 2730.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52221e+03 2.54365e+04 1.66720e+04 2.14947e+02 2.53118e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52334e+04 -3.07464e+03 -1.43201e+05 4.61056e+02 -1.31671e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83774e+04 -7.32935e+04 -2.24820e+04 3.21719e+02 -2.42771e+02 Constr. rmsd 3.37464e-06 DD step 1365999 vol min/aver 0.506 load imb.: force 7.4% pme mesh/force 1.067 Step Time 1366000 2732.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50085e+03 2.51893e+04 1.65620e+04 1.48383e+02 2.48103e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53955e+04 -2.84214e+03 -1.43288e+05 4.41725e+02 -1.32203e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86635e+04 -7.35393e+04 -2.26063e+04 3.23295e+02 -2.24439e+02 Constr. rmsd 3.59153e-06 DD step 1366999 vol min/aver 0.485 load imb.: force 6.0% pme mesh/force 1.053 Step Time 1367000 2734.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50068e+03 2.50488e+04 1.63571e+04 2.25896e+02 2.50585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51762e+04 -2.95849e+03 -1.42652e+05 4.30048e+02 -1.31718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87362e+04 -7.29822e+04 -2.26192e+04 3.23696e+02 -3.69248e+02 Constr. rmsd 3.39111e-06 DD step 1367999 vol min/aver 0.476 load imb.: force 7.9% pme mesh/force 1.067 Step Time 1368000 2736.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48783e+03 2.51701e+04 1.65306e+04 1.96096e+02 2.63350e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51210e+04 -2.88254e+03 -1.42763e+05 4.56247e+02 -1.31293e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92225e+04 -7.20701e+04 -2.25105e+04 3.26376e+02 -1.42524e+02 Constr. rmsd 3.60984e-06 DD step 1368999 vol min/aver 0.510 load imb.: force 6.2% pme mesh/force 1.050 Step Time 1369000 2738.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40337e+03 2.55282e+04 1.65680e+04 2.08402e+02 2.56396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53911e+04 -1.97779e+03 -1.43896e+05 4.89192e+02 -1.31504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87825e+04 -7.27216e+04 -2.24374e+04 3.23951e+02 9.31982e+01 Constr. rmsd 3.51849e-06 DD step 1369999 vol min/aver 0.492 load imb.: force 8.3% pme mesh/force 1.051 Step Time 1370000 2740.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44231e+03 2.55915e+04 1.66533e+04 1.93038e+02 2.51308e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54608e+04 -2.97943e+03 -1.42804e+05 5.01250e+02 -1.31349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86408e+04 -7.27085e+04 -2.23910e+04 3.23170e+02 1.53959e+02 Constr. rmsd 3.50318e-06 DD step 1370999 vol min/aver 0.463 load imb.: force 5.7% pme mesh/force 1.059 Step Time 1371000 2742.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41615e+03 2.59412e+04 1.66113e+04 1.68876e+02 2.54353e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52860e+04 -3.45180e+03 -1.42340e+05 4.61961e+02 -1.30935e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85719e+04 -7.23632e+04 -2.22394e+04 3.22791e+02 -1.08464e+02 Constr. rmsd 3.60323e-06 DD step 1371999 vol min/aver 0.467 load imb.: force 10.1% pme mesh/force 1.030 Step Time 1372000 2744.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70299e+03 2.53995e+04 1.65859e+04 2.22579e+02 2.45649e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50535e+04 -2.90171e+03 -1.43390e+05 4.45652e+02 -1.31532e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83688e+04 -7.31634e+04 -2.21089e+04 3.21671e+02 -6.37863e+02 Constr. rmsd 3.50085e-06 DD step 1372999 vol min/aver 0.446 load imb.: force 7.2% pme mesh/force 1.050 Step Time 1373000 2746.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36785e+03 2.54050e+04 1.66677e+04 1.74506e+02 2.50322e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47596e+04 -2.57198e+03 -1.43611e+05 4.60019e+02 -1.31364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86926e+04 -7.26714e+04 -2.21118e+04 3.23456e+02 -5.47335e+02 Constr. rmsd 3.59005e-06 DD step 1373999 vol min/aver 0.471 load imb.: force 5.4% pme mesh/force 1.063 Step Time 1374000 2748.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51085e+03 2.53924e+04 1.65919e+04 1.98563e+02 2.56177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47875e+04 -2.63262e+03 -1.43660e+05 4.60372e+02 -1.31365e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85862e+04 -7.27785e+04 -2.20276e+04 3.22869e+02 6.42814e+01 Constr. rmsd 3.67112e-06 DD step 1374999 vol min/aver 0.505 load imb.: force 6.1% pme mesh/force 1.052 Step Time 1375000 2750.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58067e+03 2.50940e+04 1.66224e+04 1.93048e+02 2.48533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48738e+04 -2.97799e+03 -1.44078e+05 4.71141e+02 -1.32483e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80179e+04 -7.44652e+04 -2.20700e+04 3.19738e+02 -5.29475e+01 Constr. rmsd 3.46623e-06 DD step 1375999 vol min/aver 0.464 load imb.: force 8.2% pme mesh/force 1.039 Step Time 1376000 2752.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46536e+03 2.50243e+04 1.65892e+04 1.80220e+02 2.54381e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53434e+04 -2.19119e+03 -1.44867e+05 4.41306e+02 -1.33158e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80424e+04 -7.51152e+04 -2.21236e+04 3.19873e+02 1.79660e+02 Constr. rmsd 3.46857e-06 DD step 1376999 vol min/aver 0.460 load imb.: force 8.7% pme mesh/force 1.024 Step Time 1377000 2754.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60548e+03 2.53882e+04 1.64882e+04 1.61520e+02 2.58667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49892e+04 -2.67207e+03 -1.44099e+05 4.58313e+02 -1.32072e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85028e+04 -7.35692e+04 -2.20911e+04 3.22410e+02 -1.96720e+02 Constr. rmsd 3.46111e-06 DD step 1377999 vol min/aver 0.477 load imb.: force 8.1% pme mesh/force 1.045 Step Time 1378000 2756.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41931e+03 2.53882e+04 1.66041e+04 1.81378e+02 2.53303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51943e+04 -2.50555e+03 -1.43786e+05 4.09064e+02 -1.31951e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84679e+04 -7.34829e+04 -2.19781e+04 3.22217e+02 1.00623e+01 Constr. rmsd 3.60719e-06 DD step 1378999 vol min/aver 0.542 load imb.: force 5.7% pme mesh/force 1.049 Step Time 1379000 2758.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41781e+03 2.55537e+04 1.65708e+04 1.68595e+02 2.56606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50818e+04 -2.69310e+03 -1.43068e+05 4.76237e+02 -1.31089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84615e+04 -7.26279e+04 -2.18282e+04 3.22182e+02 5.85697e+02 Constr. rmsd 3.46839e-06 DD step 1379999 vol min/aver 0.511 load imb.: force 7.1% pme mesh/force 1.052 Step Time 1380000 2760.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37438e+03 2.52371e+04 1.65351e+04 1.81874e+02 2.60193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50768e+04 -2.56551e+03 -1.43562e+05 4.44124e+02 -1.31829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81355e+04 -7.36939e+04 -2.17460e+04 3.20386e+02 2.01941e+02 Constr. rmsd 3.41861e-06 DD step 1380999 vol min/aver 0.435 load imb.: force 5.1% pme mesh/force 1.056 Step Time 1381000 2762.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54945e+03 2.48667e+04 1.64549e+04 1.43193e+02 2.57005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51021e+04 -2.53051e+03 -1.44879e+05 4.36009e+02 -1.33491e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89434e+04 -7.45478e+04 -2.17140e+04 3.24838e+02 -8.33719e+01 Constr. rmsd 3.47087e-06 DD step 1381999 vol min/aver 0.498 load imb.: force 5.6% pme mesh/force 1.047 Step Time 1382000 2764.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36106e+03 2.48901e+04 1.66137e+04 2.21358e+02 2.59672e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50423e+04 -2.52742e+03 -1.44454e+05 4.79739e+02 -1.32861e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83884e+04 -7.44729e+04 -2.16794e+04 3.21779e+02 4.55918e+02 Constr. rmsd 3.63521e-06 DD step 1382999 vol min/aver 0.479 load imb.: force 4.9% pme mesh/force 1.062 Step Time 1383000 2766.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.76209e+03 2.54276e+04 1.64998e+04 2.06518e+02 2.51500e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50567e+04 -2.10852e+03 -1.44043e+05 4.82884e+02 -1.31314e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89615e+04 -7.23530e+04 -2.17177e+04 3.24937e+02 -8.81756e+01 Constr. rmsd 3.52001e-06 DD step 1383999 vol min/aver 0.481 load imb.: force 6.4% pme mesh/force 1.067 Step Time 1384000 2768.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42493e+03 2.56370e+04 1.65601e+04 2.08704e+02 2.57482e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53095e+04 -3.22705e+03 -1.42373e+05 4.68660e+02 -1.31035e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81558e+04 -7.28792e+04 -2.15216e+04 3.20497e+02 5.63380e+02 Constr. rmsd 3.49108e-06 DD step 1384999 vol min/aver 0.523 load imb.: force 5.5% pme mesh/force 1.057 Step Time 1385000 2770.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39458e+03 2.53070e+04 1.65821e+04 1.94080e+02 2.47348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50943e+04 -3.25020e+03 -1.43231e+05 4.37287e+02 -1.32187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81865e+04 -7.40006e+04 -2.16926e+04 3.20667e+02 -2.91077e+02 Constr. rmsd 3.39459e-06 DD step 1385999 vol min/aver 0.464 load imb.: force 6.9% pme mesh/force 1.065 Step Time 1386000 2772.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.33086e+03 2.49860e+04 1.65511e+04 2.06270e+02 2.61879e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49545e+04 -2.87431e+03 -1.43328e+05 4.87647e+02 -1.31976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85648e+04 -7.34111e+04 -2.16130e+04 3.22752e+02 4.68407e+02 Constr. rmsd 3.51718e-06 DD step 1386999 vol min/aver 0.494 load imb.: force 6.0% pme mesh/force 1.056 Step Time 1387000 2774.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40944e+03 2.52828e+04 1.65646e+04 2.05462e+02 2.48984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49553e+04 -1.91404e+03 -1.44805e+05 4.68088e+02 -1.32254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88272e+04 -7.34269e+04 -2.16463e+04 3.24197e+02 3.41000e+01 Constr. rmsd 3.45772e-06 DD step 1387999 vol min/aver 0.458 load imb.: force 6.0% pme mesh/force 1.063 Step Time 1388000 2776.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48562e+03 2.59067e+04 1.64747e+04 2.08175e+02 2.52708e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51135e+04 -2.67657e+03 -1.43394e+05 4.42162e+02 -1.31140e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86407e+04 -7.24989e+04 -2.17357e+04 3.23169e+02 -1.09756e+02 Constr. rmsd 3.50323e-06 DD step 1388999 vol min/aver 0.479 load imb.: force 7.0% pme mesh/force 1.037 Step Time 1389000 2778.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58917e+03 2.54655e+04 1.64922e+04 2.05112e+02 2.43603e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51409e+04 -3.06293e+03 -1.42771e+05 4.98106e+02 -1.31289e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84707e+04 -7.28180e+04 -2.16879e+04 3.22233e+02 -4.26986e+02 Constr. rmsd 3.53876e-06 DD step 1389999 vol min/aver 0.489 load imb.: force 8.4% pme mesh/force 1.037 Step Time 1390000 2780.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48348e+03 2.56985e+04 1.65352e+04 2.10106e+02 2.56005e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51348e+04 -3.02881e+03 -1.42861e+05 4.95055e+02 -1.31042e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85021e+04 -7.25399e+04 -2.15227e+04 3.22406e+02 -1.56604e+02 Constr. rmsd 3.43122e-06 DD step 1390999 vol min/aver 0.485 load imb.: force 7.6% pme mesh/force 1.060 Step Time 1391000 2782.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39947e+03 2.50072e+04 1.66201e+04 1.78298e+02 2.60380e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51611e+04 -3.19613e+03 -1.42578e+05 4.32123e+02 -1.31694e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.95765e+04 -7.21180e+04 -2.15218e+04 3.28327e+02 -3.63745e+02 Constr. rmsd 3.58195e-06 DD step 1391999 vol min/aver 0.513 load imb.: force 6.0% pme mesh/force 1.059 Step Time 1392000 2784.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52059e+03 2.55210e+04 1.66347e+04 1.85785e+02 2.56967e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52438e+04 -2.67072e+03 -1.42805e+05 4.33553e+02 -1.30855e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82376e+04 -7.26169e+04 -2.12879e+04 3.20948e+02 5.50063e+02 Constr. rmsd 3.50168e-06 DD step 1392999 vol min/aver 0.515 load imb.: force 8.3% pme mesh/force 1.038 Step Time 1393000 2786.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46393e+03 2.53465e+04 1.66118e+04 1.89075e+02 2.65768e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48175e+04 -2.14785e+03 -1.44495e+05 4.84895e+02 -1.31706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85219e+04 -7.31846e+04 -2.14101e+04 3.22515e+02 8.44059e+01 Constr. rmsd 3.52326e-06 DD step 1393999 vol min/aver 0.470 load imb.: force 8.1% pme mesh/force 1.063 Step Time 1394000 2788.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35321e+03 2.52469e+04 1.64518e+04 1.34215e+02 2.66467e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51160e+04 -3.18143e+03 -1.43942e+05 4.33867e+02 -1.32955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83349e+04 -7.46197e+04 -2.12146e+04 3.21484e+02 2.90990e+02 Constr. rmsd 3.30894e-06 DD step 1394999 vol min/aver 0.454 load imb.: force 7.3% pme mesh/force 1.054 Step Time 1395000 2790.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56262e+03 2.54158e+04 1.65846e+04 2.08858e+02 2.50514e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53273e+04 -2.48549e+03 -1.44369e+05 4.47952e+02 -1.32457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81919e+04 -7.42648e+04 -2.12454e+04 3.20697e+02 1.78383e+02 Constr. rmsd 3.56417e-06 DD step 1395999 vol min/aver 0.475 load imb.: force 6.0% pme mesh/force 1.038 Step Time 1396000 2792.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37084e+03 2.55261e+04 1.65228e+04 1.77041e+02 2.53779e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51696e+04 -2.68344e+03 -1.44014e+05 4.15647e+02 -1.32317e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.76116e+04 -7.47056e+04 -2.12826e+04 3.17498e+02 2.45010e+02 Constr. rmsd 3.38220e-06 DD step 1396999 vol min/aver 0.477 load imb.: force 4.2% pme mesh/force 1.051 Step Time 1397000 2794.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49842e+03 2.53693e+04 1.64700e+04 1.77109e+02 2.57772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48887e+04 -2.43335e+03 -1.44670e+05 4.31577e+02 -1.32468e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89870e+04 -7.34811e+04 -2.10183e+04 3.25078e+02 2.20431e+02 Constr. rmsd 3.38439e-06 DD step 1397999 vol min/aver 0.435 load imb.: force 6.8% pme mesh/force 1.048 Step Time 1398000 2796.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60323e+03 2.52880e+04 1.67151e+04 1.55503e+02 2.54203e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54950e+04 -2.86796e+03 -1.43439e+05 4.61557e+02 -1.32037e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87582e+04 -7.32785e+04 -2.11339e+04 3.23817e+02 1.55465e+02 Constr. rmsd 3.53543e-06 DD step 1398999 vol min/aver 0.441 load imb.: force 9.0% pme mesh/force 1.037 Step Time 1399000 2798.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52136e+03 2.57882e+04 1.65977e+04 2.06775e+02 2.52387e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51064e+04 -3.10333e+03 -1.42679e+05 4.78412e+02 -1.30772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89576e+04 -7.18144e+04 -2.10073e+04 3.24916e+02 -5.56763e+01 Constr. rmsd 3.60904e-06 DD step 1399999 vol min/aver 0.442 load imb.: force 4.8% pme mesh/force 1.056 Step Time 1400000 2800.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50145e+03 2.51955e+04 1.67181e+04 2.00462e+02 2.66705e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48957e+04 -2.95953e+03 -1.43543e+05 4.51538e+02 -1.31665e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84898e+04 -7.31747e+04 -2.08895e+04 3.22338e+02 2.34507e+02 Constr. rmsd 3.43996e-06 DD step 1400999 vol min/aver 0.449 load imb.: force 7.5% pme mesh/force 1.044 Step Time 1401000 2802.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43958e+03 2.52788e+04 1.66186e+04 1.85234e+02 2.58406e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50176e+04 -2.65862e+03 -1.43557e+05 4.42239e+02 -1.31685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88475e+04 -7.28375e+04 -2.10135e+04 3.24309e+02 9.10055e+01 Constr. rmsd 3.63853e-06 DD step 1401999 vol min/aver 0.469 load imb.: force 7.6% pme mesh/force 1.038 Step Time 1402000 2804.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45476e+03 2.54085e+04 1.66716e+04 2.12777e+02 2.45792e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49838e+04 -2.36617e+03 -1.44514e+05 4.68373e+02 -1.32190e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93007e+04 -7.28894e+04 -2.10311e+04 3.26807e+02 -3.05620e+01 Constr. rmsd 3.41103e-06 DD step 1402999 vol min/aver 0.478 load imb.: force 6.5% pme mesh/force 1.057 Step Time 1403000 2806.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60433e+03 2.55494e+04 1.65004e+04 1.67632e+02 2.47480e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54018e+04 -2.55809e+03 -1.43724e+05 4.57673e+02 -1.31929e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86673e+04 -7.32619e+04 -2.08737e+04 3.23316e+02 -2.89968e+01 Constr. rmsd 3.44654e-06 DD step 1403999 vol min/aver 0.515 load imb.: force 7.5% pme mesh/force 1.070 Step Time 1404000 2808.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49525e+03 2.55042e+04 1.64660e+04 1.96143e+02 2.54721e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51663e+04 -3.09639e+03 -1.43428e+05 4.50624e+02 -1.32031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90190e+04 -7.30123e+04 -2.09956e+04 3.25255e+02 -2.42451e+02 Constr. rmsd 3.46701e-06 DD step 1404999 vol min/aver 0.459 load imb.: force 5.8% pme mesh/force 1.054 Step Time 1405000 2810.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50963e+03 2.51621e+04 1.63864e+04 1.98461e+02 2.47959e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52681e+04 -2.70042e+03 -1.43333e+05 4.42269e+02 -1.32123e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86397e+04 -7.34835e+04 -2.10598e+04 3.23164e+02 -8.76847e+01 Constr. rmsd 3.47009e-06 DD step 1405999 vol min/aver 0.506 load imb.: force 6.3% pme mesh/force 1.072 Step Time 1406000 2812.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49829e+03 2.54291e+04 1.66106e+04 1.79213e+02 2.52652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53296e+04 -2.74634e+03 -1.43994e+05 4.26016e+02 -1.32401e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82503e+04 -7.41503e+04 -2.09393e+04 3.21018e+02 -3.13142e+02 Constr. rmsd 3.59129e-06 DD step 1406999 vol min/aver 0.483 load imb.: force 7.8% pme mesh/force 1.046 Step Time 1407000 2814.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35414e+03 2.53562e+04 1.65077e+04 1.85310e+02 2.56775e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50330e+04 -3.01480e+03 -1.43246e+05 4.35815e+02 -1.31887e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79547e+04 -7.39322e+04 -2.09475e+04 3.19389e+02 -2.52667e+02 Constr. rmsd 3.41026e-06 DD step 1407999 vol min/aver 0.484 load imb.: force 4.9% pme mesh/force 1.060 Step Time 1408000 2816.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58501e+03 2.53339e+04 1.64027e+04 1.95480e+02 2.53898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50325e+04 -2.89276e+03 -1.43675e+05 4.53152e+02 -1.32091e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85968e+04 -7.34940e+04 -2.07776e+04 3.22928e+02 -1.61523e+02 Constr. rmsd 3.51194e-06 DD step 1408999 vol min/aver 0.442 load imb.: force 7.5% pme mesh/force 1.047 Step Time 1409000 2818.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61588e+03 2.54627e+04 1.67332e+04 1.94526e+02 2.52169e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53646e+04 -2.82257e+03 -1.42633e+05 5.05231e+02 -1.30787e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92561e+04 -7.15306e+04 -2.08303e+04 3.26561e+02 -2.65400e+02 Constr. rmsd 3.53909e-06 DD step 1409999 vol min/aver 0.440 load imb.: force 6.5% pme mesh/force 1.054 Step Time 1410000 2820.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69591e+03 2.55919e+04 1.65035e+04 1.75280e+02 2.57356e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52579e+04 -2.65973e+03 -1.43090e+05 4.79147e+02 -1.30988e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87648e+04 -7.22235e+04 -2.07774e+04 3.23854e+02 -1.54168e+02 Constr. rmsd 3.62903e-06 DD step 1410999 vol min/aver 0.502 load imb.: force 8.8% pme mesh/force 1.063 Step Time 1411000 2822.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50465e+03 2.55967e+04 1.66281e+04 2.31082e+02 2.55464e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49867e+04 -2.94021e+03 -1.43472e+05 4.90168e+02 -1.31394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81228e+04 -7.32710e+04 -2.08272e+04 3.20316e+02 -2.94951e+02 Constr. rmsd 3.42498e-06 DD step 1411999 vol min/aver 0.462 load imb.: force 7.3% pme mesh/force 1.036 Step Time 1412000 2824.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44471e+03 2.55933e+04 1.65799e+04 2.14024e+02 2.58585e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48224e+04 -2.71767e+03 -1.43518e+05 4.54812e+02 -1.31186e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91768e+04 -7.20090e+04 -2.08475e+04 3.26124e+02 1.86518e+02 Constr. rmsd 3.42268e-06 DD step 1412999 vol min/aver 0.511 load imb.: force 9.1% pme mesh/force 1.042 Step Time 1413000 2826.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58866e+03 2.58725e+04 1.65130e+04 1.70289e+02 2.48506e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51495e+04 -2.28296e+03 -1.43143e+05 4.41197e+02 -1.30505e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90478e+04 -7.14574e+04 -2.07060e+04 3.25413e+02 2.62476e+02 Constr. rmsd 3.44948e-06 DD step 1413999 vol min/aver 0.473 load imb.: force 7.4% pme mesh/force 1.043 Step Time 1414000 2828.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60374e+03 2.55553e+04 1.65688e+04 1.55530e+02 2.57979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52555e+04 -2.98184e+03 -1.42439e+05 4.56527e+02 -1.30756e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86818e+04 -7.20744e+04 -2.05264e+04 3.23396e+02 -2.16494e+02 Constr. rmsd 3.48677e-06 DD step 1414999 vol min/aver 0.541 load imb.: force 6.6% pme mesh/force 1.033 Step Time 1415000 2830.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60066e+03 2.54630e+04 1.66212e+04 2.16201e+02 2.66909e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52377e+04 -2.55545e+03 -1.42799e+05 4.47050e+02 -1.30575e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90385e+04 -7.15368e+04 -2.04624e+04 3.25362e+02 4.27265e+02 Constr. rmsd 3.49830e-06 DD step 1415999 vol min/aver 0.531 load imb.: force 7.6% pme mesh/force 1.035 Step Time 1416000 2832.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62424e+03 2.55002e+04 1.65029e+04 1.75268e+02 2.53878e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49449e+04 -3.50574e+03 -1.42248e+05 4.91708e+02 -1.30865e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90751e+04 -7.17904e+04 -2.03632e+04 3.25564e+02 -1.10800e+02 Constr. rmsd 3.43446e-06 DD step 1416999 vol min/aver 0.519 load imb.: force 8.3% pme mesh/force 1.038 Step Time 1417000 2834.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68854e+03 2.57681e+04 1.64047e+04 1.50549e+02 2.59342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49603e+04 -3.04736e+03 -1.42450e+05 4.82378e+02 -1.30370e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88453e+04 -7.15244e+04 -2.04601e+04 3.24297e+02 2.11772e+01 Constr. rmsd 3.43626e-06 DD step 1417999 vol min/aver 0.510 load imb.: force 8.0% pme mesh/force 1.060 Step Time 1418000 2836.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57186e+03 2.53174e+04 1.65395e+04 2.19196e+02 2.60444e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50390e+04 -3.30466e+03 -1.42514e+05 4.69679e+02 -1.31136e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94321e+04 -7.17036e+04 -2.06921e+04 3.27531e+02 2.56676e+01 Constr. rmsd 3.53997e-06 DD step 1418999 vol min/aver 0.527 load imb.: force 7.0% pme mesh/force 1.051 Step Time 1419000 2838.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63542e+03 2.55018e+04 1.66376e+04 2.02778e+02 2.53280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50337e+04 -2.61661e+03 -1.43158e+05 4.89467e+02 -1.30808e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93341e+04 -7.14739e+04 -2.06299e+04 3.26991e+02 2.03303e+01 Constr. rmsd 3.48759e-06 DD step 1419999 vol min/aver 0.540 load imb.: force 6.5% pme mesh/force 1.053 Step Time 1420000 2840.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38907e+03 2.52780e+04 1.65480e+04 1.78032e+02 2.59525e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48347e+04 -2.45804e+03 -1.43519e+05 4.56030e+02 -1.31367e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85632e+04 -7.28036e+04 -2.06989e+04 3.22743e+02 -5.97433e+01 Constr. rmsd 3.47109e-06 DD step 1420999 vol min/aver 0.535 load imb.: force 6.9% pme mesh/force 1.056 Step Time 1421000 2842.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45009e+03 2.52433e+04 1.66223e+04 1.67405e+02 2.56363e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50168e+04 -2.66325e+03 -1.43452e+05 4.51418e+02 -1.31634e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80965e+04 -7.35373e+04 -2.06227e+04 3.20171e+02 3.10102e+02 Constr. rmsd 3.61831e-06 DD step 1421999 vol min/aver 0.497 load imb.: force 8.4% pme mesh/force 1.045 Step Time 1422000 2844.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59158e+03 2.55552e+04 1.66236e+04 1.72995e+02 2.45262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53839e+04 -2.70785e+03 -1.43576e+05 4.34971e+02 -1.31837e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90989e+04 -7.27379e+04 -2.05460e+04 3.25695e+02 -3.80985e+02 Constr. rmsd 3.40489e-06 DD step 1422999 vol min/aver 0.538 load imb.: force 6.9% pme mesh/force 1.047 Step Time 1423000 2846.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47380e+03 2.53402e+04 1.64836e+04 1.78700e+02 2.52693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54629e+04 -3.05240e+03 -1.42710e+05 4.76366e+02 -1.31746e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88541e+04 -7.28917e+04 -2.04866e+04 3.24346e+02 -5.86106e+02 Constr. rmsd 3.50787e-06 DD step 1423999 vol min/aver 0.536 load imb.: force 7.2% pme mesh/force 1.032 Step Time 1424000 2848.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53355e+03 2.54869e+04 1.65963e+04 1.49081e+02 2.52050e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52325e+04 -2.47663e+03 -1.43087e+05 4.66048e+02 -1.31044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88397e+04 -7.22039e+04 -2.03907e+04 3.24266e+02 1.98304e+01 Constr. rmsd 3.57874e-06 DD step 1424999 vol min/aver 0.527 load imb.: force 7.3% pme mesh/force 1.046 Step Time 1425000 2850.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56983e+03 2.54122e+04 1.66614e+04 1.74882e+02 2.53537e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56454e+04 -2.49957e+03 -1.43302e+05 4.66264e+02 -1.31627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86457e+04 -7.29809e+04 -2.02773e+04 3.23197e+02 -2.50851e+02 Constr. rmsd 3.39228e-06 DD step 1425999 vol min/aver 0.532 load imb.: force 5.9% pme mesh/force 1.064 Step Time 1426000 2852.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57588e+03 2.52391e+04 1.67789e+04 1.63348e+02 2.52961e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54441e+04 -2.66264e+03 -1.43429e+05 4.70060e+02 -1.31779e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85401e+04 -7.32384e+04 -2.02558e+04 3.22615e+02 3.70622e+02 Constr. rmsd 3.52562e-06 DD step 1426999 vol min/aver 0.543 load imb.: force 7.2% pme mesh/force 1.046 Step Time 1427000 2854.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55856e+03 2.52794e+04 1.64663e+04 1.93721e+02 2.50126e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53645e+04 -2.64472e+03 -1.43057e+05 4.45487e+02 -1.31621e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94392e+04 -7.21822e+04 -2.01779e+04 3.27570e+02 -1.77380e+02 Constr. rmsd 3.47351e-06 DD step 1427999 vol min/aver 0.481 load imb.: force 7.2% pme mesh/force 1.047 Step Time 1428000 2856.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49026e+03 2.55069e+04 1.65867e+04 1.57290e+02 2.52596e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51422e+04 -2.99519e+03 -1.42341e+05 4.87819e+02 -1.30723e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.96063e+04 -7.11172e+04 -2.02022e+04 3.28491e+02 1.80798e+02 Constr. rmsd 3.48992e-06 DD step 1428999 vol min/aver 0.519 load imb.: force 9.0% pme mesh/force 1.057 Step Time 1429000 2858.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43838e+03 2.58377e+04 1.63800e+04 1.56688e+02 2.59864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45612e+04 -3.19592e+03 -1.43096e+05 4.32016e+02 -1.31009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87486e+04 -7.22608e+04 -2.01369e+04 3.23764e+02 -5.43518e+00 Constr. rmsd 3.58857e-06 DD step 1429999 vol min/aver 0.502 load imb.: force 7.3% pme mesh/force 1.052 Step Time 1430000 2860.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66575e+03 2.57105e+04 1.66039e+04 1.88672e+02 2.54624e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51028e+04 -2.43746e+03 -1.43097e+05 4.73642e+02 -1.30448e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85708e+04 -7.18774e+04 -2.02661e+04 3.22784e+02 -2.45204e+02 Constr. rmsd 3.56734e-06 DD step 1430999 vol min/aver 0.490 load imb.: force 8.6% pme mesh/force 1.031 Step Time 1431000 2862.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46730e+03 2.54253e+04 1.63126e+04 2.00332e+02 2.59846e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47178e+04 -2.84485e+03 -1.42817e+05 4.67535e+02 -1.30908e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93143e+04 -7.15941e+04 -2.01326e+04 3.26882e+02 2.11217e+02 Constr. rmsd 3.63210e-06 DD step 1431999 vol min/aver 0.500 load imb.: force 6.0% pme mesh/force 1.049 Step Time 1432000 2864.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30552e+03 2.55660e+04 1.65193e+04 2.09039e+02 2.54586e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46535e+04 -3.59156e+03 -1.42512e+05 4.79174e+02 -1.31132e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.96000e+04 -7.15317e+04 -2.00325e+04 3.28456e+02 -5.00580e+02 Constr. rmsd 3.51656e-06 DD step 1432999 vol min/aver 0.521 load imb.: force 7.8% pme mesh/force 1.052 Step Time 1433000 2866.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52267e+03 2.53721e+04 1.63563e+04 2.21261e+02 2.45472e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47558e+04 -2.89005e+03 -1.43970e+05 4.24100e+02 -1.32265e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91483e+04 -7.31167e+04 -1.98473e+04 3.25967e+02 -1.94827e+02 Constr. rmsd 3.43781e-06 DD step 1433999 vol min/aver 0.530 load imb.: force 5.1% pme mesh/force 1.044 Step Time 1434000 2868.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39815e+03 2.50578e+04 1.62986e+04 2.01974e+02 2.54423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47138e+04 -2.77892e+03 -1.43958e+05 4.73150e+02 -1.32477e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88538e+04 -7.36230e+04 -1.98390e+04 3.24344e+02 2.16589e+02 Constr. rmsd 3.48310e-06 DD step 1434999 vol min/aver 0.489 load imb.: force 5.3% pme mesh/force 1.056 Step Time 1435000 2870.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55484e+03 2.55863e+04 1.62443e+04 1.41566e+02 2.33639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50781e+04 -2.94167e+03 -1.43381e+05 4.45021e+02 -1.32092e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82858e+04 -7.38064e+04 -1.96809e+04 3.21214e+02 -2.51278e+02 Constr. rmsd 3.41617e-06 DD step 1435999 vol min/aver 0.531 load imb.: force 4.7% pme mesh/force 1.055 Step Time 1436000 2872.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32714e+03 2.55268e+04 1.65519e+04 1.74508e+02 2.70979e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45952e+04 -2.86101e+03 -1.44114e+05 4.52217e+02 -1.31827e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86101e+04 -7.32174e+04 -1.98086e+04 3.23001e+02 7.13283e+01 Constr. rmsd 3.45823e-06 DD step 1436999 vol min/aver 0.479 load imb.: force 8.6% pme mesh/force 1.037 Step Time 1437000 2874.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65906e+03 2.49918e+04 1.63237e+04 1.78023e+02 2.62315e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47090e+04 -1.64680e+03 -1.45028e+05 4.77997e+02 -1.32130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.77344e+04 -7.43959e+04 -1.98001e+04 3.18175e+02 1.18498e+02 Constr. rmsd 3.41307e-06 DD step 1437999 vol min/aver 0.460 load imb.: force 7.4% pme mesh/force 1.054 Step Time 1438000 2876.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43776e+03 2.51123e+04 1.64221e+04 2.32091e+02 2.52493e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48461e+04 -2.60270e+03 -1.44890e+05 4.70116e+02 -1.33139e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88992e+04 -7.42400e+04 -1.98067e+04 3.24595e+02 2.77327e+02 Constr. rmsd 3.54511e-06 DD step 1438999 vol min/aver 0.439 load imb.: force 7.1% pme mesh/force 1.030 Step Time 1439000 2878.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64624e+03 2.55477e+04 1.63327e+04 2.19650e+02 2.40008e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49346e+04 -3.16397e+03 -1.43366e+05 4.89720e+02 -1.31828e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82843e+04 -7.35438e+04 -1.98000e+04 3.21206e+02 -6.69439e+02 Constr. rmsd 3.46489e-06 DD step 1439999 vol min/aver 0.412 load imb.: force 6.6% pme mesh/force 1.038 Step Time 1440000 2880.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45628e+03 2.52200e+04 1.64210e+04 2.00656e+02 2.54834e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50304e+04 -2.54892e+03 -1.43619e+05 4.56403e+02 -1.31895e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87285e+04 -7.31670e+04 -1.98026e+04 3.23653e+02 6.18628e+01 Constr. rmsd 3.60049e-06 DD step 1440999 vol min/aver 0.383 load imb.: force 6.3% pme mesh/force 1.053 Step Time 1441000 2882.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46507e+03 2.52624e+04 1.64127e+04 2.15242e+02 2.56475e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51406e+04 -2.18130e+03 -1.43875e+05 4.37540e+02 -1.31839e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84254e+04 -7.34138e+04 -1.98180e+04 3.21983e+02 1.41611e+02 Constr. rmsd 3.50136e-06 DD step 1441999 vol min/aver 0.476 load imb.: force 8.2% pme mesh/force 1.039 Step Time 1442000 2884.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42777e+03 2.56750e+04 1.64915e+04 1.81393e+02 2.47689e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52238e+04 -2.82104e+03 -1.42819e+05 4.44322e+02 -1.31167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86206e+04 -7.25463e+04 -1.97996e+04 3.23059e+02 -5.49241e+01 Constr. rmsd 3.46731e-06 DD step 1442999 vol min/aver 0.464 load imb.: force 6.9% pme mesh/force 1.045 Step Time 1443000 2886.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43250e+03 2.57068e+04 1.66907e+04 1.45173e+02 2.57995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47710e+04 -3.52200e+03 -1.43155e+05 4.75755e+02 -1.31417e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86183e+04 -7.27984e+04 -1.96351e+04 3.23046e+02 -2.75370e+01 Constr. rmsd 3.46305e-06 DD step 1443999 vol min/aver 0.506 load imb.: force 6.7% pme mesh/force 1.055 Step Time 1444000 2888.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43582e+03 2.55050e+04 1.67857e+04 1.99434e+02 2.53791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51171e+04 -2.35877e+03 -1.42866e+05 4.55207e+02 -1.30422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93288e+04 -7.10936e+04 -1.96167e+04 3.26962e+02 8.80934e+01 Constr. rmsd 3.44079e-06 DD step 1444999 vol min/aver 0.501 load imb.: force 9.8% pme mesh/force 1.040 Step Time 1445000 2890.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53620e+03 2.54263e+04 1.64725e+04 1.83247e+02 2.57182e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51101e+04 -2.69352e+03 -1.42208e+05 4.44150e+02 -1.30377e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87414e+04 -7.16357e+04 -1.95366e+04 3.23725e+02 3.35108e+02 Constr. rmsd 3.57731e-06 DD step 1445999 vol min/aver 0.504 load imb.: force 6.7% pme mesh/force 1.036 Step Time 1446000 2892.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48193e+03 2.58642e+04 1.65312e+04 1.56682e+02 2.54774e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49404e+04 -3.00384e+03 -1.42232e+05 4.61423e+02 -1.30133e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93123e+04 -7.08207e+04 -1.94605e+04 3.26871e+02 2.80020e+01 Constr. rmsd 3.59293e-06 DD step 1446999 vol min/aver 0.480 load imb.: force 6.2% pme mesh/force 1.050 Step Time 1447000 2894.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63651e+03 2.53131e+04 1.65951e+04 1.85984e+02 2.54598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49407e+04 -3.29169e+03 -1.42525e+05 4.38190e+02 -1.31043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93068e+04 -7.17362e+04 -1.93209e+04 3.26841e+02 -4.02544e+02 Constr. rmsd 3.55544e-06 DD step 1447999 vol min/aver 0.499 load imb.: force 6.1% pme mesh/force 1.048 Step Time 1448000 2896.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50804e+03 2.52565e+04 1.65141e+04 2.01089e+02 2.60597e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.44458e+04 -2.82171e+03 -1.43577e+05 4.68070e+02 -1.31290e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93340e+04 -7.19565e+04 -1.93485e+04 3.26990e+02 -8.08535e+01 Constr. rmsd 3.48367e-06 DD step 1448999 vol min/aver 0.495 load imb.: force 5.8% pme mesh/force 1.042 Step Time 1449000 2898.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54524e+03 2.57451e+04 1.64543e+04 1.79607e+02 2.59135e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47120e+04 -3.31126e+03 -1.42111e+05 4.65206e+02 -1.30154e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93069e+04 -7.08471e+04 -1.93104e+04 3.26841e+02 1.20097e+02 Constr. rmsd 3.65621e-06 DD step 1449999 vol min/aver 0.494 load imb.: force 6.9% pme mesh/force 1.053 Step Time 1450000 2900.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.30728e+03 2.58412e+04 1.63696e+04 2.19231e+02 2.51885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45447e+04 -2.01017e+03 -1.44539e+05 4.34634e+02 -1.31403e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87313e+04 -7.26715e+04 -1.92924e+04 3.23669e+02 5.80410e+02 Constr. rmsd 3.47452e-06 DD step 1450999 vol min/aver 0.490 load imb.: force 5.2% pme mesh/force 1.053 Step Time 1451000 2902.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35844e+03 2.55000e+04 1.63639e+04 1.83362e+02 2.53266e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47599e+04 -2.18129e+03 -1.44410e+05 4.57542e+02 -1.31955e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84765e+04 -7.34785e+04 -1.94343e+04 3.22265e+02 9.75454e+01 Constr. rmsd 3.44750e-06 DD step 1451999 vol min/aver 0.510 load imb.: force 7.9% pme mesh/force 1.047 Step Time 1452000 2904.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64936e+03 2.53212e+04 1.64854e+04 1.62952e+02 2.42732e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49106e+04 -2.00670e+03 -1.44067e+05 4.48827e+02 -1.31489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82572e+04 -7.32320e+04 -1.95073e+04 3.21056e+02 -5.33478e+02 Constr. rmsd 3.44797e-06 DD step 1452999 vol min/aver 0.533 load imb.: force 5.3% pme mesh/force 1.061 Step Time 1453000 2906.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49586e+03 2.51646e+04 1.65658e+04 1.61217e+02 2.62607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48894e+04 -2.80149e+03 -1.43920e+05 4.50043e+02 -1.32147e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86170e+04 -7.35302e+04 -1.93095e+04 3.23039e+02 1.11842e+02 Constr. rmsd 3.50538e-06 DD step 1453999 vol min/aver 0.518 load imb.: force 7.1% pme mesh/force 1.054 Step Time 1454000 2908.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55035e+03 2.55294e+04 1.64232e+04 1.97341e+02 2.49226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47673e+04 -2.58487e+03 -1.44427e+05 4.40247e+02 -1.32146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.95834e+04 -7.25628e+04 -1.93437e+04 3.28365e+02 3.84096e+01 Constr. rmsd 3.62334e-06 DD step 1454999 vol min/aver 0.524 load imb.: force 6.8% pme mesh/force 1.065 Step Time 1455000 2910.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49091e+03 2.50097e+04 1.64900e+04 1.87191e+02 2.52564e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47113e+04 -2.69984e+03 -1.43605e+05 4.69896e+02 -1.31843e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82763e+04 -7.35668e+04 -1.93119e+04 3.21162e+02 -1.27118e+02 Constr. rmsd 3.28053e-06 DD step 1455999 vol min/aver 0.531 load imb.: force 6.1% pme mesh/force 1.038 Step Time 1456000 2912.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48822e+03 2.55514e+04 1.64102e+04 1.73702e+02 2.49310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45153e+04 -2.48313e+03 -1.43614e+05 4.64321e+02 -1.31031e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81385e+04 -7.28929e+04 -1.93272e+04 3.20402e+02 -3.36418e+01 Constr. rmsd 3.49643e-06 DD step 1456999 vol min/aver 0.524 load imb.: force 5.5% pme mesh/force 1.049 Step Time 1457000 2914.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.42384e+03 2.54296e+04 1.65876e+04 2.15157e+02 2.57958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46762e+04 -2.91623e+03 -1.44030e+05 4.55720e+02 -1.31931e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84021e+04 -7.35286e+04 -1.89957e+04 3.21855e+02 -1.49083e+02 Constr. rmsd 3.35508e-06 DD step 1457999 vol min/aver 0.523 load imb.: force 7.2% pme mesh/force 1.062 Step Time 1458000 2916.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39256e+03 2.52434e+04 1.63838e+04 1.49549e+02 2.49026e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.44601e+04 -1.83797e+03 -1.45266e+05 4.57422e+02 -1.32447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85543e+04 -7.38925e+04 -1.92148e+04 3.22694e+02 2.29326e+02 Constr. rmsd 3.41515e-06 DD step 1458999 vol min/aver 0.494 load imb.: force 5.8% pme mesh/force 1.048 Step Time 1459000 2918.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50323e+03 2.55053e+04 1.64849e+04 1.67668e+02 2.51892e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43560e+04 -2.71196e+03 -1.44366e+05 5.02275e+02 -1.31752e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87220e+04 -7.30300e+04 -1.92068e+04 3.23618e+02 -1.57660e+02 Constr. rmsd 3.54561e-06 DD step 1459999 vol min/aver 0.538 load imb.: force 8.1% pme mesh/force 1.030 Step Time 1460000 2920.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64675e+03 2.49223e+04 1.64016e+04 1.90391e+02 2.47600e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.44431e+04 -2.22007e+03 -1.44748e+05 4.57808e+02 -1.32316e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91148e+04 -7.32011e+04 -1.90678e+04 3.25783e+02 -4.94130e+02 Constr. rmsd 3.80202e-06 DD step 1460999 vol min/aver 0.526 load imb.: force 6.6% pme mesh/force 1.059 Step Time 1461000 2922.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55789e+03 2.51830e+04 1.66638e+04 2.11088e+02 2.67724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46821e+04 -3.02724e+03 -1.43597e+05 5.08832e+02 -1.31504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93804e+04 -7.21239e+04 -1.91498e+04 3.27246e+02 1.82255e+02 Constr. rmsd 3.58247e-06 DD step 1461999 vol min/aver 0.497 load imb.: force 6.3% pme mesh/force 1.061 Step Time 1462000 2924.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48460e+03 2.53932e+04 1.63402e+04 1.93604e+02 2.55897e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43576e+04 -2.75431e+03 -1.43249e+05 4.80757e+02 -1.30910e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85844e+04 -7.23256e+04 -1.90529e+04 3.22859e+02 1.72406e+02 Constr. rmsd 3.53926e-06 DD step 1462999 vol min/aver 0.512 load imb.: force 6.1% pme mesh/force 1.048 Step Time 1463000 2926.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.35795e+03 2.58194e+04 1.64773e+04 2.05275e+02 2.50319e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46816e+04 -1.70320e+03 -1.44214e+05 4.45584e+02 -1.30790e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91202e+04 -7.16697e+04 -1.91428e+04 3.25812e+02 2.71346e+02 Constr. rmsd 3.39964e-06 DD step 1463999 vol min/aver 0.500 load imb.: force 5.8% pme mesh/force 1.050 Step Time 1464000 2928.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59873e+03 2.55835e+04 1.66363e+04 1.74670e+02 2.56966e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.43954e+04 -3.54973e+03 -1.42151e+05 4.81189e+02 -1.30052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.95127e+04 -7.05396e+04 -1.90090e+04 3.27975e+02 -9.82784e+01 Constr. rmsd 3.47234e-06 DD step 1464999 vol min/aver 0.478 load imb.: force 8.2% pme mesh/force 1.058 Step Time 1465000 2930.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52903e+03 2.57622e+04 1.65266e+04 1.75347e+02 2.53977e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.45880e+04 -2.79850e+03 -1.42515e+05 4.97263e+02 -1.29871e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94537e+04 -7.04176e+04 -1.88741e+04 3.27650e+02 -1.13264e+02 Constr. rmsd 3.47228e-06 DD step 1465999 vol min/aver 0.491 load imb.: force 6.5% pme mesh/force 1.054 Step Time 1466000 2932.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48579e+03 2.52179e+04 1.65529e+04 2.01224e+02 2.60058e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49154e+04 -2.86528e+03 -1.42988e+05 4.85541e+02 -1.31225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91876e+04 -7.20373e+04 -1.87998e+04 3.26184e+02 1.96648e+02 Constr. rmsd 3.32667e-06 DD step 1466999 vol min/aver 0.496 load imb.: force 6.2% pme mesh/force 1.060 Step Time 1467000 2934.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43404e+03 2.58076e+04 1.64081e+04 1.42830e+02 2.50592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47934e+04 -2.46270e+03 -1.43446e+05 4.59107e+02 -1.30945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.92208e+04 -7.17239e+04 -1.86603e+04 3.26366e+02 4.03975e+02 Constr. rmsd 3.47588e-06 DD step 1467999 vol min/aver 0.426 load imb.: force 8.4% pme mesh/force 1.041 Step Time 1468000 2936.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45882e+03 2.52107e+04 1.67296e+04 1.62545e+02 2.52617e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48524e+04 -2.64522e+03 -1.43991e+05 4.52281e+02 -1.31948e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80248e+04 -7.39234e+04 -1.85403e+04 3.19775e+02 5.77969e+01 Constr. rmsd 3.45710e-06 DD step 1468999 vol min/aver 0.496 load imb.: force 7.0% pme mesh/force 1.032 Step Time 1469000 2938.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51008e+03 2.52514e+04 1.64461e+04 1.55743e+02 2.53148e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49595e+04 -2.76161e+03 -1.43070e+05 4.38788e+02 -1.31457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91188e+04 -7.23385e+04 -1.86359e+04 3.25804e+02 -5.61668e+00 Constr. rmsd 3.51705e-06 DD step 1469999 vol min/aver 0.483 load imb.: force 8.7% pme mesh/force 1.065 Step Time 1470000 2940.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56245e+03 2.59064e+04 1.64114e+04 2.01630e+02 2.50435e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49994e+04 -2.93692e+03 -1.42410e+05 4.61898e+02 -1.30298e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91748e+04 -7.11229e+04 -1.85099e+04 3.26113e+02 6.04587e+02 Constr. rmsd 3.56651e-06 DD step 1470999 vol min/aver 0.488 load imb.: force 5.2% pme mesh/force 1.057 Step Time 1471000 2942.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.46677e+03 2.60105e+04 1.66200e+04 1.71830e+02 2.56082e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48656e+04 -2.23453e+03 -1.43724e+05 4.90525e+02 -1.30504e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94988e+04 -7.10047e+04 -1.85756e+04 3.27899e+02 8.77530e+01 Constr. rmsd 3.56722e-06 DD step 1471999 vol min/aver 0.503 load imb.: force 6.7% pme mesh/force 1.059 Step Time 1472000 2944.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40763e+03 2.55690e+04 1.64920e+04 1.66168e+02 2.51526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51243e+04 -2.64772e+03 -1.42789e+05 4.41662e+02 -1.30969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93144e+04 -7.16551e+04 -1.85739e+04 3.26882e+02 3.80217e+02 Constr. rmsd 3.79881e-06 DD step 1472999 vol min/aver 0.512 load imb.: force 6.6% pme mesh/force 1.062 Step Time 1473000 2946.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.70060e+03 2.52642e+04 1.65508e+04 1.87311e+02 2.57990e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50433e+04 -2.23885e+03 -1.43256e+05 4.87897e+02 -1.30767e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80998e+04 -7.26677e+04 -1.84357e+04 3.20189e+02 2.31094e+02 Constr. rmsd 3.48272e-06 DD step 1473999 vol min/aver 0.488 load imb.: force 6.8% pme mesh/force 1.048 Step Time 1474000 2948.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50779e+03 2.51612e+04 1.65422e+04 1.72334e+02 2.52905e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49414e+04 -2.88271e+03 -1.43114e+05 5.01221e+02 -1.31524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87967e+04 -7.27275e+04 -1.85361e+04 3.24030e+02 -9.50481e+01 Constr. rmsd 3.54519e-06 DD step 1474999 vol min/aver 0.478 load imb.: force 11.0% pme mesh/force 1.024 Step Time 1475000 2950.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66159e+03 2.55735e+04 1.65049e+04 1.56073e+02 2.50754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52717e+04 -2.09820e+03 -1.43958e+05 4.81902e+02 -1.31442e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82716e+04 -7.31708e+04 -1.83150e+04 3.21135e+02 2.05360e+02 Constr. rmsd 3.34058e-06 DD step 1475999 vol min/aver 0.484 load imb.: force 9.0% pme mesh/force 1.048 Step Time 1476000 2952.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47780e+03 2.53351e+04 1.64153e+04 1.75935e+02 2.45890e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50603e+04 -2.59046e+03 -1.43505e+05 4.45893e+02 -1.31847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84171e+04 -7.34296e+04 -1.84469e+04 3.21938e+02 -2.38606e+02 Constr. rmsd 3.52804e-06 DD step 1476999 vol min/aver 0.481 load imb.: force 6.0% pme mesh/force 1.078 Step Time 1477000 2954.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.65020e+03 2.52690e+04 1.66009e+04 1.70022e+02 2.50794e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49882e+04 -2.59758e+03 -1.42805e+05 4.26570e+02 -1.30766e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90799e+04 -7.16866e+04 -1.83918e+04 3.25590e+02 3.41048e+02 Constr. rmsd 3.71486e-06 DD step 1477999 vol min/aver 0.475 load imb.: force 7.4% pme mesh/force 1.059 Step Time 1478000 2956.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53289e+03 2.55237e+04 1.65270e+04 2.11607e+02 2.52288e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48140e+04 -2.38051e+03 -1.43816e+05 4.74863e+02 -1.31217e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86447e+04 -7.25728e+04 -1.84426e+04 3.23192e+02 -2.30579e+01 Constr. rmsd 3.42458e-06 DD step 1478999 vol min/aver 0.539 load imb.: force 8.1% pme mesh/force 1.044 Step Time 1479000 2958.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62042e+03 2.54153e+04 1.65832e+04 2.26815e+02 2.45465e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52632e+04 -2.97081e+03 -1.42979e+05 4.64958e+02 -1.31447e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90401e+04 -7.24073e+04 -1.83337e+04 3.25371e+02 -3.33623e+02 Constr. rmsd 3.52564e-06 DD step 1479999 vol min/aver 0.495 load imb.: force 7.1% pme mesh/force 1.075 Step Time 1480000 2960.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52656e+03 2.51263e+04 1.65755e+04 1.80945e+02 2.56397e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51793e+04 -2.88239e+03 -1.43240e+05 5.15432e+02 -1.31813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91239e+04 -7.26894e+04 -1.83000e+04 3.25833e+02 -1.30940e+02 Constr. rmsd 3.45754e-06 DD step 1480999 vol min/aver 0.484 load imb.: force 7.1% pme mesh/force 1.054 Step Time 1481000 2962.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51963e+03 2.53705e+04 1.64924e+04 1.96162e+02 2.53177e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48592e+04 -2.38351e+03 -1.43232e+05 4.55359e+02 -1.30909e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.97048e+04 -7.12042e+04 -1.82878e+04 3.29034e+02 7.40000e+01 Constr. rmsd 3.61424e-06 DD step 1481999 vol min/aver 0.475 load imb.: force 6.3% pme mesh/force 1.051 Step Time 1482000 2964.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.67548e+03 2.50581e+04 1.65647e+04 1.87429e+02 2.70309e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50294e+04 -2.47529e+03 -1.43095e+05 4.72124e+02 -1.30939e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88345e+04 -7.21041e+04 -1.81733e+04 3.24238e+02 3.49763e+02 Constr. rmsd 3.58562e-06 DD step 1482999 vol min/aver 0.428 load imb.: force 5.6% pme mesh/force 1.067 Step Time 1483000 2966.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49078e+03 2.61299e+04 1.65701e+04 1.81727e+02 2.52258e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50337e+04 -2.31614e+03 -1.43818e+05 4.50868e+02 -1.30822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90037e+04 -7.18182e+04 -1.78859e+04 3.25170e+02 2.73915e+02 Constr. rmsd 3.41652e-06 DD step 1483999 vol min/aver 0.491 load imb.: force 7.1% pme mesh/force 1.062 Step Time 1484000 2968.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56957e+03 2.55809e+04 1.65403e+04 1.71381e+02 2.47373e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51295e+04 -1.97647e+03 -1.43941e+05 4.44611e+02 -1.31267e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86663e+04 -7.26004e+04 -1.80305e+04 3.23311e+02 3.35766e+02 Constr. rmsd 3.63527e-06 DD step 1484999 vol min/aver 0.476 load imb.: force 5.6% pme mesh/force 1.061 Step Time 1485000 2970.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.44039e+03 2.56961e+04 1.66745e+04 1.75414e+02 2.53003e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52551e+04 -2.78171e+03 -1.43030e+05 4.25918e+02 -1.31125e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86349e+04 -7.24900e+04 -1.80351e+04 3.23137e+02 1.29340e+02 Constr. rmsd 3.39149e-06 DD step 1485999 vol min/aver 0.481 load imb.: force 9.0% pme mesh/force 1.052 Step Time 1486000 2972.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53536e+03 2.54906e+04 1.64758e+04 1.92103e+02 2.49145e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52129e+04 -2.85979e+03 -1.42757e+05 4.33916e+02 -1.31210e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82434e+04 -7.29667e+04 -1.80253e+04 3.20980e+02 -1.96238e+02 Constr. rmsd 3.31279e-06 DD step 1486999 vol min/aver 0.476 load imb.: force 8.1% pme mesh/force 1.024 Step Time 1487000 2974.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55427e+03 2.53580e+04 1.65867e+04 1.83819e+02 2.46497e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53715e+04 -3.40777e+03 -1.42104e+05 4.85619e+02 -1.31250e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90884e+04 -7.21618e+04 -1.79199e+04 3.25637e+02 -1.93465e+02 Constr. rmsd 3.49502e-06 DD step 1487999 vol min/aver 0.482 load imb.: force 7.3% pme mesh/force 1.054 Step Time 1488000 2976.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.38374e+03 2.50707e+04 1.64130e+04 1.71117e+02 2.54533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48527e+04 -2.32543e+03 -1.44021e+05 4.62470e+02 -1.32152e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86918e+04 -7.34606e+04 -1.79151e+04 3.23451e+02 7.01035e+01 Constr. rmsd 3.70722e-06 DD step 1488999 vol min/aver 0.507 load imb.: force 7.5% pme mesh/force 1.046 Step Time 1489000 2978.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.40689e+03 2.55240e+04 1.65129e+04 1.94943e+02 2.47820e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52578e+04 -2.36982e+03 -1.43192e+05 4.68747e+02 -1.31234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.75498e+04 -7.36842e+04 -1.77277e+04 3.17158e+02 3.76105e+01 Constr. rmsd 3.42725e-06 DD step 1489999 vol min/aver 0.529 load imb.: force 8.1% pme mesh/force 1.051 Step Time 1490000 2980.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39447e+03 2.54786e+04 1.65855e+04 2.06543e+02 2.48499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50659e+04 -3.25308e+03 -1.43545e+05 4.45109e+02 -1.32269e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84976e+04 -7.37710e+04 -1.76664e+04 3.22381e+02 -1.66693e+02 Constr. rmsd 3.36403e-06 DD step 1490999 vol min/aver 0.504 load imb.: force 8.7% pme mesh/force 1.042 Step Time 1491000 2982.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66762e+03 2.54791e+04 1.66500e+04 1.66103e+02 2.55415e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51291e+04 -3.02194e+03 -1.43035e+05 4.31390e+02 -1.31238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86337e+04 -7.26042e+04 -1.74829e+04 3.23131e+02 2.10541e+02 Constr. rmsd 3.47878e-06 DD step 1491999 vol min/aver 0.480 load imb.: force 5.3% pme mesh/force 1.061 Step Time 1492000 2984.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36733e+03 2.55099e+04 1.66016e+04 1.50057e+02 2.62052e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47638e+04 -2.56562e+03 -1.43939e+05 4.67999e+02 -1.31551e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.76979e+04 -7.38527e+04 -1.74366e+04 3.17974e+02 1.25115e+02 Constr. rmsd 3.36523e-06 DD step 1492999 vol min/aver 0.497 load imb.: force 9.6% pme mesh/force 1.024 Step Time 1493000 2986.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43556e+03 2.52428e+04 1.64612e+04 1.49035e+02 2.57926e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46804e+04 -3.32556e+03 -1.43952e+05 4.15131e+02 -1.32675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84968e+04 -7.41786e+04 -1.73741e+04 3.22376e+02 -2.53763e+02 Constr. rmsd 3.35943e-06 DD step 1493999 vol min/aver 0.501 load imb.: force 5.9% pme mesh/force 1.063 Step Time 1494000 2988.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62489e+03 2.54246e+04 1.64650e+04 1.80375e+02 2.44543e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48738e+04 -2.53130e+03 -1.43644e+05 4.21909e+02 -1.31486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86255e+04 -7.28609e+04 -1.74126e+04 3.23086e+02 -3.41626e+02 Constr. rmsd 3.44191e-06 DD step 1494999 vol min/aver 0.470 load imb.: force 7.9% pme mesh/force 1.047 Step Time 1495000 2990.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50818e+03 2.52089e+04 1.64752e+04 1.69479e+02 2.42929e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46164e+04 -2.59979e+03 -1.44547e+05 4.74637e+02 -1.32497e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88209e+04 -7.36761e+04 -1.73803e+04 3.24163e+02 -4.46588e+02 Constr. rmsd 3.35706e-06 DD step 1495999 vol min/aver 0.475 load imb.: force 6.8% pme mesh/force 1.057 Step Time 1496000 2992.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41573e+03 2.52841e+04 1.65047e+04 1.98949e+02 2.65313e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49001e+04 -2.19604e+03 -1.44606e+05 4.16923e+02 -1.32228e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85651e+04 -7.36630e+04 -1.74706e+04 3.22753e+02 4.58883e+02 Constr. rmsd 3.40903e-06 DD step 1496999 vol min/aver 0.472 load imb.: force 7.0% pme mesh/force 1.029 Step Time 1497000 2994.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69946e+03 2.53991e+04 1.66834e+04 1.76540e+02 2.51957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49501e+04 -2.56758e+03 -1.43547e+05 4.92545e+02 -1.31094e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86329e+04 -7.24609e+04 -1.73458e+04 3.23127e+02 -2.30351e+02 Constr. rmsd 3.47962e-06 DD step 1497999 vol min/aver 0.431 load imb.: force 10.5% pme mesh/force 1.036 Step Time 1498000 2996.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.34471e+03 2.54886e+04 1.65011e+04 2.28404e+02 2.56746e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47132e+04 -2.56325e+03 -1.44650e+05 4.47711e+02 -1.32348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84922e+04 -7.38560e+04 -1.73154e+04 3.22351e+02 1.13890e+02 Constr. rmsd 3.44524e-06 DD step 1498999 vol min/aver 0.435 load imb.: force 7.5% pme mesh/force 1.040 Step Time 1499000 2998.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59800e+03 2.51251e+04 1.62647e+04 1.88000e+02 2.54984e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50030e+04 -2.77305e+03 -1.43043e+05 4.34875e+02 -1.31659e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88333e+04 -7.28255e+04 -1.73744e+04 3.24231e+02 3.28256e+02 Constr. rmsd 3.46575e-06 DD step 1499999 vol min/aver 0.484 load imb.: force 7.7% pme mesh/force 1.032 Step Time 1500000 3000.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51259e+03 2.57512e+04 1.65379e+04 2.02131e+02 2.45602e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49985e+04 -2.67609e+03 -1.43238e+05 4.65962e+02 -1.30987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84931e+04 -7.24942e+04 -1.73822e+04 3.22356e+02 -4.67668e+02 Constr. rmsd 3.32669e-06 DD step 1500999 vol min/aver 0.510 load imb.: force 5.0% pme mesh/force 1.066 Step Time 1501000 3002.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58475e+03 2.56474e+04 1.66967e+04 1.78134e+02 2.47359e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52309e+04 -2.98150e+03 -1.43581e+05 4.44994e+02 -1.31768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86762e+04 -7.30918e+04 -1.74184e+04 3.23365e+02 -1.49787e+02 Constr. rmsd 3.58634e-06 DD step 1501999 vol min/aver 0.474 load imb.: force 4.7% pme mesh/force 1.054 Step Time 1502000 3004.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37131e+03 2.58087e+04 1.64422e+04 1.49157e+02 2.48590e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52104e+04 -3.01026e+03 -1.43392e+05 4.40126e+02 -1.31915e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86298e+04 -7.32850e+04 -1.71766e+04 3.23110e+02 -3.17527e+02 Constr. rmsd 3.58491e-06 DD step 1502999 vol min/aver 0.514 load imb.: force 9.5% pme mesh/force 1.042 Step Time 1503000 3006.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48107e+03 2.55919e+04 1.64454e+04 1.62296e+02 2.50706e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53978e+04 -2.88264e+03 -1.43051e+05 4.51511e+02 -1.31692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.95244e+04 -7.21675e+04 -1.71936e+04 3.28040e+02 2.87546e+02 Constr. rmsd 3.52392e-06 DD step 1503999 vol min/aver 0.501 load imb.: force 6.0% pme mesh/force 1.069 Step Time 1504000 3008.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47950e+03 2.54669e+04 1.65568e+04 2.20695e+02 2.54713e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49826e+04 -2.62133e+03 -1.44123e+05 4.37639e+02 -1.32019e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89493e+04 -7.30693e+04 -1.70891e+04 3.24870e+02 4.98702e+02 Constr. rmsd 3.37736e-06 DD step 1504999 vol min/aver 0.495 load imb.: force 4.8% pme mesh/force 1.070 Step Time 1505000 3010.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58002e+03 2.57793e+04 1.64696e+04 1.62303e+02 2.58477e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49078e+04 -3.10711e+03 -1.42601e+05 4.56097e+02 -1.30584e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83637e+04 -7.22201e+04 -1.71285e+04 3.21643e+02 3.02015e+00 Constr. rmsd 3.55234e-06 DD step 1505999 vol min/aver 0.503 load imb.: force 4.9% pme mesh/force 1.066 Step Time 1506000 3012.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59167e+03 2.55513e+04 1.65370e+04 1.87956e+02 2.63613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52208e+04 -2.38982e+03 -1.43895e+05 4.57821e+02 -1.31544e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94513e+04 -7.20924e+04 -1.70080e+04 3.27637e+02 8.57014e+02 Constr. rmsd 3.64976e-06 DD step 1506999 vol min/aver 0.470 load imb.: force 6.6% pme mesh/force 1.062 Step Time 1507000 3014.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.68932e+03 2.55915e+04 1.64530e+04 1.79670e+02 2.55249e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54243e+04 -2.62322e+03 -1.43045e+05 4.78033e+02 -1.31148e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.93819e+04 -7.17663e+04 -1.70107e+04 3.27254e+02 3.37148e+02 Constr. rmsd 3.40383e-06 DD step 1507999 vol min/aver 0.464 load imb.: force 7.8% pme mesh/force 1.037 Step Time 1508000 3016.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.62428e+03 2.51903e+04 1.66423e+04 1.81304e+02 2.49234e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53269e+04 -2.86085e+03 -1.43489e+05 4.22326e+02 -1.32124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89102e+04 -7.32142e+04 -1.70387e+04 3.24655e+02 -5.85134e+02 Constr. rmsd 3.54819e-06 DD step 1508999 vol min/aver 0.436 load imb.: force 8.8% pme mesh/force 1.065 Step Time 1509000 3018.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69317e+03 2.58504e+04 1.64637e+04 1.85540e+02 2.54461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51113e+04 -3.03565e+03 -1.42922e+05 4.35196e+02 -1.30896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88940e+04 -7.20025e+04 -1.70227e+04 3.24566e+02 1.67570e+01 Constr. rmsd 3.51327e-06 DD step 1509999 vol min/aver 0.483 load imb.: force 7.2% pme mesh/force 1.063 Step Time 1510000 3020.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57399e+03 2.52298e+04 1.66676e+04 1.72044e+02 2.68445e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50408e+04 -2.83159e+03 -1.43299e+05 4.57364e+02 -1.31386e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85514e+04 -7.28346e+04 -1.68515e+04 3.22677e+02 -2.48139e+02 Constr. rmsd 3.52604e-06 DD step 1510999 vol min/aver 0.497 load imb.: force 4.9% pme mesh/force 1.064 Step Time 1511000 3022.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45498e+03 2.55279e+04 1.66869e+04 1.73040e+02 2.44271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51388e+04 -2.74465e+03 -1.43411e+05 4.30497e+02 -1.31578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84382e+04 -7.31402e+04 -1.66878e+04 3.22054e+02 2.90277e+00 Constr. rmsd 3.44240e-06 DD step 1511999 vol min/aver 0.471 load imb.: force 8.6% pme mesh/force 1.038 Step Time 1512000 3024.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43591e+03 2.53449e+04 1.65785e+04 1.66404e+02 2.58114e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51249e+04 -3.38970e+03 -1.43362e+05 4.68861e+02 -1.32301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.78019e+04 -7.44987e+04 -1.68068e+04 3.18547e+02 -1.60356e+01 Constr. rmsd 3.43192e-06 DD step 1512999 vol min/aver 0.474 load imb.: force 5.5% pme mesh/force 1.063 Step Time 1513000 3026.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47382e+03 2.54674e+04 1.65555e+04 2.13406e+02 2.50896e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54452e+04 -3.30193e+03 -1.43270e+05 4.49711e+02 -1.32349e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79918e+04 -7.43570e+04 -1.66940e+04 3.19593e+02 -8.32448e+01 Constr. rmsd 3.53866e-06 DD step 1513999 vol min/aver 0.459 load imb.: force 9.2% pme mesh/force 1.020 Step Time 1514000 3028.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51648e+03 2.53385e+04 1.65624e+04 2.03711e+02 2.62567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51895e+04 -3.30559e+03 -1.43041e+05 4.30744e+02 -1.31858e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85476e+04 -7.33108e+04 -1.66988e+04 3.22657e+02 -3.72695e+01 Constr. rmsd 3.48158e-06 DD step 1514999 vol min/aver 0.482 load imb.: force 4.5% pme mesh/force 1.050 Step Time 1515000 3030.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.66454e+03 2.51732e+04 1.64785e+04 2.27571e+02 2.53289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51773e+04 -3.20479e+03 -1.42953e+05 4.80691e+02 -1.31778e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90773e+04 -7.27006e+04 -1.66486e+04 3.25576e+02 -1.70113e+02 Constr. rmsd 3.62091e-06 DD step 1515999 vol min/aver 0.477 load imb.: force 9.1% pme mesh/force 1.059 Step Time 1516000 3032.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49079e+03 2.57015e+04 1.66171e+04 2.64268e+02 2.54192e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52174e+04 -3.24218e+03 -1.43079e+05 4.11458e+02 -1.31511e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90234e+04 -7.24880e+04 -1.66455e+04 3.25279e+02 -3.06168e+02 Constr. rmsd 3.44570e-06 DD step 1516999 vol min/aver 0.479 load imb.: force 7.3% pme mesh/force 1.043 Step Time 1517000 3034.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.47240e+03 2.51319e+04 1.63066e+04 1.91533e+02 2.53696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53066e+04 -2.86238e+03 -1.43006e+05 4.58561e+02 -1.32077e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87485e+04 -7.33288e+04 -1.66810e+04 3.23764e+02 2.64739e+02 Constr. rmsd 3.46975e-06 DD step 1517999 vol min/aver 0.488 load imb.: force 7.3% pme mesh/force 1.036 Step Time 1518000 3036.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59347e+03 2.51746e+04 1.64813e+04 2.13552e+02 2.45814e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54432e+04 -3.08515e+03 -1.43181e+05 4.72971e+02 -1.32315e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85519e+04 -7.37636e+04 -1.67082e+04 3.22680e+02 3.86394e+01 Constr. rmsd 3.50606e-06 DD step 1518999 vol min/aver 0.472 load imb.: force 5.6% pme mesh/force 1.062 Step Time 1519000 3038.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72897e+03 2.53749e+04 1.63967e+04 1.91890e+02 2.49256e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49601e+04 -1.28190e+03 -1.45479e+05 4.47836e+02 -1.32089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84141e+04 -7.36744e+04 -1.65454e+04 3.21921e+02 9.81407e+01 Constr. rmsd 3.34675e-06 DD step 1519999 vol min/aver 0.460 load imb.: force 6.3% pme mesh/force 1.060 Step Time 1520000 3040.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69562e+03 2.52971e+04 1.64964e+04 1.98084e+02 2.49875e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50549e+04 -3.22890e+03 -1.43121e+05 4.02116e+02 -1.31817e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88169e+04 -7.30003e+04 -1.65972e+04 3.24141e+02 -2.75431e+02 Constr. rmsd 3.62542e-06 DD step 1520999 vol min/aver 0.475 load imb.: force 5.5% pme mesh/force 1.052 Step Time 1521000 3042.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.45285e+03 2.55708e+04 1.64100e+04 2.04364e+02 2.53868e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49645e+04 -2.50915e+03 -1.43647e+05 4.86646e+02 -1.31457e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83363e+04 -7.31209e+04 -1.64343e+04 3.21492e+02 1.38163e+02 Constr. rmsd 3.39287e-06 DD step 1521999 vol min/aver 0.467 load imb.: force 6.7% pme mesh/force 1.060 Step Time 1522000 3044.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.51229e+03 2.55363e+04 1.63307e+04 1.75412e+02 2.54613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48969e+04 -2.92453e+03 -1.43912e+05 3.99548e+02 -1.32234e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84443e+04 -7.37893e+04 -1.65294e+04 3.22087e+02 -2.82593e+01 Constr. rmsd 3.71877e-06 DD step 1522999 vol min/aver 0.514 load imb.: force 5.8% pme mesh/force 1.046 Step Time 1523000 3046.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36241e+03 2.52703e+04 1.64058e+04 2.02962e+02 2.55146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.47792e+04 -2.65276e+03 -1.44232e+05 4.26185e+02 -1.32445e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90174e+04 -7.34279e+04 -1.63758e+04 3.25246e+02 1.05261e+02 Constr. rmsd 3.50844e-06 DD step 1523999 vol min/aver 0.530 load imb.: force 7.6% pme mesh/force 1.060 Step Time 1524000 3048.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52805e+03 2.55499e+04 1.67573e+04 1.83472e+02 2.48215e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52717e+04 -2.51802e+03 -1.44025e+05 4.80703e+02 -1.31833e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.87223e+04 -7.31109e+04 -1.62583e+04 3.23620e+02 3.30511e+02 Constr. rmsd 3.36706e-06 DD step 1524999 vol min/aver 0.500 load imb.: force 7.2% pme mesh/force 1.048 Step Time 1525000 3050.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60556e+03 2.59003e+04 1.66253e+04 1.93601e+02 2.58513e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48789e+04 -2.84176e+03 -1.43901e+05 4.79039e+02 -1.31233e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88515e+04 -7.23812e+04 -1.61567e+04 3.24332e+02 5.67108e+02 Constr. rmsd 3.44833e-06 DD step 1525999 vol min/aver 0.484 load imb.: force 5.4% pme mesh/force 1.053 Step Time 1526000 3052.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.72537e+03 2.59953e+04 1.65909e+04 1.98450e+02 2.47552e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48117e+04 -3.21006e+03 -1.42815e+05 4.53613e+02 -1.30398e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91503e+04 -7.12477e+04 -1.62740e+04 3.25978e+02 -1.61009e+02 Constr. rmsd 3.53801e-06 DD step 1526999 vol min/aver 0.481 load imb.: force 8.1% pme mesh/force 1.051 Step Time 1527000 3054.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.53675e+03 2.60117e+04 1.65840e+04 2.14714e+02 2.48952e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49112e+04 -3.78230e+03 -1.41635e+05 4.55229e+02 -1.30036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.95082e+04 -7.05282e+04 -1.62155e+04 3.27951e+02 -6.86075e+02 Constr. rmsd 3.61703e-06 DD step 1527999 vol min/aver 0.486 load imb.: force 9.1% pme mesh/force 1.039 Step Time 1528000 3056.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54372e+03 2.55654e+04 1.63972e+04 1.48785e+02 2.49323e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.44467e+04 -3.15165e+03 -1.43237e+05 4.62030e+02 -1.31225e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89738e+04 -7.22512e+04 -1.61482e+04 3.25005e+02 -2.93646e+02 Constr. rmsd 3.48792e-06 DD step 1528999 vol min/aver 0.506 load imb.: force 6.7% pme mesh/force 1.061 Step Time 1529000 3058.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61239e+03 2.55920e+04 1.65056e+04 1.52618e+02 2.51880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46953e+04 -2.89014e+03 -1.43488e+05 4.38679e+02 -1.31254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.79530e+04 -7.33005e+04 -1.60673e+04 3.19379e+02 -1.42179e+02 Constr. rmsd 3.35966e-06 DD step 1529999 vol min/aver 0.481 load imb.: force 6.8% pme mesh/force 1.048 Step Time 1530000 3060.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.41623e+03 2.54583e+04 1.66140e+04 2.40309e+02 2.57348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52556e+04 -2.95699e+03 -1.42512e+05 4.53246e+02 -1.30969e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81195e+04 -7.28494e+04 -1.61748e+04 3.20297e+02 4.24335e+01 Constr. rmsd 3.33909e-06 DD step 1530999 vol min/aver 0.485 load imb.: force 8.4% pme mesh/force 1.042 Step Time 1531000 3062.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55776e+03 2.54596e+04 1.64264e+04 1.85937e+02 2.52253e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46248e+04 -2.45878e+03 -1.43812e+05 4.62786e+02 -1.31280e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83173e+04 -7.29631e+04 -1.61537e+04 3.21388e+02 -2.78601e+00 Constr. rmsd 3.52756e-06 DD step 1531999 vol min/aver 0.489 load imb.: force 8.1% pme mesh/force 1.076 Step Time 1532000 3064.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54198e+03 2.58368e+04 1.65776e+04 1.85686e+02 2.54161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48739e+04 -3.14122e+03 -1.42429e+05 4.37121e+02 -1.30324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86513e+04 -7.16723e+04 -1.62161e+04 3.23228e+02 2.42258e+02 Constr. rmsd 3.68055e-06 DD step 1532999 vol min/aver 0.472 load imb.: force 6.4% pme mesh/force 1.040 Step Time 1533000 3066.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58238e+03 2.57745e+04 1.66273e+04 2.05438e+02 2.48158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.46125e+04 -2.87875e+03 -1.42966e+05 4.61748e+02 -1.30324e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.97062e+04 -7.06179e+04 -1.61625e+04 3.29042e+02 -1.44499e+02 Constr. rmsd 3.71076e-06 DD step 1533999 vol min/aver 0.521 load imb.: force 6.5% pme mesh/force 1.060 Step Time 1534000 3068.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50682e+03 2.54162e+04 1.65132e+04 1.84135e+02 2.55833e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51669e+04 -2.75538e+03 -1.42382e+05 4.58146e+02 -1.30668e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.95776e+04 -7.10901e+04 -1.61638e+04 3.28333e+02 -1.24896e+02 Constr. rmsd 3.60838e-06 DD step 1534999 vol min/aver 0.506 load imb.: force 6.2% pme mesh/force 1.058 Step Time 1535000 3070.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55017e+03 2.55301e+04 1.65120e+04 1.58723e+02 2.49580e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50052e+04 -2.15998e+03 -1.43673e+05 4.16607e+02 -1.31175e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.84901e+04 -7.26850e+04 -1.60381e+04 3.22340e+02 -2.49580e+02 Constr. rmsd 3.46249e-06 DD step 1535999 vol min/aver 0.489 load imb.: force 6.7% pme mesh/force 1.065 Step Time 1536000 3072.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60611e+03 2.51870e+04 1.65434e+04 1.77202e+02 2.49261e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52248e+04 -2.57237e+03 -1.43036e+05 4.32416e+02 -1.31394e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89676e+04 -7.24267e+04 -1.59658e+04 3.24971e+02 1.68708e+01 Constr. rmsd 3.63082e-06 DD step 1536999 vol min/aver 0.483 load imb.: force 6.9% pme mesh/force 1.049 Step Time 1537000 3074.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.39294e+03 2.49634e+04 1.66172e+04 2.09203e+02 2.60569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48729e+04 -2.46614e+03 -1.43176e+05 4.55325e+02 -1.31272e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80112e+04 -7.32606e+04 -1.60066e+04 3.19700e+02 2.42475e+02 Constr. rmsd 3.47422e-06 DD step 1537999 vol min/aver 0.475 load imb.: force 6.9% pme mesh/force 1.056 Step Time 1538000 3076.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.32877e+03 2.54918e+04 1.66109e+04 1.87977e+02 2.53134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52400e+04 -3.21099e+03 -1.43026e+05 4.70088e+02 -1.31856e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82831e+04 -7.35724e+04 -1.59474e+04 3.21199e+02 -4.42479e+02 Constr. rmsd 3.61660e-06 DD step 1538999 vol min/aver 0.470 load imb.: force 5.8% pme mesh/force 1.055 Step Time 1539000 3078.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50429e+03 2.50158e+04 1.65722e+04 1.42359e+02 2.49569e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51719e+04 -2.95678e+03 -1.43565e+05 4.67110e+02 -1.32496e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82925e+04 -7.42035e+04 -1.58976e+04 3.21251e+02 5.85229e+00 Constr. rmsd 3.44537e-06 DD step 1539999 vol min/aver 0.472 load imb.: force 5.5% pme mesh/force 1.057 Step Time 1540000 3080.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13888e+03 2.52027e+04 1.65728e+04 1.57312e+02 2.61907e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48737e+04 -1.91438e+03 -1.44931e+05 4.67988e+02 -1.32561e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.80294e+04 -7.45313e+04 -1.58681e+04 3.19801e+02 8.48464e+01 Constr. rmsd 3.31733e-06 DD step 1540999 vol min/aver 0.486 load imb.: force 8.4% pme mesh/force 1.054 Step Time 1541000 3082.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54284e+03 2.54364e+04 1.65525e+04 1.72441e+02 2.47830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51174e+04 -2.86729e+03 -1.43056e+05 4.70743e+02 -1.31388e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81702e+04 -7.32176e+04 -1.57684e+04 3.20577e+02 -7.59966e+01 Constr. rmsd 3.41736e-06 DD step 1541999 vol min/aver 0.512 load imb.: force 7.9% pme mesh/force 1.051 Step Time 1542000 3084.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.50655e+03 2.52110e+04 1.64787e+04 1.67714e+02 2.47734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52541e+04 -3.37837e+03 -1.42797e+05 4.42525e+02 -1.32146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89908e+04 -7.31551e+04 -1.57794e+04 3.25099e+02 -2.30312e+02 Constr. rmsd 3.40479e-06 DD step 1542999 vol min/aver 0.484 load imb.: force 6.7% pme mesh/force 1.055 Step Time 1543000 3086.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36995e+03 2.59527e+04 1.66189e+04 2.02895e+02 2.53070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48243e+04 -3.27566e+03 -1.43078e+05 4.30443e+02 -1.31073e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91583e+04 -7.19144e+04 -1.56700e+04 3.26022e+02 -3.99854e+02 Constr. rmsd 3.45385e-06 DD step 1543999 vol min/aver 0.463 load imb.: force 6.5% pme mesh/force 1.061 Step Time 1544000 3088.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.61462e+03 2.54619e+04 1.65140e+04 1.83977e+02 2.59714e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50703e+04 -2.63259e+03 -1.43322e+05 4.35557e+02 -1.31218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89269e+04 -7.22907e+04 -1.56536e+04 3.24747e+02 -1.25675e+01 Constr. rmsd 3.63873e-06 DD step 1544999 vol min/aver 0.454 load imb.: force 7.8% pme mesh/force 1.033 Step Time 1545000 3090.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.56276e+03 2.56449e+04 1.65008e+04 1.67306e+02 2.51862e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51958e+04 -3.71115e+03 -1.41415e+05 4.70726e+02 -1.30456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.94190e+04 -7.10374e+04 -1.56048e+04 3.27459e+02 -3.74547e+02 Constr. rmsd 3.77045e-06 DD step 1545999 vol min/aver 0.454 load imb.: force 7.1% pme mesh/force 1.043 Step Time 1546000 3092.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.69499e+03 2.58580e+04 1.66036e+04 1.43569e+02 2.52354e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49799e+04 -3.25132e+03 -1.42164e+05 4.18286e+02 -1.30153e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89792e+04 -7.11738e+04 -1.54885e+04 3.25035e+02 -1.72325e+02 Constr. rmsd 3.56658e-06 DD step 1546999 vol min/aver 0.465 load imb.: force 5.9% pme mesh/force 1.039 Step Time 1547000 3094.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49390e+03 2.56732e+04 1.66070e+04 1.99144e+02 2.57222e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49561e+04 -2.54404e+03 -1.43274e+05 4.43262e+02 -1.30785e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89022e+04 -7.18831e+04 -1.54547e+04 3.24611e+02 3.06276e+02 Constr. rmsd 3.49500e-06 DD step 1547999 vol min/aver 0.518 load imb.: force 6.6% pme mesh/force 1.032 Step Time 1548000 3096.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48022e+03 2.54427e+04 1.64608e+04 2.25444e+02 2.55311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.49278e+04 -3.55300e+03 -1.42209e+05 4.38519e+02 -1.31089e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88082e+04 -7.22811e+04 -1.55961e+04 3.24093e+02 9.31480e+00 Constr. rmsd 3.42498e-06 DD step 1548999 vol min/aver 0.520 load imb.: force 8.4% pme mesh/force 1.038 Step Time 1549000 3098.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.43605e+03 2.55781e+04 1.67690e+04 1.95686e+02 2.45980e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.55346e+04 -2.83793e+03 -1.42728e+05 4.45755e+02 -1.31216e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82087e+04 -7.30077e+04 -1.54571e+04 3.20789e+02 2.21953e+01 Constr. rmsd 3.48506e-06 DD step 1549999 vol min/aver 0.506 load imb.: force 6.1% pme mesh/force 1.052 Step Time 1550000 3100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60089e+03 2.52789e+04 1.65071e+04 2.20712e+02 2.61485e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.48424e+04 -2.22022e+03 -1.44029e+05 4.36965e+02 -1.31432e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.85777e+04 -7.28547e+04 -1.54922e+04 3.22822e+02 2.88694e+01 Constr. rmsd 3.50281e-06 DD step 1550999 vol min/aver 0.506 load imb.: force 5.7% pme mesh/force 1.051 Step Time 1551000 3102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13183e+03 2.53166e+04 1.66848e+04 2.02201e+02 2.60807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52072e+04 -2.54110e+03 -1.43540e+05 4.52039e+02 -1.31893e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90464e+04 -7.28463e+04 -1.55028e+04 3.25406e+02 5.72141e+02 Constr. rmsd 3.59302e-06 DD step 1551999 vol min/aver 0.493 load imb.: force 8.9% pme mesh/force 1.048 Step Time 1552000 3104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.63578e+03 2.52698e+04 1.67855e+04 1.72555e+02 2.61072e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51569e+04 -2.25084e+03 -1.43724e+05 4.27689e+02 -1.31230e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90484e+04 -7.21816e+04 -1.55558e+04 3.25417e+02 4.08343e+02 Constr. rmsd 3.78832e-06 DD step 1552999 vol min/aver 0.503 load imb.: force 5.8% pme mesh/force 1.058 Step Time 1553000 3106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.59090e+03 2.53251e+04 1.65865e+04 1.64879e+02 2.60255e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52435e+04 -2.42965e+03 -1.43025e+05 4.66638e+02 -1.30962e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83999e+04 -7.25618e+04 -1.55036e+04 3.21842e+02 2.35070e+02 Constr. rmsd 3.55961e-06 DD step 1553999 vol min/aver 0.481 load imb.: force 9.4% pme mesh/force 1.046 Step Time 1554000 3108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36124e+03 2.53801e+04 1.65326e+04 2.06389e+02 2.53945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52895e+04 -2.44717e+03 -1.42803e+05 4.65569e+02 -1.31054e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90820e+04 -7.19724e+04 -1.55175e+04 3.25601e+02 3.79138e+02 Constr. rmsd 3.62078e-06 DD step 1554999 vol min/aver 0.462 load imb.: force 9.5% pme mesh/force 1.016 Step Time 1555000 3110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.36879e+03 2.55642e+04 1.66570e+04 1.81495e+02 2.62652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.56412e+04 -1.91780e+03 -1.43544e+05 4.50775e+02 -1.31254e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91671e+04 -7.20869e+04 -1.52659e+04 3.26071e+02 4.40965e+02 Constr. rmsd 3.33575e-06 DD step 1555999 vol min/aver 0.497 load imb.: force 5.3% pme mesh/force 1.062 Step Time 1556000 3112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.57545e+03 2.55295e+04 1.64497e+04 1.48513e+02 2.57754e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53983e+04 -1.96372e+03 -1.43730e+05 4.22590e+02 -1.31389e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.89502e+04 -7.24383e+04 -1.53133e+04 3.24876e+02 3.26351e+02 Constr. rmsd 3.56113e-06 DD step 1556999 vol min/aver 0.507 load imb.: force 5.4% pme mesh/force 1.053 Step Time 1557000 3114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.52461e+03 2.54780e+04 1.67528e+04 1.94189e+02 2.69074e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50264e+04 -3.26290e+03 -1.42324e+05 4.45431e+02 -1.30528e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86722e+04 -7.18558e+04 -1.55630e+04 3.23343e+02 -6.00965e+01 Constr. rmsd 3.56568e-06 DD step 1557999 vol min/aver 0.511 load imb.: force 6.6% pme mesh/force 1.046 Step Time 1558000 3116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.75940e+03 2.58857e+04 1.64828e+04 1.85502e+02 2.54735e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.52774e+04 -2.03026e+03 -1.42842e+05 4.66646e+02 -1.29822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91613e+04 -7.06607e+04 -1.56103e+04 3.26039e+02 9.50041e+01 Constr. rmsd 3.38939e-06 DD step 1558999 vol min/aver 0.456 load imb.: force 6.8% pme mesh/force 1.067 Step Time 1559000 3118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.49271e+03 2.61209e+04 1.66362e+04 1.98617e+02 2.60750e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51008e+04 -3.30416e+03 -1.42112e+05 4.37692e+02 -1.30024e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.90731e+04 -7.09508e+04 -1.55092e+04 3.25552e+02 -1.89571e+02 Constr. rmsd 3.51194e-06 DD step 1559999 vol min/aver 0.463 load imb.: force 6.8% pme mesh/force 1.076 Step Time 1560000 3120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48278e+03 2.53205e+04 1.64427e+04 2.02873e+02 2.59329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51644e+04 -3.09319e+03 -1.42359e+05 4.33168e+02 -1.31141e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.91758e+04 -7.19651e+04 -1.53315e+04 3.26118e+02 1.55145e+02 Constr. rmsd 3.57608e-06 DD step 1560999 vol min/aver 0.486 load imb.: force 5.7% pme mesh/force 1.067 Step Time 1561000 3122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.48738e+03 2.54274e+04 1.63990e+04 1.96029e+02 2.49280e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50583e+04 -2.59430e+03 -1.43407e+05 4.54765e+02 -1.31602e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.81665e+04 -7.34353e+04 -1.51605e+04 3.20556e+02 -1.74260e+02 Constr. rmsd 3.53023e-06 DD step 1561999 vol min/aver 0.543 load imb.: force 5.7% pme mesh/force 1.065 Step Time 1562000 3124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.60268e+03 2.52938e+04 1.64452e+04 1.50827e+02 2.34119e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.54857e+04 -2.51850e+03 -1.44520e+05 4.37706e+02 -1.33253e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.86555e+04 -7.45970e+04 -1.50916e+04 3.23252e+02 -5.18558e+02 Constr. rmsd 3.48123e-06 DD step 1562999 vol min/aver 0.524 load imb.: force 7.4% pme mesh/force 1.056 Step Time 1563000 3126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.54709e+03 2.55402e+04 1.62661e+04 1.68092e+02 2.57369e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50963e+04 -2.38067e+03 -1.44060e+05 4.46768e+02 -1.31996e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.76578e+04 -7.43378e+04 -1.51297e+04 3.17753e+02 -2.59689e+02 Constr. rmsd 3.46880e-06 DD step 1563999 vol min/aver 0.516 load imb.: force 5.9% pme mesh/force 1.056 Step Time 1564000 3128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.58796e+03 2.55635e+04 1.66528e+04 2.09484e+02 2.58476e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53593e+04 -2.48984e+03 -1.43173e+05 4.45821e+02 -1.30978e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.83363e+04 -7.26416e+04 -1.50795e+04 3.21492e+02 -9.21263e+01 Constr. rmsd 3.39153e-06 DD step 1564999 vol min/aver 0.443 load imb.: force 8.0% pme mesh/force 1.035 Step Time 1565000 3130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.64538e+03 2.56455e+04 1.64078e+04 1.79414e+02 2.46453e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.53764e+04 -2.60393e+03 -1.42354e+05 4.32472e+02 -1.30559e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88616e+04 -7.16976e+04 -1.51376e+04 3.24387e+02 -2.89692e+02 Constr. rmsd 3.34559e-06 DD step 1565999 vol min/aver 0.459 load imb.: force 5.6% pme mesh/force 1.064 Step Time 1566000 3132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.55221e+03 2.58598e+04 1.64035e+04 1.89854e+02 2.52723e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.51067e+04 -2.93747e+03 -1.42900e+05 4.36555e+02 -1.30975e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.88529e+04 -7.21221e+04 -1.50487e+04 3.24339e+02 -4.82818e+02 Constr. rmsd 3.51869e-06 DD step 1566999 vol min/aver 0.472 load imb.: force 7.6% pme mesh/force 1.050 Step Time 1567000 3134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.37188e+03 2.50318e+04 1.63638e+04 1.55875e+02 2.54093e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential -3.50693e+04 -2.21760e+03 -1.44417e+05 4.19311e+02 -1.32821e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.82684e+04 -7.45522e+04 -1.49416e+04 3.21118e+02 -1.04188e+01 Constr. rmsd 3.49098e-06 DD step 1567999 vol min/aver 0.501 load imb.: force 7.1% pme mesh/force 1.032 Step Time 1568000 3136.00000 Energies (kJ/mol) Bond