:-) 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/7828543/step_6 Process ID: 22087 Command line: gmx_mpi mdrun -deffnm equil_6 -v -dlb yes 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 320 cores, 320 logical cores Cores per node: 80 Logical cores per node: 80 Hardware detected on host c2-32 (the node of MPI rank 0): CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) Gold 6138 CPU @ 2.00GHz Family: 6 Model: 85 Stepping: 4 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: Only logical processor count ++++ 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 1 Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 250000 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = 2147438543 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 0 nstvout = 5000 nstfout = 5000 nstlog = 1000 nstcalcenergy = 100 nstenergy = 1000 nstxout-compressed = 5000 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 = Berendsen nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = Berendsen 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 = COM posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = true Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = grpopts: nrdf: 21921 21213 ref-t: 308 308 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 1.313 Initializing Domain Decomposition on 80 ranks Dynamic load balancing: on Using update groups, nr 7148, average size 2.8 atoms, max. radius 0.139 nm Minimum cell size due to atom displacement: 0.686 nm Initial maximum distances in bonded interactions: two-body bonded interactions: 0.414 nm, LJ-14, atoms 1973 1981 multi-body bonded interactions: 0.414 nm, Proper Dih., atoms 1973 1981 Minimum cell size due to bonded interactions: 0.455 nm Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Guess for relative PME load: 0.17 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 0.858 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 0.841 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 0.42 The maximum allowed distance for atom groups involved in interactions is: non-bonded interactions 1.591 nm two-body bonded interactions (-rdd) 1.591 nm multi-body bonded interactions (-rdd) 0.841 nm Using two step summing over 4 groups of on average 16.0 ranks Using 80 MPI processes Non-default thread affinity set, disabling internal thread affinity Using 1 OpenMP thread per MPI process 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 1156 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1156 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1156 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 0.113 nm, rlist 1.313 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 0.273 nm, rlist 1.473 nm inner list: updated every 21 steps, buffer 0.082 nm, rlist 1.282 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 5544 ++++ 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 ++++ H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak Molecular dynamics with coupling to an external bath J. Chem. Phys. 81 (1984) pp. 3684-3690 -------- -------- --- Thank You --- -------- -------- There are: 19764 Atoms Atom distribution over 64 domains: av 308 stddev 26 min 273 max 341 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 09:38:17 2023 Step Time 0 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.95739e+03 2.31160e+04 1.48677e+04 1.80328e+02 2.50991e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91477e+04 1.14722e+03 -2.69745e+05 9.27093e+02 -1.53892e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52804e+04 -9.86112e+04 -9.86136e+04 3.08281e+02 4.33718e+02 Constr. rmsd 3.18178e-06 DD step 99 vol min/aver 1.000 load imb.: force 11.6% pme mesh/force 2.946 DD step 999 vol min/aver 0.751 load imb.: force 7.0% pme mesh/force 0.868 Step Time 1000 2.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.02150e+03 2.28014e+04 1.49366e+04 2.10684e+02 2.52639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93820e+04 2.71999e+02 -2.68897e+05 1.00291e+03 -1.53744e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51554e+04 -9.85885e+04 -9.86092e+04 3.07584e+02 -2.24500e+02 Constr. rmsd 3.33477e-06 DD step 1999 vol min/aver 0.739 load imb.: force 7.3% pme mesh/force 0.851 Step Time 2000 4.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.08475e+03 2.31350e+04 1.47248e+04 1.77759e+02 2.51773e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92028e+04 -2.73503e+02 -2.67834e+05 9.86037e+02 -1.53278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48617e+04 -9.84167e+04 -9.85793e+04 3.05946e+02 -3.69891e+02 Constr. rmsd 3.27914e-06 DD step 2999 vol min/aver 0.730 load imb.: force 9.6% pme mesh/force 0.859 Step Time 3000 6.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.90523e+03 2.31633e+04 1.48442e+04 1.39366e+02 2.55087e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90188e+04 7.84460e+02 -2.68778e+05 9.49116e+02 -1.53423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50487e+04 -9.83739e+04 -9.85699e+04 3.06989e+02 -5.29625e+01 Constr. rmsd 3.32490e-06 DD step 3999 vol min/aver 0.763 load imb.: force 7.6% pme mesh/force 0.835 Step Time 4000 8.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.92274e+03 2.29152e+04 1.48751e+04 1.94133e+02 2.58190e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94382e+04 1.41601e+03 -2.70693e+05 9.29728e+02 -1.54420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.59265e+04 -9.84933e+04 -9.85573e+04 3.11885e+02 2.27339e+02 Constr. rmsd 3.08216e-06 DD step 4999 vol min/aver 0.821 load imb.: force 8.4% pme mesh/force 0.856 Step Time 5000 10.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.99593e+03 2.33462e+04 1.47740e+04 2.14974e+02 2.53989e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92965e+04 8.65752e+02 -2.69455e+05 9.65533e+02 -1.53456e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48655e+04 -9.85904e+04 -9.85193e+04 3.05968e+02 2.74732e+02 Constr. rmsd 3.18934e-06 DD step 5999 vol min/aver 0.764 load imb.: force 8.1% pme mesh/force 0.851 Step Time 6000 12.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.89328e+03 2.32928e+04 1.46784e+04 1.99549e+02 2.48719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92505e+04 7.44878e+02 -2.69051e+05 1.03258e+03 -1.53472e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48026e+04 -9.86692e+04 -9.85430e+04 3.05617e+02 1.70403e+02 Constr. rmsd 3.25539e-06 DD step 6999 vol min/aver 0.736 load imb.: force 9.2% pme mesh/force 0.858 Step Time 7000 14.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.93646e+03 2.32976e+04 1.47058e+04 1.97200e+02 2.54430e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94516e+04 7.99545e+02 -2.69859e+05 9.62673e+02 -1.53964e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52673e+04 -9.86964e+04 -9.85377e+04 3.08209e+02 3.04449e+02 Constr. rmsd 3.28723e-06 DD step 7999 vol min/aver 0.748 load imb.: force 6.0% pme mesh/force 0.858 Step Time 8000 16.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.74807e+03 2.29705e+04 1.46444e+04 2.03987e+02 2.60507e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.96311e+04 3.07226e+02 -2.69388e+05 9.59506e+02 -1.54318e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56370e+04 -9.86808e+04 -9.85276e+04 3.10270e+02 3.48986e+02 Constr. rmsd 3.21357e-06 DD step 8999 vol min/aver 0.749 load imb.: force 6.0% pme mesh/force 0.850 Step Time 9000 18.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.88871e+03 2.32350e+04 1.47409e+04 2.51816e+02 2.55031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93946e+04 2.81349e+02 -2.69293e+05 9.63447e+02 -1.53987e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53883e+04 -9.85988e+04 -9.85040e+04 3.08883e+02 -5.19511e-01 Constr. rmsd 3.30933e-06 DD step 9999 vol min/aver 0.735 load imb.: force 9.4% pme mesh/force 0.866 Step Time 10000 20.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.98236e+03 2.29844e+04 1.47897e+04 2.19311e+02 2.47716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.95777e+04 6.69823e+02 -2.69475e+05 9.71876e+02 -1.53803e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51381e+04 -9.86648e+04 -9.85072e+04 3.07488e+02 -1.98008e+02 Constr. rmsd 3.31681e-06 DD step 10999 vol min/aver 0.748 load imb.: force 7.2% pme mesh/force 0.845 Step Time 11000 22.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.87070e+03 2.28072e+04 1.47644e+04 2.31106e+02 2.61035e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.95318e+04 7.12717e+02 -2.69319e+05 9.81564e+02 -1.53809e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52762e+04 -9.85331e+04 -9.85105e+04 3.08258e+02 3.18819e+02 Constr. rmsd 3.51076e-06 DD step 11999 vol min/aver 0.768 load imb.: force 6.5% pme mesh/force 0.859 Step Time 12000 24.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.06229e+03 2.27328e+04 1.48181e+04 1.80334e+02 2.62311e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.97068e+04 6.51910e+02 -2.69781e+05 9.62150e+02 -1.54044e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54967e+04 -9.85472e+04 -9.84905e+04 3.09488e+02 -1.49324e+02 Constr. rmsd 3.13278e-06 DD step 12999 vol min/aver 0.780 load imb.: force 6.8% pme mesh/force 0.857 Step Time 13000 26.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11311e+03 2.34866e+04 1.46815e+04 1.71757e+02 2.52386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.96663e+04 5.98440e+02 -2.69769e+05 9.54503e+02 -1.53573e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51002e+04 -9.84726e+04 -9.84440e+04 3.07276e+02 -2.12512e+02 Constr. rmsd 3.24319e-06 DD step 13999 vol min/aver 0.816 load imb.: force 7.6% pme mesh/force 0.843 Step Time 14000 28.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.92062e+03 2.31905e+04 1.48123e+04 2.28650e+02 2.57432e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.96913e+04 7.51629e+02 -2.69449e+05 9.32958e+02 -1.53347e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48379e+04 -9.85093e+04 -9.84390e+04 3.05814e+02 -2.89660e+02 Constr. rmsd 3.16334e-06 DD step 14999 vol min/aver 0.788 load imb.: force 8.7% pme mesh/force 0.848 Step Time 15000 30.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.99276e+03 2.29106e+04 1.46883e+04 1.98485e+02 2.58696e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.97704e+04 1.10478e+03 -2.70228e+05 9.60935e+02 -1.54014e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53015e+04 -9.87127e+04 -9.84649e+04 3.08399e+02 7.89238e+01 Constr. rmsd 3.27686e-06 DD step 15999 vol min/aver 0.734 load imb.: force 8.4% pme mesh/force 0.868 Step Time 16000 32.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.00979e+03 2.32792e+04 1.46953e+04 2.21319e+02 2.49224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.95917e+04 6.82866e+01 -2.68925e+05 9.20674e+02 -1.53646e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49339e+04 -9.87126e+04 -9.84122e+04 3.06349e+02 -1.72040e+02 Constr. rmsd 3.09621e-06 DD step 16999 vol min/aver 0.690 load imb.: force 8.3% pme mesh/force 0.839 Step Time 17000 34.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.92696e+03 2.32189e+04 1.46944e+04 2.02189e+02 2.55893e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.95086e+04 1.01596e+03 -2.70392e+05 9.58548e+02 -1.54307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55432e+04 -9.87640e+04 -9.84290e+04 3.09747e+02 1.66608e+02 Constr. rmsd 3.36044e-06 DD step 17999 vol min/aver 0.735 load imb.: force 7.0% pme mesh/force 0.858 Step Time 18000 36.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.86648e+03 2.34792e+04 1.46453e+04 2.14857e+02 2.46653e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.95757e+04 5.80870e+02 -2.69444e+05 9.88328e+02 -1.53627e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46538e+04 -9.89731e+04 -9.83699e+04 3.04787e+02 -1.00717e+02 Constr. rmsd 3.20586e-06 DD step 18999 vol min/aver 0.769 load imb.: force 6.6% pme mesh/force 0.859 Step Time 19000 38.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.88001e+03 2.28600e+04 1.48696e+04 2.02501e+02 2.58806e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.97020e+04 6.03835e+02 -2.69317e+05 9.68922e+02 -1.53642e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47325e+04 -9.89092e+04 -9.84224e+04 3.05226e+02 2.45694e+02 Constr. rmsd 3.28814e-06 DD step 19999 vol min/aver 0.783 load imb.: force 7.3% pme mesh/force 0.852 Step Time 20000 40.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.07178e+03 2.32425e+04 1.49425e+04 1.72145e+02 2.49853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.96633e+04 -3.80067e+01 -2.69755e+05 9.91807e+02 -1.54211e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52800e+04 -9.89307e+04 -9.83917e+04 3.08279e+02 -4.96311e+02 Constr. rmsd 3.20098e-06 DD step 20999 vol min/aver 0.761 load imb.: force 6.9% pme mesh/force 0.893 Step Time 21000 42.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.08225e+03 2.31792e+04 1.47289e+04 1.50051e+02 2.52607e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.95558e+04 5.98892e+02 -2.69889e+05 9.42104e+02 -1.54126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51348e+04 -9.89910e+04 -9.83870e+04 3.07469e+02 -5.44352e+01 Constr. rmsd 3.40378e-06 DD step 21999 vol min/aver 0.763 load imb.: force 6.7% pme mesh/force 0.842 Step Time 22000 44.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.94660e+03 2.33275e+04 1.47675e+04 2.34439e+02 2.57067e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.95454e+04 5.58621e+02 -2.69864e+05 9.46916e+02 -1.53967e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51844e+04 -9.87822e+04 -9.83395e+04 3.07746e+02 -4.54979e+01 Constr. rmsd 3.18860e-06 DD step 22999 vol min/aver 0.719 load imb.: force 8.4% pme mesh/force 0.845 Step Time 23000 46.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.10583e+03 2.28103e+04 1.49243e+04 2.08896e+02 2.60957e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.96194e+04 5.70581e+02 -2.69852e+05 9.76056e+02 -1.54027e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52892e+04 -9.87376e+04 -9.83732e+04 3.08330e+02 -1.80107e+02 Constr. rmsd 3.16429e-06 DD step 23999 vol min/aver 0.771 load imb.: force 5.9% pme mesh/force 0.860 Step Time 24000 48.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.97179e+03 2.29353e+04 1.48110e+04 2.22952e+02 2.53438e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94354e+04 6.68667e+02 -2.69781e+05 8.95775e+02 -1.54306e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54647e+04 -9.88410e+04 -9.83770e+04 3.09309e+02 -5.31853e+00 Constr. rmsd 3.43806e-06 DD step 24999 vol min/aver 0.757 load imb.: force 8.5% pme mesh/force 0.863 Step Time 25000 50.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.92791e+03 2.32953e+04 1.48368e+04 1.91797e+02 2.55842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94539e+04 3.24055e+02 -2.68993e+05 9.32148e+02 -1.53473e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46186e+04 -9.88540e+04 -9.83067e+04 3.04591e+02 -4.50645e+02 Constr. rmsd 3.23473e-06 DD step 25999 vol min/aver 0.768 load imb.: force 6.4% pme mesh/force 0.876 Step Time 26000 52.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.93652e+03 2.31586e+04 1.47417e+04 1.71128e+02 2.54734e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.95121e+04 3.37816e+02 -2.69620e+05 9.07584e+02 -1.54307e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53182e+04 -9.89888e+04 -9.83132e+04 3.08492e+02 -4.62552e+02 Constr. rmsd 3.22693e-06 DD step 26999 vol min/aver 0.789 load imb.: force 8.0% pme mesh/force 0.852 Step Time 27000 54.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11430e+03 2.30756e+04 1.47992e+04 1.84088e+02 2.43479e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91779e+04 -8.13201e+01 -2.69059e+05 9.41380e+02 -1.54413e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53786e+04 -9.90348e+04 -9.83101e+04 3.08829e+02 -4.51476e+02 Constr. rmsd 3.25215e-06 DD step 27999 vol min/aver 0.782 load imb.: force 6.5% pme mesh/force 0.847 Step Time 28000 56.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.84556e+03 2.31008e+04 1.48986e+04 1.88192e+02 2.55152e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92963e+04 1.05990e+03 -2.70392e+05 9.70235e+02 -1.54481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54627e+04 -9.90180e+04 -9.82848e+04 3.09298e+02 7.80005e+01 Constr. rmsd 3.26613e-06 DD step 28999 vol min/aver 0.703 load imb.: force 9.2% pme mesh/force 0.841 Step Time 29000 58.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.87833e+03 2.31958e+04 1.48247e+04 1.90174e+02 2.56598e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94993e+04 2.12765e+02 -2.69350e+05 9.31244e+02 -1.54052e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49010e+04 -9.91512e+04 -9.82945e+04 3.06165e+02 -1.93255e+02 Constr. rmsd 3.28115e-06 DD step 29999 vol min/aver 0.764 load imb.: force 6.2% pme mesh/force 0.854 Step Time 30000 60.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.02850e+03 2.29028e+04 1.48754e+04 2.05942e+02 2.47327e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93354e+04 6.02806e+02 -2.69313e+05 9.76183e+02 -1.53912e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48818e+04 -9.90306e+04 -9.82843e+04 3.06058e+02 -7.51048e+01 Constr. rmsd 3.14775e-06 DD step 30999 vol min/aver 0.785 load imb.: force 8.4% pme mesh/force 0.878 Step Time 31000 62.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.08561e+03 2.34920e+04 1.48706e+04 1.85059e+02 2.49772e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93534e+04 6.35987e+02 -2.70084e+05 9.28113e+02 -1.54036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51165e+04 -9.89194e+04 -9.82257e+04 3.07367e+02 2.73792e+01 Constr. rmsd 3.25067e-06 DD step 31999 vol min/aver 0.706 load imb.: force 7.7% pme mesh/force 0.861 Step Time 32000 64.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13334e+03 2.30661e+04 1.48348e+04 2.12122e+02 2.56635e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94281e+04 6.78688e+02 -2.69646e+05 9.55560e+02 -1.53771e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47262e+04 -9.90449e+04 -9.82481e+04 3.05191e+02 1.76590e+02 Constr. rmsd 3.28360e-06 DD step 32999 vol min/aver 0.751 load imb.: force 7.9% pme mesh/force 0.852 Step Time 33000 66.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.96483e+03 2.33408e+04 1.49877e+04 2.14111e+02 2.61202e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94609e+04 3.65598e+02 -2.69949e+05 8.83143e+02 -1.54120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50599e+04 -9.90600e+04 -9.82307e+04 3.07051e+02 3.02801e+02 Constr. rmsd 3.29013e-06 DD step 33999 vol min/aver 0.781 load imb.: force 8.0% pme mesh/force 0.856 Step Time 34000 68.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.98465e+03 2.30259e+04 1.48085e+04 1.91342e+02 2.50658e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94281e+04 3.37291e+02 -2.69340e+05 9.28405e+02 -1.54129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50477e+04 -9.90815e+04 -9.82569e+04 3.06984e+02 1.47208e+02 Constr. rmsd 3.27940e-06 DD step 34999 vol min/aver 0.793 load imb.: force 7.7% pme mesh/force 0.863 Step Time 35000 70.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.95443e+03 2.32714e+04 1.48220e+04 2.17538e+02 2.56807e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92535e+04 7.41242e+02 -2.69962e+05 9.62713e+02 -1.54171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51661e+04 -9.90050e+04 -9.82081e+04 3.07644e+02 1.19959e+02 Constr. rmsd 3.20711e-06 DD step 35999 vol min/aver 0.720 load imb.: force 5.9% pme mesh/force 0.845 Step Time 36000 72.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.86507e+03 2.28788e+04 1.48806e+04 2.39465e+02 2.66257e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.95162e+04 4.62491e+02 -2.69749e+05 9.41144e+02 -1.54303e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52616e+04 -9.90410e+04 -9.82425e+04 3.08176e+02 -3.03859e+02 Constr. rmsd 3.18690e-06 DD step 36999 vol min/aver 0.784 load imb.: force 8.3% pme mesh/force 0.859 Step Time 37000 74.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.84517e+03 2.28073e+04 1.46654e+04 2.04218e+02 2.51371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93792e+04 3.30076e+02 -2.69356e+05 9.35719e+02 -1.54675e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54240e+04 -9.92511e+04 -9.82482e+04 3.09082e+02 4.25612e+01 Constr. rmsd 3.31938e-06 DD step 37999 vol min/aver 0.783 load imb.: force 9.0% pme mesh/force 0.830 Step Time 38000 76.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.03129e+03 2.30348e+04 1.48005e+04 1.58923e+02 2.53499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93580e+04 5.27987e+02 -2.69907e+05 9.45441e+02 -1.54515e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53390e+04 -9.91758e+04 -9.82253e+04 3.08608e+02 1.17563e+02 Constr. rmsd 3.14683e-06 DD step 38999 vol min/aver 0.716 load imb.: force 7.5% pme mesh/force 0.869 Step Time 39000 78.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.90148e+03 2.30206e+04 1.49364e+04 2.28621e+02 2.56212e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91127e+04 1.91530e+02 -2.69402e+05 9.59721e+02 -1.54489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53358e+04 -9.91528e+04 -9.82121e+04 3.08590e+02 -5.92799e+02 Constr. rmsd 3.11074e-06 DD step 39999 vol min/aver 0.731 load imb.: force 6.4% pme mesh/force 0.859 Step Time 40000 80.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.01770e+03 2.29575e+04 1.49209e+04 2.37368e+02 2.49388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92010e+04 1.05582e+03 -2.70444e+05 9.53721e+02 -1.54606e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54469e+04 -9.91593e+04 -9.81733e+04 3.09210e+02 -1.42006e+02 Constr. rmsd 3.36186e-06 DD step 40999 vol min/aver 0.741 load imb.: force 8.9% pme mesh/force 0.863 Step Time 41000 82.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.09074e+03 2.29019e+04 1.48434e+04 2.14551e+02 2.50533e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94110e+04 4.10095e+02 -2.69900e+05 9.66922e+02 -1.54557e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53148e+04 -9.92418e+04 -9.81769e+04 3.08473e+02 -4.45169e+02 Constr. rmsd 3.22159e-06 DD step 41999 vol min/aver 0.768 load imb.: force 9.2% pme mesh/force 0.863 Step Time 42000 84.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.09911e+03 2.29889e+04 1.49214e+04 2.31032e+02 2.41781e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91051e+04 -2.92626e+02 -2.68638e+05 9.80388e+02 -1.54187e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49452e+04 -9.92414e+04 -9.81489e+04 3.06412e+02 -2.83263e+02 Constr. rmsd 3.27310e-06 DD step 42999 vol min/aver 0.749 load imb.: force 10.1% pme mesh/force 0.873 Step Time 43000 86.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.08939e+03 2.29739e+04 1.48397e+04 2.18838e+02 2.54830e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92727e+04 7.76474e+02 -2.69603e+05 9.82250e+02 -1.53902e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47483e+04 -9.91533e+04 -9.81279e+04 3.05314e+02 2.16800e+02 Constr. rmsd 3.16631e-06 DD step 43999 vol min/aver 0.752 load imb.: force 5.6% pme mesh/force 0.869 Step Time 44000 88.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.01798e+03 2.31470e+04 1.48764e+04 1.99491e+02 2.60124e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90786e+04 9.11792e+02 -2.70046e+05 9.11456e+02 -1.54302e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52136e+04 -9.90882e+04 -9.81222e+04 3.07909e+02 1.16636e+02 Constr. rmsd 3.14442e-06 DD step 44999 vol min/aver 0.773 load imb.: force 9.1% pme mesh/force 0.847 Step Time 45000 90.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.05383e+03 2.29311e+04 1.48278e+04 1.94384e+02 2.57844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91587e+04 -8.71927e+01 -2.68844e+05 9.09702e+02 -1.54277e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51955e+04 -9.90815e+04 -9.81282e+04 3.07808e+02 -1.57073e+02 Constr. rmsd 3.08237e-06 DD step 45999 vol min/aver 0.774 load imb.: force 7.2% pme mesh/force 0.837 Step Time 46000 92.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.94430e+03 2.29605e+04 1.47714e+04 2.06735e+02 2.52724e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89954e+04 7.46452e+02 -2.69234e+05 9.53260e+02 -1.54129e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50751e+04 -9.90539e+04 -9.81296e+04 3.07136e+02 4.43104e+02 Constr. rmsd 3.42058e-06 DD step 46999 vol min/aver 0.723 load imb.: force 7.4% pme mesh/force 0.845 Step Time 47000 94.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.99191e+03 2.30644e+04 1.47432e+04 1.81326e+02 2.57526e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93790e+04 5.65592e+02 -2.69581e+05 9.54557e+02 -1.54126e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51089e+04 -9.90166e+04 -9.81033e+04 3.07325e+02 -1.95979e+01 Constr. rmsd 3.08499e-06 DD step 47999 vol min/aver 0.720 load imb.: force 5.7% pme mesh/force 0.847 Step Time 48000 96.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.09668e+03 2.31564e+04 1.47601e+04 2.03171e+02 2.41960e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90870e+04 2.77554e+02 -2.68996e+05 9.33709e+02 -1.54062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48881e+04 -9.91737e+04 -9.80920e+04 3.06094e+02 -2.17805e+02 Constr. rmsd 3.18546e-06 DD step 48999 vol min/aver 0.726 load imb.: force 6.5% pme mesh/force 0.854 Step Time 49000 98.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.09796e+03 2.30661e+04 1.48903e+04 1.68308e+02 2.56039e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93924e+04 -8.18378e+01 -2.68871e+05 9.55386e+02 -1.53822e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47705e+04 -9.90513e+04 -9.80348e+04 3.05438e+02 -7.70146e+01 Constr. rmsd 3.18063e-06 DD step 49999 vol min/aver 0.738 load imb.: force 6.2% pme mesh/force 0.851 Step Time 50000 100.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.10401e+03 2.29673e+04 1.46295e+04 2.15367e+02 2.51654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94088e+04 -2.28967e+02 -2.69302e+05 9.71077e+02 -1.54718e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56268e+04 -9.90911e+04 -9.80336e+04 3.10213e+02 -3.34863e+02 Constr. rmsd 3.18582e-06 DD step 50999 vol min/aver 0.752 load imb.: force 7.6% pme mesh/force 0.850 Step Time 51000 102.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.98089e+03 2.29827e+04 1.49372e+04 2.20097e+02 2.43211e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90337e+04 3.92373e+02 -2.69931e+05 9.80894e+02 -1.54971e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58845e+04 -9.90863e+04 -9.80442e+04 3.11650e+02 -5.23553e+02 Constr. rmsd 3.23986e-06 DD step 51999 vol min/aver 0.785 load imb.: force 7.6% pme mesh/force 0.856 Step Time 52000 104.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.09837e+03 2.31456e+04 1.47584e+04 2.13681e+02 2.54666e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.95426e+04 7.89813e+02 -2.70314e+05 9.09981e+02 -1.54308e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51847e+04 -9.91236e+04 -9.80208e+04 3.07748e+02 2.27448e+01 Constr. rmsd 3.20819e-06 DD step 52999 vol min/aver 0.767 load imb.: force 9.1% pme mesh/force 0.851 Step Time 53000 106.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.90519e+03 2.30169e+04 1.47294e+04 2.13921e+02 2.61895e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94020e+04 3.65921e+02 -2.70008e+05 9.23981e+02 -1.54831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55687e+04 -9.92628e+04 -9.80413e+04 3.09889e+02 -9.99002e+01 Constr. rmsd 3.28908e-06 DD step 53999 vol min/aver 0.731 load imb.: force 6.3% pme mesh/force 0.851 Step Time 54000 108.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.90037e+03 2.30724e+04 1.46990e+04 2.05564e+02 2.56310e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94342e+04 4.26021e+02 -2.69306e+05 9.98582e+02 -1.54007e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48499e+04 -9.91566e+04 -9.79771e+04 3.05881e+02 -5.25130e+01 Constr. rmsd 3.24156e-06 DD step 54999 vol min/aver 0.745 load imb.: force 9.3% pme mesh/force 0.864 Step Time 55000 110.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.07745e+03 2.32615e+04 1.46965e+04 2.09410e+02 2.49325e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93893e+04 -3.96733e+02 -2.68509e+05 9.65084e+02 -1.53813e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45917e+04 -9.92217e+04 -9.79663e+04 3.04440e+02 -2.12694e+02 Constr. rmsd 3.19404e-06 DD step 55999 vol min/aver 0.738 load imb.: force 8.0% pme mesh/force 0.866 Step Time 56000 112.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.92709e+03 2.28273e+04 1.47291e+04 2.06585e+02 2.50076e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91235e+04 7.85333e+02 -2.69802e+05 9.45009e+02 -1.54757e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55292e+04 -9.92281e+04 -9.80243e+04 3.09669e+02 2.82864e+02 Constr. rmsd 3.31495e-06 DD step 56999 vol min/aver 0.729 load imb.: force 7.3% pme mesh/force 0.857 Step Time 57000 114.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.06095e+03 2.32028e+04 1.46644e+04 1.72304e+02 2.53386e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90402e+04 4.64902e+02 -2.69660e+05 9.96190e+02 -1.54524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52670e+04 -9.92574e+04 -9.79899e+04 3.08207e+02 -1.58343e+02 Constr. rmsd 3.30871e-06 DD step 57999 vol min/aver 0.732 load imb.: force 6.6% pme mesh/force 0.873 Step Time 58000 116.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.09330e+03 2.30837e+04 1.48260e+04 1.96618e+02 2.51063e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94079e+04 6.69230e+02 -2.69797e+05 9.34171e+02 -1.54075e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48994e+04 -9.91758e+04 -9.79557e+04 3.06156e+02 -2.90254e+02 Constr. rmsd 3.26259e-06 DD step 58999 vol min/aver 0.779 load imb.: force 6.1% pme mesh/force 0.844 Step Time 59000 118.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.02934e+03 2.30795e+04 1.48169e+04 1.68815e+02 2.57499e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92919e+04 2.31327e+02 -2.69309e+05 9.53086e+02 -1.54163e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50617e+04 -9.91017e+04 -9.79441e+04 3.07062e+02 8.58562e+01 Constr. rmsd 3.30876e-06 DD step 59999 vol min/aver 0.778 load imb.: force 6.7% pme mesh/force 0.853 Step Time 60000 120.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.07333e+03 2.29686e+04 1.47648e+04 1.51399e+02 2.55299e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92761e+04 1.46794e+03 -2.70270e+05 9.85858e+02 -1.54029e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50333e+04 -9.89952e+04 -9.79274e+04 3.06904e+02 -4.75011e+01 Constr. rmsd 3.20127e-06 DD step 60999 vol min/aver 0.732 load imb.: force 5.0% pme mesh/force 0.858 Step Time 61000 122.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.89236e+03 2.30202e+04 1.48008e+04 2.50112e+02 2.49809e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93603e+04 5.01949e+02 -2.69658e+05 9.76919e+02 -1.54358e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51619e+04 -9.91957e+04 -9.79415e+04 3.07620e+02 -1.95350e+02 Constr. rmsd 3.32875e-06 DD step 61999 vol min/aver 0.729 load imb.: force 7.5% pme mesh/force 0.885 Step Time 62000 124.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.85840e+03 2.29013e+04 1.47390e+04 2.17047e+02 2.57153e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92598e+04 2.92406e+02 -2.69355e+05 1.01264e+03 -1.54503e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52569e+04 -9.92461e+04 -9.79443e+04 3.08150e+02 -2.25812e+02 Constr. rmsd 3.18427e-06 DD step 62999 vol min/aver 0.790 load imb.: force 7.3% pme mesh/force 0.842 Step Time 63000 126.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.94662e+03 2.30704e+04 1.47031e+04 2.22261e+02 2.58648e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94371e+04 5.55924e+02 -2.69411e+05 9.28412e+02 -1.53960e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48458e+04 -9.91146e+04 -9.78999e+04 3.05857e+02 -5.80774e+01 Constr. rmsd 3.05949e-06 DD step 63999 vol min/aver 0.741 load imb.: force 6.9% pme mesh/force 0.856 Step Time 64000 128.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.07063e+03 2.29267e+04 1.46882e+04 2.19370e+02 2.45292e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94292e+04 1.32030e+03 -2.70694e+05 9.87890e+02 -1.54598e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54665e+04 -9.91318e+04 -9.79191e+04 3.09319e+02 3.65234e+02 Constr. rmsd 3.33414e-06 DD step 64999 vol min/aver 0.757 load imb.: force 9.1% pme mesh/force 0.854 Step Time 65000 130.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.03435e+03 2.28816e+04 1.46481e+04 2.11088e+02 2.57785e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.95308e+04 2.36034e+02 -2.69241e+05 9.48990e+02 -1.54172e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51600e+04 -9.90124e+04 -9.79159e+04 3.07610e+02 -8.45047e+01 Constr. rmsd 3.29378e-06 DD step 65999 vol min/aver 0.709 load imb.: force 6.5% pme mesh/force 0.860 Step Time 66000 132.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.87842e+03 2.31175e+04 1.48200e+04 2.62144e+02 2.61271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93945e+04 4.24746e+02 -2.69434e+05 9.48095e+02 -1.53976e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48728e+04 -9.91030e+04 -9.78949e+04 3.06008e+02 -1.09720e+02 Constr. rmsd 3.14031e-06 DD step 66999 vol min/aver 0.712 load imb.: force 8.1% pme mesh/force 0.846 Step Time 67000 134.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11579e+03 2.33870e+04 1.48636e+04 1.93679e+02 2.48694e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93567e+04 3.08135e+02 -2.70019e+05 9.60778e+02 -1.54346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52381e+04 -9.91082e+04 -9.78815e+04 3.08045e+02 -4.40475e+01 Constr. rmsd 3.17851e-06 DD step 67999 vol min/aver 0.744 load imb.: force 9.0% pme mesh/force 0.868 Step Time 68000 136.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.94650e+03 2.31168e+04 1.48856e+04 1.90038e+02 2.62029e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94117e+04 4.65096e+02 -2.69466e+05 9.26645e+02 -1.53903e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49491e+04 -9.89541e+04 -9.78637e+04 3.06434e+02 -1.42381e+02 Constr. rmsd 3.25992e-06 DD step 68999 vol min/aver 0.784 load imb.: force 6.2% pme mesh/force 0.852 Step Time 69000 138.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.90705e+03 2.27814e+04 1.48891e+04 2.10502e+02 2.50129e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.95454e+04 6.50391e+02 -2.69661e+05 9.58001e+02 -1.54218e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52437e+04 -9.89739e+04 -9.78942e+04 3.08077e+02 3.63334e+02 Constr. rmsd 3.18757e-06 DD step 69999 vol min/aver 0.711 load imb.: force 9.0% pme mesh/force 0.854 Step Time 70000 140.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.02058e+03 2.28258e+04 1.47322e+04 1.99479e+02 2.62805e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.95266e+04 4.86209e+02 -2.69489e+05 9.23815e+02 -1.54146e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52196e+04 -9.89262e+04 -9.78780e+04 3.07943e+02 2.70178e+02 Constr. rmsd 3.24097e-06 DD step 70999 vol min/aver 0.766 load imb.: force 6.1% pme mesh/force 0.850 Step Time 71000 142.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12647e+03 2.31285e+04 1.47945e+04 1.86156e+02 2.58176e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94959e+04 5.16416e+02 -2.69845e+05 9.40995e+02 -1.54074e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50815e+04 -9.89930e+04 -9.78305e+04 3.07172e+02 -1.70420e+02 Constr. rmsd 3.06007e-06 DD step 71999 vol min/aver 0.761 load imb.: force 5.5% pme mesh/force 0.846 Step Time 72000 144.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.99623e+03 2.30652e+04 1.46954e+04 1.63982e+02 2.48667e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.95811e+04 3.56629e+02 -2.69662e+05 9.82455e+02 -1.54334e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52957e+04 -9.90384e+04 -9.78290e+04 3.08367e+02 -2.07694e+02 Constr. rmsd 3.23526e-06 DD step 72999 vol min/aver 0.771 load imb.: force 7.6% pme mesh/force 0.834 Step Time 73000 146.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.07014e+03 2.29190e+04 1.49401e+04 1.94665e+02 2.55218e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93434e+04 2.44390e+02 -2.69868e+05 9.42213e+02 -1.54662e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54827e+04 -9.91797e+04 -9.78325e+04 3.09409e+02 -1.23959e+01 Constr. rmsd 3.21301e-06 DD step 73999 vol min/aver 0.813 load imb.: force 6.5% pme mesh/force 0.857 Step Time 74000 148.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.00639e+03 2.30292e+04 1.47668e+04 2.26264e+02 2.43992e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91860e+04 1.39533e+03 -2.70740e+05 9.52507e+02 -1.54738e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56091e+04 -9.91290e+04 -9.78232e+04 3.10114e+02 -1.75009e+02 Constr. rmsd 3.37598e-06 DD step 74999 vol min/aver 0.728 load imb.: force 5.9% pme mesh/force 0.846 Step Time 75000 150.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.81100e+03 2.28503e+04 1.48513e+04 1.72392e+02 2.53000e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93698e+04 3.19743e+02 -2.69451e+05 9.32184e+02 -1.54614e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55552e+04 -9.90592e+04 -9.78543e+04 3.09814e+02 1.35974e+02 Constr. rmsd 3.23474e-06 DD step 75999 vol min/aver 0.686 load imb.: force 8.2% pme mesh/force 0.852 Step Time 76000 152.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.01559e+03 2.28945e+04 1.47342e+04 1.67485e+02 2.50115e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.95255e+04 9.58455e+02 -2.70201e+05 9.37299e+02 -1.54467e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52846e+04 -9.91820e+04 -9.78199e+04 3.08305e+02 1.45972e+02 Constr. rmsd 3.22793e-06 DD step 76999 vol min/aver 0.726 load imb.: force 5.8% pme mesh/force 0.857 Step Time 77000 154.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.96856e+03 2.31210e+04 1.48934e+04 2.14121e+02 2.59419e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94940e+04 7.59584e+02 -2.70294e+05 9.81526e+02 -1.54268e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49759e+04 -9.92921e+04 -9.77936e+04 3.06583e+02 4.00692e+02 Constr. rmsd 3.30025e-06 DD step 77999 vol min/aver 0.764 load imb.: force 7.9% pme mesh/force 0.860 Step Time 78000 156.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.00654e+03 2.31349e+04 1.48699e+04 1.69546e+02 2.51509e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93266e+04 2.16454e+02 -2.69715e+05 9.86445e+02 -1.54489e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52722e+04 -9.92170e+04 -9.77876e+04 3.08236e+02 -1.45036e+02 Constr. rmsd 3.27897e-06 DD step 78999 vol min/aver 0.730 load imb.: force 6.4% pme mesh/force 0.842 Step Time 79000 158.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.95431e+03 2.28454e+04 1.48412e+04 1.69586e+02 2.51716e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93514e+04 2.26014e+02 -2.69398e+05 9.69598e+02 -1.54524e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53923e+04 -9.91312e+04 -9.78084e+04 3.08905e+02 2.11782e+02 Constr. rmsd 3.17857e-06 DD step 79999 vol min/aver 0.754 load imb.: force 6.6% pme mesh/force 0.856 Step Time 80000 160.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.01853e+03 2.31558e+04 1.47632e+04 2.05963e+02 2.53570e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93474e+04 1.54212e+03 -2.71455e+05 9.73624e+02 -1.54913e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58045e+04 -9.91084e+04 -9.77623e+04 3.11204e+02 2.87604e+02 Constr. rmsd 3.11870e-06 DD step 80999 vol min/aver 0.742 load imb.: force 5.4% pme mesh/force 0.843 Step Time 81000 162.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.93461e+03 2.26815e+04 1.49955e+04 2.28336e+02 2.57751e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93550e+04 6.13001e+02 -2.70150e+05 1.00594e+03 -1.54758e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56067e+04 -9.91514e+04 -9.77734e+04 3.10101e+02 -6.53194e+01 Constr. rmsd 3.20453e-06 DD step 81999 vol min/aver 0.727 load imb.: force 6.8% pme mesh/force 0.836 Step Time 82000 164.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.93351e+03 2.29379e+04 1.50274e+04 1.64312e+02 2.50640e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93151e+04 1.03902e+03 -2.70069e+05 9.07166e+02 -1.54238e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52404e+04 -9.89976e+04 -9.77319e+04 3.08058e+02 3.97780e+02 Constr. rmsd 3.32735e-06 DD step 82999 vol min/aver 0.738 load imb.: force 7.3% pme mesh/force 0.867 Step Time 83000 166.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.07080e+03 2.30896e+04 1.49507e+04 1.88443e+02 2.50898e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93829e+04 5.10208e+02 -2.69953e+05 9.28610e+02 -1.54323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52221e+04 -9.91006e+04 -9.76873e+04 3.07956e+02 -5.87899e+01 Constr. rmsd 3.10386e-06 DD step 83999 vol min/aver 0.714 load imb.: force 6.0% pme mesh/force 0.864 Step Time 84000 168.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.07190e+03 2.33531e+04 1.48453e+04 2.42949e+02 2.47150e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90881e+04 9.87488e+02 -2.69485e+05 9.65129e+02 -1.53459e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45984e+04 -9.88609e+04 -9.76845e+04 3.04478e+02 2.22332e+02 Constr. rmsd 3.28551e-06 DD step 84999 vol min/aver 0.728 load imb.: force 8.3% pme mesh/force 0.865 Step Time 85000 170.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.96714e+03 2.31335e+04 1.49423e+04 1.97363e+02 2.56396e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93564e+04 6.98470e+02 -2.69638e+05 9.63017e+02 -1.53816e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50035e+04 -9.88124e+04 -9.76929e+04 3.06737e+02 -2.85018e+01 Constr. rmsd 3.21640e-06 DD step 85999 vol min/aver 0.732 load imb.: force 7.5% pme mesh/force 0.857 Step Time 86000 172.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.86403e+03 2.32104e+04 1.47522e+04 2.13889e+02 2.48803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92662e+04 6.02400e+02 -2.69780e+05 9.51662e+02 -1.54431e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57519e+04 -9.86790e+04 -9.77128e+04 3.10911e+02 -2.03837e+00 Constr. rmsd 3.34390e-06 DD step 86999 vol min/aver 0.751 load imb.: force 8.4% pme mesh/force 0.844 Step Time 87000 174.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.83697e+03 2.28870e+04 1.48385e+04 1.62047e+02 2.62492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93749e+04 1.17836e+03 -2.70254e+05 1.02500e+03 -1.54326e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56480e+04 -9.86782e+04 -9.76801e+04 3.10331e+02 2.83808e+02 Constr. rmsd 3.22993e-06 DD step 87999 vol min/aver 0.746 load imb.: force 7.2% pme mesh/force 0.867 Step Time 88000 176.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.13854e+03 2.29265e+04 1.49006e+04 1.64596e+02 2.59680e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94385e+04 7.95635e+02 -2.69709e+05 1.00406e+03 -1.53743e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49909e+04 -9.87525e+04 -9.76474e+04 3.06667e+02 5.59361e+01 Constr. rmsd 3.27490e-06 DD step 88999 vol min/aver 0.743 load imb.: force 7.4% pme mesh/force 0.938 Step Time 89000 178.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.90790e+03 2.32111e+04 1.49314e+04 1.82221e+02 2.47903e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93945e+04 1.23790e+03 -2.70475e+05 1.00635e+03 -1.54124e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52556e+04 -9.88685e+04 -9.76553e+04 3.08143e+02 1.12577e+02 Constr. rmsd 3.25749e-06 DD step 89999 vol min/aver 0.731 load imb.: force 6.8% pme mesh/force 0.879 Step Time 90000 180.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.94934e+03 2.32455e+04 1.48808e+04 1.79295e+02 2.50113e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91146e+04 3.83344e+02 -2.69162e+05 9.15886e+02 -1.53992e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50797e+04 -9.89120e+04 -9.76280e+04 3.07162e+02 -3.73961e+02 Constr. rmsd 3.14138e-06 DD step 90999 vol min/aver 0.746 load imb.: force 6.6% pme mesh/force 0.856 Step Time 91000 182.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.03912e+03 2.31037e+04 1.47865e+04 2.13645e+02 2.54492e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93671e+04 3.50567e+02 -2.69749e+05 9.61797e+02 -1.54382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54409e+04 -9.89408e+04 -9.76389e+04 3.09177e+02 -1.15848e+02 Constr. rmsd 3.30134e-06 DD step 91999 vol min/aver 0.727 load imb.: force 6.8% pme mesh/force 0.852 Step Time 92000 184.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.04276e+03 2.31280e+04 1.49758e+04 1.67464e+02 2.54930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91958e+04 3.20498e+02 -2.69381e+05 9.79530e+02 -1.54022e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51344e+04 -9.88875e+04 -9.76082e+04 3.07467e+02 -3.14907e+02 Constr. rmsd 3.16553e-06 DD step 92999 vol min/aver 0.747 load imb.: force 9.5% pme mesh/force 0.831 Step Time 93000 186.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.96082e+03 2.31868e+04 1.46697e+04 2.19573e+02 2.47096e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90276e+04 7.39047e+02 -2.69243e+05 9.81673e+02 -1.53986e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50246e+04 -9.89618e+04 -9.76259e+04 3.06855e+02 -1.34883e+02 Constr. rmsd 3.19773e-06 DD step 93999 vol min/aver 0.742 load imb.: force 8.2% pme mesh/force 0.855 Step Time 94000 188.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16475e+03 2.29101e+04 1.48266e+04 2.31499e+02 2.54519e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91655e+04 7.39914e+02 -2.69127e+05 9.11466e+02 -1.53632e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.46790e+04 -9.89533e+04 -9.75827e+04 3.04928e+02 -5.40806e+02 Constr. rmsd 3.21914e-06 DD step 94999 vol min/aver 0.767 load imb.: force 6.2% pme mesh/force 0.851 Step Time 95000 190.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.01960e+03 2.29289e+04 1.46935e+04 2.03455e+02 2.44534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90394e+04 6.22691e+02 -2.69541e+05 9.11940e+02 -1.54676e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.57193e+04 -9.89567e+04 -9.76118e+04 3.10729e+02 -4.45363e+02 Constr. rmsd 3.17370e-06 DD step 95999 vol min/aver 0.718 load imb.: force 6.5% pme mesh/force 0.846 Step Time 96000 192.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.77766e+03 2.28852e+04 1.48539e+04 2.32686e+02 2.46518e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91465e+04 1.03197e+03 -2.69784e+05 9.53551e+02 -1.54437e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55354e+04 -9.89016e+04 -9.75733e+04 3.09703e+02 5.34250e+02 Constr. rmsd 3.25442e-06 DD step 96999 vol min/aver 0.745 load imb.: force 7.0% pme mesh/force 0.866 Step Time 97000 194.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.08794e+03 2.29368e+04 1.47504e+04 2.26688e+02 2.43885e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90917e+04 8.24050e+02 -2.69903e+05 9.47637e+02 -1.54599e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54252e+04 -9.91739e+04 -9.75894e+04 3.09089e+02 -2.54933e+02 Constr. rmsd 3.31153e-06 DD step 97999 vol min/aver 0.779 load imb.: force 7.5% pme mesh/force 0.871 Step Time 98000 196.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.00291e+03 2.27049e+04 1.48271e+04 2.01932e+02 2.56712e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90047e+04 8.23098e+02 -2.69762e+05 9.44415e+02 -1.54685e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55048e+04 -9.91806e+04 -9.75714e+04 3.09533e+02 2.47067e+02 Constr. rmsd 3.20161e-06 DD step 98999 vol min/aver 0.779 load imb.: force 6.5% pme mesh/force 0.865 Step Time 99000 198.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.02578e+03 2.27036e+04 1.48453e+04 2.10771e+02 2.59701e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90247e+04 4.93793e+02 -2.69168e+05 9.66184e+02 -1.54301e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51499e+04 -9.91509e+04 -9.75593e+04 3.07553e+02 -2.72840e+01 Constr. rmsd 3.22535e-06 DD step 99999 vol min/aver 0.765 load imb.: force 9.5% pme mesh/force 0.854 Step Time 100000 200.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.04681e+03 2.29743e+04 1.48022e+04 2.02764e+02 2.52245e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90080e+04 4.83868e+02 -2.69404e+05 9.41283e+02 -1.54422e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53508e+04 -9.90714e+04 -9.75447e+04 3.08674e+02 4.78844e+01 Constr. rmsd 3.19384e-06 DD step 100999 vol min/aver 0.736 load imb.: force 8.5% pme mesh/force 0.869 Step Time 101000 202.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.01655e+03 2.34558e+04 1.47499e+04 1.89348e+02 2.44645e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.85895e+04 -1.15740e+02 -2.68412e+05 9.37941e+02 -1.54143e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50681e+04 -9.90745e+04 -9.75018e+04 3.07098e+02 -3.17794e+02 Constr. rmsd 3.18916e-06 DD step 101999 vol min/aver 0.761 load imb.: force 8.3% pme mesh/force 0.849 Step Time 102000 204.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.78483e+03 2.29863e+04 1.48262e+04 2.04626e+02 2.54995e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.86729e+04 7.87974e+01 -2.68736e+05 9.59428e+02 -1.54673e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55478e+04 -9.91252e+04 -9.75248e+04 3.09773e+02 -7.39304e+01 Constr. rmsd 3.18647e-06 DD step 102999 vol min/aver 0.770 load imb.: force 5.5% pme mesh/force 0.893 Step Time 103000 206.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.03793e+03 2.31116e+04 1.48227e+04 1.55475e+02 2.52226e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88431e+04 1.14698e+02 -2.68721e+05 9.44878e+02 -1.54169e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49998e+04 -9.91687e+04 -9.74724e+04 3.06717e+02 -3.92265e+02 Constr. rmsd 3.24039e-06 DD step 103999 vol min/aver 0.760 load imb.: force 6.3% pme mesh/force 0.845 Step Time 104000 208.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12465e+03 2.29799e+04 1.49337e+04 1.75600e+02 2.55736e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.86349e+04 6.56281e+02 -2.69447e+05 9.29946e+02 -1.54455e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53475e+04 -9.91073e+04 -9.74587e+04 3.08656e+02 -9.70245e+01 Constr. rmsd 3.33219e-06 DD step 104999 vol min/aver 0.742 load imb.: force 6.8% pme mesh/force 0.873 Step Time 105000 210.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.00635e+03 2.30816e+04 1.49238e+04 1.67844e+02 2.44988e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.87379e+04 4.77050e+02 -2.68664e+05 9.75601e+02 -1.53844e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47777e+04 -9.90659e+04 -9.74477e+04 3.05478e+02 -2.43560e+02 Constr. rmsd 3.26010e-06 DD step 105999 vol min/aver 0.777 load imb.: force 7.9% pme mesh/force 0.866 Step Time 106000 212.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.83756e+03 2.32322e+04 1.48245e+04 2.10452e+02 2.53629e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.87057e+04 5.12846e+02 -2.69102e+05 9.58086e+02 -1.54284e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52851e+04 -9.89990e+04 -9.74576e+04 3.08307e+02 1.92474e+02 Constr. rmsd 3.31459e-06 DD step 106999 vol min/aver 0.773 load imb.: force 6.8% pme mesh/force 0.852 Step Time 107000 214.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.83520e+03 2.31952e+04 1.47726e+04 1.90796e+02 2.53815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.87883e+04 1.07412e+03 -2.69765e+05 9.46192e+02 -1.54424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52793e+04 -9.91452e+04 -9.74384e+04 3.08275e+02 1.75065e+02 Constr. rmsd 3.27433e-06 DD step 107999 vol min/aver 0.774 load imb.: force 7.5% pme mesh/force 0.855 Step Time 108000 216.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.94002e+03 2.31047e+04 1.48327e+04 1.86269e+02 2.55085e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89621e+04 6.40869e+02 -2.69158e+05 9.95889e+02 -1.53945e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48703e+04 -9.90743e+04 -9.73994e+04 3.05994e+02 5.75158e+02 Constr. rmsd 3.23545e-06 DD step 108999 vol min/aver 0.747 load imb.: force 8.4% pme mesh/force 0.871 Step Time 109000 218.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.01268e+03 2.30371e+04 1.48905e+04 1.76775e+02 2.62342e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89373e+04 7.19528e+02 -2.69321e+05 1.02706e+03 -1.53897e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50302e+04 -9.88664e+04 -9.73781e+04 3.06886e+02 -1.42857e+02 Constr. rmsd 3.10796e-06 DD step 109999 vol min/aver 0.756 load imb.: force 9.3% pme mesh/force 0.846 Step Time 110000 220.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.85754e+03 2.34102e+04 1.47440e+04 2.54743e+02 2.48193e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88583e+04 7.22860e+02 -2.69430e+05 9.95691e+02 -1.54105e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52231e+04 -9.88818e+04 -9.73818e+04 3.07962e+02 -1.81556e+02 Constr. rmsd 3.10799e-06 DD step 110999 vol min/aver 0.718 load imb.: force 8.0% pme mesh/force 0.863 Step Time 111000 222.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.09514e+03 2.26691e+04 1.47728e+04 1.77068e+02 2.51867e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88009e+04 -4.74565e+01 -2.68767e+05 9.51628e+02 -1.54829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58693e+04 -9.89593e+04 -9.74123e+04 3.11565e+02 -1.84569e+02 Constr. rmsd 3.25921e-06 DD step 111999 vol min/aver 0.801 load imb.: force 7.6% pme mesh/force 0.898 Step Time 112000 224.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.08193e+03 2.30664e+04 1.49990e+04 1.54903e+02 2.64146e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90980e+04 1.12372e+02 -2.68479e+05 9.77019e+02 -1.53348e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45423e+04 -9.88056e+04 -9.73606e+04 3.04165e+02 3.09335e+02 Constr. rmsd 3.16816e-06 DD step 112999 vol min/aver 0.801 load imb.: force 5.5% pme mesh/force 0.878 Step Time 113000 226.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11159e+03 2.30914e+04 1.48493e+04 1.77473e+02 2.48345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89951e+04 6.35497e+02 -2.69085e+05 9.57177e+02 -1.53784e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49696e+04 -9.88143e+04 -9.73505e+04 3.06548e+02 2.03799e+02 Constr. rmsd 3.30024e-06 DD step 113999 vol min/aver 0.815 load imb.: force 7.3% pme mesh/force 0.874 Step Time 114000 228.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.94048e+03 2.29437e+04 1.48850e+04 1.89774e+02 2.54070e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89555e+04 3.64129e+01 -2.68978e+05 9.21929e+02 -1.54564e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56190e+04 -9.89451e+04 -9.73545e+04 3.10170e+02 -2.15463e+02 Constr. rmsd 3.18422e-06 DD step 114999 vol min/aver 0.764 load imb.: force 8.9% pme mesh/force 0.856 Step Time 115000 230.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.93574e+03 2.30634e+04 1.47814e+04 1.65548e+02 2.51461e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90232e+04 9.37324e+02 -2.69828e+05 9.83618e+02 -1.54423e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54608e+04 -9.89619e+04 -9.73527e+04 3.09288e+02 3.11480e+01 Constr. rmsd 3.34329e-06 DD step 115999 vol min/aver 0.775 load imb.: force 6.1% pme mesh/force 0.880 Step Time 116000 232.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.85131e+03 2.35065e+04 1.46305e+04 1.65773e+02 2.41664e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88120e+04 7.80211e+02 -2.68949e+05 9.17990e+02 -1.53868e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49781e+04 -9.88901e+04 -9.73268e+04 3.06596e+02 1.28174e-02 Constr. rmsd 3.17438e-06 DD step 116999 vol min/aver 0.785 load imb.: force 7.3% pme mesh/force 0.856 Step Time 117000 234.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.88780e+03 2.30719e+04 1.46793e+04 1.95971e+02 2.47371e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91836e+04 9.73792e+02 -2.69205e+05 9.27179e+02 -1.53812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49873e+04 -9.88242e+04 -9.73091e+04 3.06647e+02 1.91190e+02 Constr. rmsd 3.32951e-06 DD step 117999 vol min/aver 0.745 load imb.: force 6.8% pme mesh/force 0.891 Step Time 118000 236.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.79696e+03 2.33718e+04 1.49019e+04 1.83413e+02 2.45726e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91159e+04 3.02960e+02 -2.68834e+05 9.54233e+02 -1.53750e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48035e+04 -9.89465e+04 -9.72786e+04 3.05622e+02 1.64932e+02 Constr. rmsd 3.22375e-06 DD step 118999 vol min/aver 0.783 load imb.: force 5.4% pme mesh/force 0.866 Step Time 119000 238.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.94029e+03 2.31552e+04 1.46895e+04 2.04712e+02 2.42584e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.87898e+04 6.21377e+02 -2.69321e+05 9.82036e+02 -1.54513e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53820e+04 -9.91307e+04 -9.73078e+04 3.08848e+02 -7.09514e+00 Constr. rmsd 3.15916e-06 DD step 119999 vol min/aver 0.793 load imb.: force 8.7% pme mesh/force 0.882 Step Time 120000 240.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.10299e+03 2.32774e+04 1.49256e+04 1.65369e+02 2.49613e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88341e+04 5.94945e+02 -2.69266e+05 1.00890e+03 -1.53860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47728e+04 -9.90874e+04 -9.72659e+04 3.05450e+02 -1.37163e+02 Constr. rmsd 3.14187e-06 DD step 120999 vol min/aver 0.797 load imb.: force 5.6% pme mesh/force 0.860 Step Time 121000 242.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.98725e+03 2.28714e+04 1.48541e+04 2.03798e+02 2.55267e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89811e+04 3.84790e+02 -2.68847e+05 9.52961e+02 -1.54058e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51142e+04 -9.89443e+04 -9.72876e+04 3.07355e+02 7.77091e+01 Constr. rmsd 3.25682e-06 DD step 121999 vol min/aver 0.772 load imb.: force 7.5% pme mesh/force 0.851 Step Time 122000 244.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.99523e+03 2.32578e+04 1.45882e+04 1.96628e+02 2.50780e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89438e+04 1.06646e+03 -2.69468e+05 9.44141e+02 -1.53968e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51693e+04 -9.87989e+04 -9.72352e+04 3.07662e+02 -6.26503e+01 Constr. rmsd 3.21238e-06 DD step 122999 vol min/aver 0.771 load imb.: force 7.7% pme mesh/force 0.871 Step Time 123000 246.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.86338e+03 2.33660e+04 1.46876e+04 1.80435e+02 2.50626e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88376e+04 1.37439e+03 -2.69546e+05 9.17984e+02 -1.53812e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51113e+04 -9.87010e+04 -9.72202e+04 3.07338e+02 -1.24967e+02 Constr. rmsd 3.18025e-06 DD step 123999 vol min/aver 0.756 load imb.: force 6.9% pme mesh/force 0.866 Step Time 124000 248.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.96649e+03 2.32231e+04 1.50175e+04 2.17415e+02 2.68086e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88442e+04 8.78338e+02 -2.69380e+05 9.42355e+02 -1.53610e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48626e+04 -9.87476e+04 -9.71993e+04 3.05952e+02 6.12318e+02 Constr. rmsd 3.26032e-06 DD step 124999 vol min/aver 0.778 load imb.: force 6.3% pme mesh/force 0.864 Step Time 125000 250.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.01220e+03 2.33005e+04 1.47879e+04 1.81105e+02 2.56025e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.87256e+04 -3.31768e+02 -2.67889e+05 8.99982e+02 -1.53753e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49776e+04 -9.87753e+04 -9.72086e+04 3.06593e+02 -3.52442e+02 Constr. rmsd 3.29637e-06 DD step 125999 vol min/aver 0.786 load imb.: force 6.4% pme mesh/force 0.869 Step Time 126000 252.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.10659e+03 2.31127e+04 1.48551e+04 2.49189e+02 2.55560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90238e+04 9.79696e+02 -2.70096e+05 1.02151e+03 -1.54192e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52762e+04 -9.89158e+04 -9.71946e+04 3.08258e+02 -3.25413e+01 Constr. rmsd 3.32526e-06 DD step 126999 vol min/aver 0.811 load imb.: force 6.4% pme mesh/force 0.859 Step Time 127000 254.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.86366e+03 2.31104e+04 1.47299e+04 2.04378e+02 2.52876e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89127e+04 6.31611e+02 -2.69703e+05 9.24233e+02 -1.54798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58533e+04 -9.89444e+04 -9.72039e+04 3.11476e+02 3.13561e+02 Constr. rmsd 3.20511e-06 DD step 127999 vol min/aver 0.795 load imb.: force 8.2% pme mesh/force 0.860 Step Time 128000 256.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.80924e+03 2.29748e+04 1.49295e+04 1.93562e+02 2.59388e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89689e+04 2.48814e+02 -2.68965e+05 9.49404e+02 -1.54297e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54457e+04 -9.88516e+04 -9.71767e+04 3.09203e+02 4.85195e+02 Constr. rmsd 3.03828e-06 DD step 128999 vol min/aver 0.796 load imb.: force 6.7% pme mesh/force 0.859 Step Time 129000 258.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.88702e+03 2.29227e+04 1.47587e+04 1.85415e+02 2.53844e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89694e+04 6.35761e+01 -2.68922e+05 9.46439e+02 -1.54650e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56812e+04 -9.89692e+04 -9.72088e+04 3.10517e+02 -4.48950e+02 Constr. rmsd 3.31279e-06 DD step 129999 vol min/aver 0.791 load imb.: force 5.6% pme mesh/force 0.867 Step Time 130000 260.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.07663e+03 2.27880e+04 1.47348e+04 1.97097e+02 2.67763e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93567e+04 8.45991e+01 -2.69262e+05 9.04081e+02 -1.54443e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54477e+04 -9.89952e+04 -9.71576e+04 3.09215e+02 -8.83372e+01 Constr. rmsd 3.26670e-06 DD step 130999 vol min/aver 0.815 load imb.: force 7.1% pme mesh/force 0.856 Step Time 131000 262.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.04160e+03 2.32614e+04 1.48414e+04 1.80414e+02 2.51845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.87973e+04 8.20078e+02 -2.69609e+05 9.71747e+02 -1.54176e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51075e+04 -9.90689e+04 -9.71460e+04 3.07317e+02 1.90840e+02 Constr. rmsd 3.25201e-06 DD step 131999 vol min/aver 0.823 load imb.: force 6.4% pme mesh/force 0.870 Step Time 132000 264.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.09324e+03 2.32079e+04 1.47630e+04 1.92255e+02 2.48748e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89374e+04 5.20809e+02 -2.69354e+05 9.38588e+02 -1.54213e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51804e+04 -9.90325e+04 -9.71500e+04 3.07724e+02 2.34354e+02 Constr. rmsd 3.32831e-06 DD step 132999 vol min/aver 0.782 load imb.: force 8.4% pme mesh/force 0.840 Step Time 133000 266.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.15897e+03 2.32881e+04 1.47517e+04 2.13613e+02 2.57314e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90605e+04 6.59762e+02 -2.69673e+05 9.45703e+02 -1.54021e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50061e+04 -9.90151e+04 -9.71357e+04 3.06752e+02 -1.95458e+02 Constr. rmsd 3.19860e-06 DD step 133999 vol min/aver 0.798 load imb.: force 5.7% pme mesh/force 0.879 Step Time 134000 268.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.98856e+03 2.30346e+04 1.49496e+04 2.13023e+02 2.58418e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89997e+04 6.08618e+02 -2.69201e+05 9.23788e+02 -1.53898e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49628e+04 -9.89357e+04 -9.71528e+04 3.06510e+02 4.11878e+02 Constr. rmsd 3.29379e-06 DD step 134999 vol min/aver 0.794 load imb.: force 5.6% pme mesh/force 0.866 Step Time 135000 270.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.01937e+03 2.33088e+04 1.46530e+04 1.81902e+02 2.60077e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89313e+04 8.48184e+02 -2.70020e+05 9.05658e+02 -1.54571e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56120e+04 -9.89585e+04 -9.71283e+04 3.10131e+02 6.34697e+01 Constr. rmsd 3.11598e-06 DD step 135999 vol min/aver 0.764 load imb.: force 8.5% pme mesh/force 0.874 Step Time 136000 272.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.95455e+03 2.30050e+04 1.48861e+04 1.88863e+02 2.55408e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88971e+04 1.47545e+02 -2.68407e+05 8.92600e+02 -1.53881e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48891e+04 -9.89917e+04 -9.71394e+04 3.06099e+02 3.10335e+02 Constr. rmsd 3.21943e-06 DD step 136999 vol min/aver 0.843 load imb.: force 8.7% pme mesh/force 0.851 Step Time 137000 274.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.89950e+03 2.28573e+04 1.49140e+04 2.03757e+02 2.52942e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88791e+04 1.15448e+03 -2.70147e+05 9.37580e+02 -1.54772e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56313e+04 -9.91406e+04 -9.71381e+04 3.10238e+02 1.37332e+02 Constr. rmsd 3.33247e-06 DD step 137999 vol min/aver 0.815 load imb.: force 6.0% pme mesh/force 0.866 Step Time 138000 276.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.04042e+03 2.30265e+04 1.48559e+04 2.29101e+02 2.39411e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88589e+04 5.65515e+02 -2.69507e+05 9.55396e+02 -1.54582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54775e+04 -9.91041e+04 -9.71365e+04 3.09380e+02 -1.90856e+02 Constr. rmsd 3.24996e-06 DD step 138999 vol min/aver 0.791 load imb.: force 7.0% pme mesh/force 0.865 Step Time 139000 278.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.09898e+03 2.28077e+04 1.47919e+04 1.93865e+02 2.55823e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90842e+04 -8.57144e+01 -2.68797e+05 8.94941e+02 -1.54453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53641e+04 -9.90886e+04 -9.71104e+04 3.08748e+02 -1.35532e+02 Constr. rmsd 3.27989e-06 DD step 139999 vol min/aver 0.791 load imb.: force 8.7% pme mesh/force 0.856 Step Time 140000 280.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.05158e+03 2.29627e+04 1.47879e+04 2.30545e+02 2.52695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90083e+04 1.01105e+03 -2.70005e+05 9.40122e+02 -1.54486e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52546e+04 -9.92317e+04 -9.70957e+04 3.08138e+02 2.60642e+02 Constr. rmsd 3.31742e-06 DD step 140999 vol min/aver 0.848 load imb.: force 8.0% pme mesh/force 0.875 Step Time 141000 282.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.00005e+03 2.29260e+04 1.48345e+04 1.93239e+02 2.52038e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89704e+04 6.60927e+02 -2.69765e+05 9.10856e+02 -1.54748e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54562e+04 -9.92920e+04 -9.70604e+04 3.09262e+02 -1.75571e+02 Constr. rmsd 3.21033e-06 DD step 141999 vol min/aver 0.788 load imb.: force 7.5% pme mesh/force 0.863 Step Time 142000 284.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.88087e+03 2.30044e+04 1.47721e+04 2.04681e+02 2.49832e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88622e+04 5.50631e+02 -2.69431e+05 9.56836e+02 -1.54701e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54554e+04 -9.92460e+04 -9.70787e+04 3.09257e+02 -3.91083e+01 Constr. rmsd 3.26988e-06 DD step 142999 vol min/aver 0.762 load imb.: force 5.8% pme mesh/force 0.890 Step Time 143000 286.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.08029e+03 2.30578e+04 1.48212e+04 1.88171e+02 2.48320e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89798e+04 6.43255e+02 -2.69875e+05 9.42308e+02 -1.54679e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54699e+04 -9.92089e+04 -9.70269e+04 3.09338e+02 -1.32996e+02 Constr. rmsd 3.21826e-06 DD step 143999 vol min/aver 0.774 load imb.: force 9.0% pme mesh/force 0.911 Step Time 144000 288.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.84149e+03 2.30640e+04 1.47409e+04 2.35340e+02 2.46678e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91984e+04 1.04229e+03 -2.70271e+05 9.47562e+02 -1.54734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54612e+04 -9.92733e+04 -9.70394e+04 3.09289e+02 2.11171e+02 Constr. rmsd 3.22235e-06 DD step 144999 vol min/aver 0.716 load imb.: force 6.4% pme mesh/force 0.866 Step Time 145000 290.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.02220e+03 2.30158e+04 1.46804e+04 2.27222e+02 2.47842e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89233e+04 2.39764e+02 -2.69306e+05 9.36707e+02 -1.54782e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54503e+04 -9.93315e+04 -9.70397e+04 3.09229e+02 -1.20659e+02 Constr. rmsd 3.36482e-06 DD step 145999 vol min/aver 0.793 load imb.: force 8.1% pme mesh/force 0.858 Step Time 146000 292.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.97912e+03 2.31720e+04 1.48065e+04 2.16954e+02 2.56158e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90161e+04 9.99561e+02 -2.70426e+05 9.55928e+02 -1.54719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53328e+04 -9.93858e+04 -9.70056e+04 3.08573e+02 1.04733e+02 Constr. rmsd 3.14981e-06 DD step 146999 vol min/aver 0.744 load imb.: force 7.3% pme mesh/force 0.848 Step Time 147000 294.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.94799e+03 2.32127e+04 1.46482e+04 1.89651e+02 2.51081e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89804e+04 8.15350e+02 -2.70126e+05 8.70708e+02 -1.54950e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54797e+04 -9.94703e+04 -9.69914e+04 3.09393e+02 1.33178e+02 Constr. rmsd 3.18326e-06 DD step 147999 vol min/aver 0.802 load imb.: force 7.7% pme mesh/force 0.861 Step Time 148000 296.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.78996e+03 2.32698e+04 1.47849e+04 2.28584e+02 2.50560e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90195e+04 2.30740e+02 -2.69536e+05 9.33795e+02 -1.54774e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53073e+04 -9.94663e+04 -9.69774e+04 3.08431e+02 -3.27421e+02 Constr. rmsd 3.44376e-06 DD step 148999 vol min/aver 0.775 load imb.: force 7.2% pme mesh/force 0.888 Step Time 149000 298.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.02698e+03 2.30200e+04 1.47325e+04 1.70961e+02 2.52765e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92280e+04 4.67622e+02 -2.69679e+05 9.62646e+02 -1.54542e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50102e+04 -9.95322e+04 -9.69561e+04 3.06775e+02 3.73810e+02 Constr. rmsd 3.27383e-06 DD step 149999 vol min/aver 0.778 load imb.: force 7.4% pme mesh/force 0.859 Step Time 150000 300.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.93143e+03 2.31815e+04 1.47856e+04 1.69781e+02 2.48336e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92148e+04 3.17448e+02 -2.69801e+05 9.49201e+02 -1.54768e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53095e+04 -9.94583e+04 -9.69379e+04 3.08444e+02 1.70611e+02 Constr. rmsd 3.30962e-06 DD step 150999 vol min/aver 0.766 load imb.: force 7.3% pme mesh/force 0.858 Step Time 151000 302.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.00265e+03 2.33325e+04 1.47395e+04 1.85370e+02 2.51864e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89821e+04 9.19541e+02 -2.70001e+05 9.45094e+02 -1.54376e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50860e+04 -9.92897e+04 -9.69158e+04 3.07197e+02 5.74132e+02 Constr. rmsd 3.15286e-06 DD step 151999 vol min/aver 0.750 load imb.: force 7.2% pme mesh/force 0.865 Step Time 152000 304.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.94392e+03 2.32161e+04 1.47114e+04 1.89419e+02 2.58138e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91559e+04 7.47432e+02 -2.69913e+05 9.30747e+02 -1.54436e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52369e+04 -9.91995e+04 -9.69236e+04 3.08039e+02 3.44401e+02 Constr. rmsd 3.10144e-06 DD step 152999 vol min/aver 0.758 load imb.: force 8.1% pme mesh/force 0.875 Step Time 153000 306.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.06026e+03 2.28525e+04 1.46919e+04 1.91655e+02 2.53791e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91770e+04 8.19049e+02 -2.69852e+05 9.90972e+02 -1.54531e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53471e+04 -9.91838e+04 -9.68955e+04 3.08653e+02 2.84634e+02 Constr. rmsd 3.11920e-06 DD step 153999 vol min/aver 0.781 load imb.: force 9.3% pme mesh/force 0.874 Step Time 154000 308.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.99649e+03 2.29534e+04 1.47624e+04 2.30308e+02 2.43534e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.87655e+04 8.35546e+02 -2.69608e+05 9.40275e+02 -1.54689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55061e+04 -9.91829e+04 -9.69063e+04 3.09540e+02 8.50277e+01 Constr. rmsd 3.22478e-06 DD step 154999 vol min/aver 0.768 load imb.: force 8.9% pme mesh/force 0.857 Step Time 155000 310.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.06371e+03 2.32294e+04 1.46139e+04 1.76922e+02 2.51407e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89304e+04 -8.49810e+01 -2.68674e+05 9.57311e+02 -1.54274e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51050e+04 -9.91686e+04 -9.68767e+04 3.07303e+02 1.45469e+02 Constr. rmsd 3.09631e-06 DD step 155999 vol min/aver 0.771 load imb.: force 5.9% pme mesh/force 0.872 Step Time 156000 312.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.95864e+03 2.31426e+04 1.47695e+04 1.68051e+02 2.50224e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89181e+04 9.45562e+02 -2.69870e+05 9.27472e+02 -1.54538e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53387e+04 -9.91995e+04 -9.68688e+04 3.08606e+02 5.94114e+02 Constr. rmsd 3.18846e-06 DD step 156999 vol min/aver 0.740 load imb.: force 7.5% pme mesh/force 1.074 Step Time 157000 314.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.97753e+03 2.30720e+04 1.47678e+04 1.74473e+02 2.50698e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88257e+04 -6.25364e+01 -2.68767e+05 9.97208e+02 -1.54508e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53814e+04 -9.91267e+04 -9.68676e+04 3.08845e+02 -5.04713e+02 Constr. rmsd 3.25572e-06 DD step 157999 vol min/aver 0.766 load imb.: force 6.8% pme mesh/force 0.841 Step Time 158000 316.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.85971e+03 2.31192e+04 1.47820e+04 1.93829e+02 2.47044e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.86673e+04 -2.29715e+02 -2.68464e+05 8.79074e+02 -1.54722e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54589e+04 -9.92628e+04 -9.68590e+04 3.09277e+02 -3.44133e+02 Constr. rmsd 3.29989e-06 DD step 158999 vol min/aver 0.730 load imb.: force 6.5% pme mesh/force 0.859 Step Time 159000 318.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.85438e+03 2.29569e+04 1.48280e+04 2.43931e+02 2.56703e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88315e+04 4.32495e+02 -2.69374e+05 9.40346e+02 -1.54719e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52733e+04 -9.94457e+04 -9.68621e+04 3.08242e+02 1.11319e+02 Constr. rmsd 3.20638e-06 DD step 159999 vol min/aver 0.795 load imb.: force 7.4% pme mesh/force 0.865 Step Time 160000 320.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.90526e+03 2.30123e+04 1.49989e+04 2.07251e+02 2.41504e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.87047e+04 2.91880e+02 -2.68638e+05 8.95381e+02 -1.54208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49235e+04 -9.92840e+04 -9.68361e+04 3.06291e+02 -3.34430e+01 Constr. rmsd 3.36733e-06 DD step 160999 vol min/aver 0.714 load imb.: force 8.3% pme mesh/force 0.865 Step Time 161000 322.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12791e+03 2.28371e+04 1.47968e+04 2.16754e+02 2.53219e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89256e+04 4.81339e+02 -2.69517e+05 9.07498e+02 -1.54692e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55104e+04 -9.91811e+04 -9.68493e+04 3.09564e+02 -7.83104e+01 Constr. rmsd 3.13535e-06 DD step 161999 vol min/aver 0.809 load imb.: force 7.2% pme mesh/force 0.849 Step Time 162000 324.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.96398e+03 2.29191e+04 1.47007e+04 2.13559e+02 2.50845e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88134e+04 3.48518e+02 -2.69830e+05 9.58172e+02 -1.55404e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.61169e+04 -9.92869e+04 -9.68221e+04 3.12946e+02 -2.38245e+02 Constr. rmsd 3.21017e-06 DD step 162999 vol min/aver 0.787 load imb.: force 7.9% pme mesh/force 0.854 Step Time 163000 326.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.92778e+03 2.28527e+04 1.48568e+04 1.72918e+02 2.61469e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89314e+04 4.78647e+02 -2.69014e+05 9.00898e+02 -1.54278e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49324e+04 -9.93453e+04 -9.67958e+04 3.06341e+02 2.14629e+02 Constr. rmsd 3.39410e-06 DD step 163999 vol min/aver 0.758 load imb.: force 7.5% pme mesh/force 0.848 Step Time 164000 328.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.94090e+03 2.29533e+04 1.48280e+04 1.70515e+02 2.54348e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90269e+04 4.59999e+02 -2.69529e+05 9.52780e+02 -1.54653e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53142e+04 -9.93390e+04 -9.67876e+04 3.08470e+02 2.80067e+01 Constr. rmsd 3.32161e-06 DD step 164999 vol min/aver 0.731 load imb.: force 7.2% pme mesh/force 0.854 Step Time 165000 330.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.87183e+03 2.29397e+04 1.48427e+04 2.09692e+02 2.59815e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89740e+04 -2.40479e+02 -2.68478e+05 9.42017e+02 -1.54341e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49793e+04 -9.93615e+04 -9.67909e+04 3.06602e+02 5.79849e+00 Constr. rmsd 3.17805e-06 DD step 165999 vol min/aver 0.755 load imb.: force 8.0% pme mesh/force 0.861 Step Time 166000 332.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.92610e+03 2.27508e+04 1.50453e+04 1.88893e+02 2.58376e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89875e+04 6.11599e+02 -2.69437e+05 9.57340e+02 -1.54385e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51341e+04 -9.92513e+04 -9.67797e+04 3.07466e+02 -1.05058e+02 Constr. rmsd 3.16086e-06 DD step 166999 vol min/aver 0.757 load imb.: force 7.2% pme mesh/force 0.856 Step Time 167000 334.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.87509e+03 2.32145e+04 1.48581e+04 1.73989e+02 2.53958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90029e+04 9.03277e+02 -2.69492e+05 9.44619e+02 -1.53980e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48260e+04 -9.91535e+04 -9.67418e+04 3.05747e+02 7.04959e+02 Constr. rmsd 3.15473e-06 DD step 167999 vol min/aver 0.781 load imb.: force 6.9% pme mesh/force 0.850 Step Time 168000 336.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.04227e+03 2.27214e+04 1.48899e+04 1.81450e+02 2.47456e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90500e+04 2.17675e+02 -2.69139e+05 9.72456e+02 -1.54589e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53970e+04 -9.91919e+04 -9.67736e+04 3.08932e+02 -1.01038e+02 Constr. rmsd 3.37976e-06 DD step 168999 vol min/aver 0.732 load imb.: force 8.0% pme mesh/force 0.836 Step Time 169000 338.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.94134e+03 2.26560e+04 1.48820e+04 1.66889e+02 2.49674e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90672e+04 -2.73712e+02 -2.68151e+05 9.54340e+02 -1.54261e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51444e+04 -9.91163e+04 -9.67390e+04 3.07523e+02 -2.40526e+02 Constr. rmsd 3.42565e-06 DD step 169999 vol min/aver 0.727 load imb.: force 7.8% pme mesh/force 0.860 Step Time 170000 340.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.84190e+03 2.27773e+04 1.48647e+04 1.64774e+02 2.57532e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93067e+04 -2.19706e+01 -2.68805e+05 9.50660e+02 -1.54345e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53406e+04 -9.90048e+04 -9.67375e+04 3.08617e+02 -3.22556e+02 Constr. rmsd 3.17348e-06 DD step 170999 vol min/aver 0.711 load imb.: force 6.3% pme mesh/force 0.904 Step Time 171000 342.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.97535e+03 2.27106e+04 1.48206e+04 1.81786e+02 2.45423e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89844e+04 -2.82342e+02 -2.68478e+05 9.43831e+02 -1.54689e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54867e+04 -9.92024e+04 -9.67276e+04 3.09432e+02 -9.43597e+01 Constr. rmsd 3.11661e-06 DD step 171999 vol min/aver 0.779 load imb.: force 8.5% pme mesh/force 0.863 Step Time 172000 344.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.08297e+03 2.32567e+04 1.46865e+04 2.01154e+02 2.52606e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89668e+04 2.30117e+02 -2.68975e+05 9.24545e+02 -1.54100e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49476e+04 -9.91525e+04 -9.66655e+04 3.06425e+02 2.78548e+02 Constr. rmsd 3.25345e-06 DD step 172999 vol min/aver 0.774 load imb.: force 7.2% pme mesh/force 0.861 Step Time 173000 346.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.88965e+03 2.31076e+04 1.45716e+04 2.11658e+02 2.52930e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92251e+04 1.05741e+03 -2.70058e+05 9.21114e+02 -1.54545e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52507e+04 -9.92939e+04 -9.66593e+04 3.08116e+02 2.99783e+02 Constr. rmsd 3.18582e-06 DD step 173999 vol min/aver 0.791 load imb.: force 7.1% pme mesh/force 0.862 Step Time 174000 348.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.06103e+03 2.30523e+04 1.48647e+04 2.12674e+02 2.53681e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89204e+04 2.14719e+02 -2.69145e+05 9.28633e+02 -1.54353e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50338e+04 -9.93196e+04 -9.66808e+04 3.06906e+02 2.58957e+02 Constr. rmsd 3.16777e-06 DD step 174999 vol min/aver 0.753 load imb.: force 8.5% pme mesh/force 0.867 Step Time 175000 350.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.95208e+03 2.31374e+04 1.47218e+04 1.71488e+02 2.46800e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90151e+04 4.19870e+02 -2.69214e+05 9.81938e+02 -1.54346e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49706e+04 -9.93757e+04 -9.66551e+04 3.06554e+02 8.58500e+01 Constr. rmsd 3.23116e-06 DD step 175999 vol min/aver 0.766 load imb.: force 8.7% pme mesh/force 0.867 Step Time 176000 352.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.98108e+03 2.29689e+04 1.47131e+04 2.56508e+02 2.49284e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90694e+04 7.46346e+02 -2.70218e+05 1.00589e+03 -1.54984e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54217e+04 -9.95618e+04 -9.66416e+04 3.09069e+02 -5.32885e+02 Constr. rmsd 3.14088e-06 DD step 176999 vol min/aver 0.756 load imb.: force 6.2% pme mesh/force 0.864 Step Time 177000 354.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.00160e+03 2.25447e+04 1.47273e+04 2.19800e+02 2.55205e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90895e+04 1.15201e+02 -2.69276e+05 9.83185e+02 -1.55043e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55230e+04 -9.95197e+04 -9.66823e+04 3.09634e+02 9.70424e+01 Constr. rmsd 3.31804e-06 DD step 177999 vol min/aver 0.796 load imb.: force 6.6% pme mesh/force 0.864 Step Time 178000 356.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.03740e+03 2.29350e+04 1.47947e+04 2.10088e+02 2.56982e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90219e+04 -2.43940e+01 -2.69168e+05 9.59314e+02 -1.54664e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52838e+04 -9.93805e+04 -9.66146e+04 3.08300e+02 -1.22077e+01 Constr. rmsd 3.26107e-06 DD step 178999 vol min/aver 0.730 load imb.: force 7.3% pme mesh/force 0.853 Step Time 179000 358.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.04998e+03 2.28595e+04 1.46720e+04 2.03795e+02 2.55711e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93610e+04 -2.37214e+02 -2.69237e+05 9.52969e+02 -1.54818e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54007e+04 -9.94175e+04 -9.66374e+04 3.08952e+02 -1.15823e+02 Constr. rmsd 3.20560e-06 DD step 179999 vol min/aver 0.751 load imb.: force 6.5% pme mesh/force 0.869 Step Time 180000 360.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.93652e+03 2.28073e+04 1.48243e+04 1.84226e+02 2.59749e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92996e+04 4.94082e+02 -2.69609e+05 9.28177e+02 -1.54537e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50256e+04 -9.95114e+04 -9.66054e+04 3.06860e+02 2.72028e+01 Constr. rmsd 3.14882e-06 DD step 180999 vol min/aver 0.743 load imb.: force 6.6% pme mesh/force 0.866 Step Time 181000 362.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.98831e+03 2.31197e+04 1.49061e+04 1.76522e+02 2.59938e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88556e+04 3.62247e+02 -2.69859e+05 9.55978e+02 -1.54896e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53424e+04 -9.95532e+04 -9.65982e+04 3.08627e+02 2.06167e+02 Constr. rmsd 3.35534e-06 DD step 181999 vol min/aver 0.793 load imb.: force 6.5% pme mesh/force 0.861 Step Time 182000 364.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.94145e+03 2.29102e+04 1.48598e+04 1.96297e+02 2.53031e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90744e+04 -4.60649e+02 -2.68567e+05 9.42720e+02 -1.54572e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50322e+04 -9.95402e+04 -9.66159e+04 3.06897e+02 4.12585e+01 Constr. rmsd 3.21307e-06 DD step 182999 vol min/aver 0.801 load imb.: force 9.7% pme mesh/force 0.875 Step Time 183000 366.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.95775e+03 2.29299e+04 1.49281e+04 2.19567e+02 2.50370e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90764e+04 2.23488e+02 -2.69465e+05 9.86255e+02 -1.54640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52016e+04 -9.94384e+04 -9.66077e+04 3.07842e+02 2.60143e+02 Constr. rmsd 3.15932e-06 DD step 183999 vol min/aver 0.788 load imb.: force 6.5% pme mesh/force 0.843 Step Time 184000 368.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.95715e+03 2.34192e+04 1.48951e+04 2.06864e+02 2.43945e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88544e+04 7.50506e+02 -2.70158e+05 9.03547e+02 -1.54732e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53554e+04 -9.93763e+04 -9.65550e+04 3.08700e+02 -4.82471e+02 Constr. rmsd 3.22466e-06 DD step 184999 vol min/aver 0.783 load imb.: force 6.9% pme mesh/force 0.834 Step Time 185000 370.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.04017e+03 2.33774e+04 1.47480e+04 2.00216e+02 2.55471e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89349e+04 2.44632e+02 -2.68849e+05 9.20063e+02 -1.53829e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.44332e+04 -9.93955e+04 -9.65319e+04 3.03557e+02 -1.43357e+02 Constr. rmsd 3.17029e-06 DD step 185999 vol min/aver 0.781 load imb.: force 5.2% pme mesh/force 0.846 Step Time 186000 372.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.88912e+03 2.26871e+04 1.46879e+04 2.12269e+02 2.68719e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94012e+04 5.55183e+01 -2.69780e+05 9.88785e+02 -1.55171e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55694e+04 -9.96015e+04 -9.65942e+04 3.09893e+02 4.68788e+02 Constr. rmsd 3.20183e-06 DD step 186999 vol min/aver 0.731 load imb.: force 6.2% pme mesh/force 0.845 Step Time 187000 374.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.92469e+03 2.32298e+04 1.46348e+04 1.94590e+02 2.57762e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91579e+04 4.80148e+02 -2.69612e+05 9.48256e+02 -1.54464e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49883e+04 -9.94756e+04 -9.65440e+04 3.06653e+02 -1.80749e+02 Constr. rmsd 3.13146e-06 DD step 187999 vol min/aver 0.752 load imb.: force 6.2% pme mesh/force 0.876 Step Time 188000 376.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.07945e+03 2.28505e+04 1.47326e+04 1.63297e+02 2.55994e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92488e+04 3.18524e+02 -2.69780e+05 9.80641e+02 -1.54847e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53723e+04 -9.94743e+04 -9.65390e+04 3.08794e+02 -2.60393e+00 Constr. rmsd 3.40841e-06 DD step 188999 vol min/aver 0.728 load imb.: force 7.9% pme mesh/force 0.864 Step Time 189000 378.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.95687e+03 2.30109e+04 1.48748e+04 2.42559e+02 2.56239e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90030e+04 1.47336e+02 -2.68860e+05 9.50426e+02 -1.54112e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.45962e+04 -9.95157e+04 -9.65317e+04 3.04466e+02 2.74360e+02 Constr. rmsd 3.20897e-06 DD step 189999 vol min/aver 0.778 load imb.: force 7.3% pme mesh/force 0.883 Step Time 190000 380.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.94239e+03 2.31312e+04 1.48080e+04 2.21175e+02 2.58740e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91559e+04 -1.43400e+02 -2.69303e+05 9.40323e+02 -1.54660e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50958e+04 -9.95643e+04 -9.65271e+04 3.07252e+02 -3.81518e+01 Constr. rmsd 3.23732e-06 DD step 190999 vol min/aver 0.791 load imb.: force 5.1% pme mesh/force 0.869 Step Time 191000 382.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.94014e+03 2.27228e+04 1.47604e+04 1.63553e+02 2.53349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89335e+04 2.14173e+02 -2.69619e+05 9.30734e+02 -1.55420e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58311e+04 -9.95892e+04 -9.65152e+04 3.11353e+02 -1.08780e+00 Constr. rmsd 3.32323e-06 DD step 191999 vol min/aver 0.774 load imb.: force 8.3% pme mesh/force 0.864 Step Time 192000 384.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.01325e+03 2.29904e+04 1.47400e+04 1.92236e+02 2.59922e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91812e+04 3.52080e+01 -2.69308e+05 8.87428e+02 -1.54669e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50997e+04 -9.95692e+04 -9.64897e+04 3.07274e+02 -8.86856e+01 Constr. rmsd 3.47108e-06 DD step 192999 vol min/aver 0.742 load imb.: force 7.2% pme mesh/force 0.872 Step Time 193000 386.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.93101e+03 2.31927e+04 1.46545e+04 2.50161e+02 2.56349e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90668e+04 -4.31095e+01 -2.69305e+05 9.76970e+02 -1.54713e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51822e+04 -9.95306e+04 -9.64508e+04 3.07733e+02 2.73971e+02 Constr. rmsd 3.22743e-06 DD step 193999 vol min/aver 0.756 load imb.: force 7.6% pme mesh/force 0.871 Step Time 194000 388.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11258e+03 2.30221e+04 1.47578e+04 1.61501e+02 2.62102e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90771e+04 -2.26464e+01 -2.69428e+05 8.99934e+02 -1.54798e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52699e+04 -9.95286e+04 -9.64713e+04 3.08223e+02 6.21085e+01 Constr. rmsd 3.20340e-06 DD step 194999 vol min/aver 0.801 load imb.: force 7.5% pme mesh/force 0.854 Step Time 195000 390.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.04979e+03 2.32750e+04 1.46816e+04 2.35384e+02 2.54853e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89712e+04 9.96721e+02 -2.70118e+05 9.08449e+02 -1.54452e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49107e+04 -9.95408e+04 -9.64594e+04 3.06220e+02 1.68766e+01 Constr. rmsd 3.12324e-06 DD step 195999 vol min/aver 0.802 load imb.: force 6.5% pme mesh/force 0.869 Step Time 196000 392.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.97702e+03 2.28828e+04 1.47292e+04 1.82181e+02 2.61028e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92220e+04 -2.50949e+02 -2.69535e+05 9.42802e+02 -1.55240e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56852e+04 -9.95547e+04 -9.64591e+04 3.10539e+02 -1.03694e+01 Constr. rmsd 3.16436e-06 DD step 196999 vol min/aver 0.773 load imb.: force 6.1% pme mesh/force 0.851 Step Time 197000 394.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.03425e+03 2.29341e+04 1.46657e+04 2.18820e+02 2.44813e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89281e+04 -4.78205e+02 -2.69139e+05 1.02541e+03 -1.55362e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56148e+04 -9.97475e+04 -9.64408e+04 3.10146e+02 -7.08207e+02 Constr. rmsd 3.27584e-06 DD step 197999 vol min/aver 0.734 load imb.: force 5.2% pme mesh/force 0.858 Step Time 198000 396.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.12534e+03 2.27265e+04 1.46596e+04 2.00877e+02 2.54654e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88644e+04 3.22899e+02 -2.69572e+05 9.33629e+02 -1.55193e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.55299e+04 -9.96628e+04 -9.64228e+04 3.09673e+02 -3.26284e+02 Constr. rmsd 3.32014e-06 DD step 198999 vol min/aver 0.768 load imb.: force 6.5% pme mesh/force 0.849 Step Time 199000 398.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.05549e+03 2.27037e+04 1.48916e+04 1.87136e+02 2.48489e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90430e+04 3.94951e+02 -2.69301e+05 9.00574e+02 -1.54640e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50698e+04 -9.95703e+04 -9.64161e+04 3.07107e+02 8.52116e+01 Constr. rmsd 3.29289e-06 DD step 199999 vol min/aver 0.733 load imb.: force 9.6% pme mesh/force 0.867 Step Time 200000 400.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.16479e+03 2.27215e+04 1.47288e+04 2.77447e+02 2.53289e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.94316e+04 7.51034e+02 -2.70284e+05 9.42564e+02 -1.54734e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52830e+04 -9.94506e+04 -9.64163e+04 3.08296e+02 2.45744e+01 Constr. rmsd 3.26428e-06 DD step 200999 vol min/aver 0.775 load imb.: force 7.1% pme mesh/force 0.854 Step Time 201000 402.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.08540e+03 2.29691e+04 1.47918e+04 2.11323e+02 2.55262e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91523e+04 5.34250e+02 -2.69972e+05 1.00891e+03 -1.54667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53336e+04 -9.93332e+04 -9.63954e+04 3.08578e+02 -1.80296e+01 Constr. rmsd 3.11846e-06 DD step 201999 vol min/aver 0.745 load imb.: force 9.6% pme mesh/force 0.841 Step Time 202000 404.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.17641e+03 2.33540e+04 1.46825e+04 1.81058e+02 2.50329e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90965e+04 3.49811e+02 -2.69620e+05 9.53460e+02 -1.54323e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49483e+04 -9.93745e+04 -9.63532e+04 3.06429e+02 1.29586e+02 Constr. rmsd 3.18810e-06 DD step 202999 vol min/aver 0.766 load imb.: force 8.1% pme mesh/force 0.856 Step Time 203000 406.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.07145e+03 2.28403e+04 1.46967e+04 2.16035e+02 2.54567e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92639e+04 -4.57796e+02 -2.69010e+05 9.73197e+02 -1.54860e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54733e+04 -9.93867e+04 -9.63831e+04 3.09357e+02 -6.43150e+02 Constr. rmsd 3.34232e-06 DD step 203999 vol min/aver 0.782 load imb.: force 8.2% pme mesh/force 0.877 Step Time 204000 408.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.99072e+03 2.32160e+04 1.47525e+04 2.06345e+02 2.51361e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90722e+04 6.60914e+02 -2.69853e+05 9.58760e+02 -1.54481e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51184e+04 -9.93631e+04 -9.63619e+04 3.07378e+02 2.57291e+02 Constr. rmsd 3.01965e-06 DD step 204999 vol min/aver 0.753 load imb.: force 6.0% pme mesh/force 0.852 Step Time 205000 410.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.00935e+03 2.27748e+04 1.44962e+04 2.18183e+02 2.59881e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93246e+04 1.14277e+03 -2.70221e+05 1.02014e+03 -1.54636e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52546e+04 -9.93812e+04 -9.63707e+04 3.08137e+02 3.58665e+02 Constr. rmsd 3.15538e-06 DD step 205999 vol min/aver 0.709 load imb.: force 7.3% pme mesh/force 0.872 Step Time 206000 412.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.95108e+03 2.33839e+04 1.47174e+04 2.39129e+02 2.50639e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91357e+04 6.75060e+02 -2.69755e+05 9.26197e+02 -1.54220e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47268e+04 -9.94935e+04 -9.63386e+04 3.05194e+02 3.31357e+02 Constr. rmsd 3.21244e-06 DD step 206999 vol min/aver 0.772 load imb.: force 6.5% pme mesh/force 0.873 Step Time 207000 414.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.04854e+03 2.32258e+04 1.48156e+04 2.13229e+02 2.60817e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90224e+04 5.51889e+02 -2.69497e+05 1.00284e+03 -1.54009e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47346e+04 -9.92742e+04 -9.63216e+04 3.05238e+02 -5.96156e+01 Constr. rmsd 3.19166e-06 DD step 207999 vol min/aver 0.792 load imb.: force 9.0% pme mesh/force 0.857 Step Time 208000 416.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.87593e+03 2.33548e+04 1.46243e+04 1.95810e+02 2.50515e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89743e+04 7.11880e+01 -2.69073e+05 9.48589e+02 -1.54523e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52186e+04 -9.93044e+04 -9.63206e+04 3.07937e+02 6.51901e+01 Constr. rmsd 3.23163e-06 DD step 208999 vol min/aver 0.791 load imb.: force 9.0% pme mesh/force 0.850 Step Time 209000 418.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.87098e+03 2.34517e+04 1.47268e+04 2.68319e+02 2.56294e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90730e+04 5.14752e+02 -2.69749e+05 9.16215e+02 -1.54364e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50221e+04 -9.93422e+04 -9.63212e+04 3.06841e+02 2.21703e+02 Constr. rmsd 3.44014e-06 DD step 209999 vol min/aver 0.746 load imb.: force 7.9% pme mesh/force 0.863 Step Time 210000 420.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.98548e+03 2.28890e+04 1.47451e+04 2.11742e+02 2.54141e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90466e+04 -2.40331e+02 -2.68596e+05 9.06692e+02 -1.54510e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51769e+04 -9.93335e+04 -9.63302e+04 3.07704e+02 -3.61023e-01 Constr. rmsd 3.41380e-06 DD step 210999 vol min/aver 0.739 load imb.: force 6.5% pme mesh/force 0.862 Step Time 211000 422.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.95565e+03 2.29896e+04 1.48305e+04 1.84837e+02 2.54900e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89807e+04 -4.34366e+02 -2.68538e+05 9.91570e+02 -1.54490e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52713e+04 -9.92189e+04 -9.62753e+04 3.08230e+02 -5.04941e+02 Constr. rmsd 3.12970e-06 DD step 211999 vol min/aver 0.753 load imb.: force 5.7% pme mesh/force 0.871 Step Time 212000 424.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.01795e+03 2.31500e+04 1.47181e+04 2.33087e+02 2.51303e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90503e+04 3.35514e+02 -2.69308e+05 9.51600e+02 -1.54339e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50340e+04 -9.93046e+04 -9.62709e+04 3.06907e+02 -2.70797e+01 Constr. rmsd 3.26870e-06 DD step 212999 vol min/aver 0.769 load imb.: force 7.0% pme mesh/force 0.863 Step Time 213000 426.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.94740e+03 2.29939e+04 1.46209e+04 1.81808e+02 2.59345e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90703e+04 1.80948e+01 -2.69530e+05 9.40470e+02 -1.55164e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56444e+04 -9.95195e+04 -9.62692e+04 3.10311e+02 7.43853e+01 Constr. rmsd 3.27905e-06 DD step 213999 vol min/aver 0.796 load imb.: force 6.2% pme mesh/force 0.859 Step Time 214000 428.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.06573e+03 2.33584e+04 1.46364e+04 2.28342e+02 2.55695e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90493e+04 1.68754e+02 -2.69589e+05 9.46691e+02 -1.54578e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50680e+04 -9.95103e+04 -9.62532e+04 3.07097e+02 1.90101e+02 Constr. rmsd 3.31260e-06 DD step 214999 vol min/aver 0.747 load imb.: force 6.5% pme mesh/force 0.868 Step Time 215000 430.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.79015e+03 2.32958e+04 1.47760e+04 1.62770e+02 2.52693e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88960e+04 8.86143e+01 -2.68930e+05 9.69127e+02 -1.54424e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49518e+04 -9.94726e+04 -9.62475e+04 3.06449e+02 -4.25876e+00 Constr. rmsd 3.19200e-06 DD step 215999 vol min/aver 0.730 load imb.: force 9.0% pme mesh/force 0.869 Step Time 216000 432.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.05806e+03 2.30479e+04 1.46827e+04 1.97052e+02 2.54944e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91355e+04 4.96368e+02 -2.69998e+05 9.76853e+02 -1.54854e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54657e+04 -9.93885e+04 -9.62359e+04 3.09315e+02 2.09129e+02 Constr. rmsd 3.14002e-06 DD step 216999 vol min/aver 0.738 load imb.: force 8.3% pme mesh/force 0.860 Step Time 217000 434.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.03175e+03 2.29770e+04 1.47385e+04 2.29739e+02 2.55637e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90127e+04 1.93770e+02 -2.69470e+05 1.02347e+03 -1.54706e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52790e+04 -9.94274e+04 -9.62307e+04 3.08273e+02 9.27570e+01 Constr. rmsd 3.13115e-06 DD step 217999 vol min/aver 0.789 load imb.: force 5.9% pme mesh/force 0.889 Step Time 218000 436.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.03203e+03 2.30880e+04 1.47855e+04 2.05774e+02 2.47828e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88681e+04 5.35180e+02 -2.69379e+05 9.64662e+02 -1.54421e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50612e+04 -9.93598e+04 -9.62308e+04 3.07059e+02 -9.84809e+01 Constr. rmsd 3.24084e-06 DD step 218999 vol min/aver 0.770 load imb.: force 5.2% pme mesh/force 0.877 Step Time 219000 438.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.87178e+03 2.31296e+04 1.48103e+04 1.98958e+02 2.57161e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91874e+04 3.32855e+02 -2.69507e+05 9.36116e+02 -1.54469e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51577e+04 -9.93110e+04 -9.61852e+04 3.07597e+02 -6.60258e+01 Constr. rmsd 3.04600e-06 DD step 219999 vol min/aver 0.789 load imb.: force 7.1% pme mesh/force 0.851 Step Time 220000 440.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.10137e+03 2.34314e+04 1.48846e+04 2.07502e+02 2.57097e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92391e+04 5.86560e+02 -2.70043e+05 9.85562e+02 -1.54036e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48115e+04 -9.92249e+04 -9.61455e+04 3.05666e+02 -3.14897e+02 Constr. rmsd 3.11451e-06 DD step 220999 vol min/aver 0.748 load imb.: force 8.8% pme mesh/force 0.875 Step Time 221000 442.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.90348e+03 2.32844e+04 1.49000e+04 2.00113e+02 2.62068e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90298e+04 4.16324e+02 -2.69396e+05 9.86128e+02 -1.54055e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47825e+04 -9.92730e+04 -9.61454e+04 3.05505e+02 1.95619e+02 Constr. rmsd 3.23702e-06 DD step 221999 vol min/aver 0.794 load imb.: force 10.5% pme mesh/force 0.863 Step Time 222000 444.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.97692e+03 2.31887e+04 1.47512e+04 2.19706e+02 2.58439e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93763e+04 3.68803e+02 -2.69484e+05 9.55742e+02 -1.54062e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48016e+04 -9.92608e+04 -9.61532e+04 3.05611e+02 1.85261e+02 Constr. rmsd 3.11011e-06 DD step 222999 vol min/aver 0.781 load imb.: force 8.0% pme mesh/force 0.849 Step Time 223000 446.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.09562e+03 2.30145e+04 1.48248e+04 1.67652e+02 2.48581e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91234e+04 3.49290e+02 -2.69601e+05 9.90530e+02 -1.54550e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52999e+04 -9.92497e+04 -9.61622e+04 3.08390e+02 -1.17153e+02 Constr. rmsd 3.15845e-06 DD step 223999 vol min/aver 0.800 load imb.: force 5.8% pme mesh/force 0.869 Step Time 224000 448.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.11330e+03 2.29888e+04 1.47552e+04 2.13365e+02 2.57803e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93397e+04 5.35266e+02 -2.69866e+05 9.60490e+02 -1.54382e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51899e+04 -9.91921e+04 -9.61259e+04 3.07776e+02 2.56449e+02 Constr. rmsd 3.17038e-06 DD step 224999 vol min/aver 0.742 load imb.: force 6.6% pme mesh/force 0.877 Step Time 225000 450.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.20140e+03 2.30671e+04 1.47376e+04 2.43171e+02 2.45247e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89029e+04 4.75604e+02 -2.69248e+05 9.94469e+02 -1.54173e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.48513e+04 -9.93220e+04 -9.61332e+04 3.05888e+02 1.44634e+02 Constr. rmsd 3.15325e-06 DD step 225999 vol min/aver 0.779 load imb.: force 7.7% pme mesh/force 0.864 Step Time 226000 452.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.92648e+03 2.33069e+04 1.46874e+04 1.90546e+02 2.60027e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89917e+04 1.78518e+02 -2.69662e+05 9.49111e+02 -1.54831e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54385e+04 -9.93928e+04 -9.61366e+04 3.09163e+02 -3.00243e+02 Constr. rmsd 3.20436e-06 DD step 226999 vol min/aver 0.785 load imb.: force 6.2% pme mesh/force 0.860 Step Time 227000 454.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.85433e+03 2.29463e+04 1.46758e+04 2.27212e+02 2.38911e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.85711e+04 4.31976e+02 -2.69478e+05 9.55967e+02 -1.55426e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.58646e+04 -9.95613e+04 -9.61529e+04 3.11539e+02 3.15508e+02 Constr. rmsd 3.16139e-06 DD step 227999 vol min/aver 0.774 load imb.: force 6.4% pme mesh/force 0.855 Step Time 228000 456.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.00583e+03 2.31596e+04 1.45314e+04 2.10852e+02 2.42880e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.87588e+04 4.26756e+02 -2.69138e+05 9.59709e+02 -1.54657e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52539e+04 -9.94028e+04 -9.61082e+04 3.08134e+02 5.67051e+01 Constr. rmsd 3.21365e-06 DD step 228999 vol min/aver 0.798 load imb.: force 6.7% pme mesh/force 0.871 Step Time 229000 458.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.08818e+03 2.28604e+04 1.48501e+04 2.13132e+02 2.55271e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88570e+04 -3.49407e+02 -2.68096e+05 9.10399e+02 -1.54113e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47599e+04 -9.93532e+04 -9.61115e+04 3.05379e+02 -1.14793e+02 Constr. rmsd 3.15771e-06 DD step 229999 vol min/aver 0.786 load imb.: force 6.5% pme mesh/force 0.864 Step Time 230000 460.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.06229e+03 2.30243e+04 1.46599e+04 1.77180e+02 2.57088e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.87494e+04 7.69768e+02 -2.69489e+05 9.12994e+02 -1.54563e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53430e+04 -9.92198e+04 -9.60959e+04 3.08631e+02 3.33633e+02 Constr. rmsd 3.22665e-06 DD step 230999 vol min/aver 0.736 load imb.: force 7.0% pme mesh/force 0.862 Step Time 231000 462.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.97410e+03 2.33198e+04 1.46867e+04 2.12393e+02 2.43293e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.86040e+04 4.16781e+02 -2.69063e+05 9.63318e+02 -1.54453e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50709e+04 -9.93819e+04 -9.60878e+04 3.07113e+02 -1.49358e+02 Constr. rmsd 3.19946e-06 DD step 231999 vol min/aver 0.751 load imb.: force 7.3% pme mesh/force 0.876 Step Time 232000 464.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.10016e+03 2.29018e+04 1.46637e+04 1.75509e+02 2.55404e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89030e+04 9.06418e+02 -2.69811e+05 9.39954e+02 -1.54667e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53227e+04 -9.93438e+04 -9.60760e+04 3.08517e+02 1.26007e+02 Constr. rmsd 3.20762e-06 DD step 232999 vol min/aver 0.737 load imb.: force 17.2% pme mesh/force 0.951 Step Time 233000 466.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.14353e+03 2.29579e+04 1.47288e+04 1.98447e+02 2.59582e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.88922e+04 8.03576e+02 -2.69897e+05 9.25774e+02 -1.54651e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.53198e+04 -9.93308e+04 -9.60451e+04 3.08501e+02 -7.00401e+01 Constr. rmsd 3.09209e-06 DD step 233999 vol min/aver 0.755 load imb.: force 8.7% pme mesh/force 0.852 Step Time 234000 468.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.92990e+03 2.31603e+04 1.45710e+04 1.98652e+02 2.42958e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.87189e+04 2.70470e+02 -2.69146e+05 1.00371e+03 -1.54864e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.56580e+04 -9.92058e+04 -9.60459e+04 3.10387e+02 -3.87626e+02 Constr. rmsd 3.32214e-06 DD step 234999 vol min/aver 0.773 load imb.: force 5.7% pme mesh/force 0.876 Step Time 235000 470.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.09056e+03 2.29140e+04 1.45504e+04 2.00825e+02 2.58149e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89691e+04 -1.88299e+02 -2.68615e+05 9.15255e+02 -1.54582e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52716e+04 -9.93100e+04 -9.60213e+04 3.08232e+02 -3.24229e+02 Constr. rmsd 3.15126e-06 DD step 235999 vol min/aver 0.757 load imb.: force 7.4% pme mesh/force 0.873 Step Time 236000 472.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.07381e+03 2.29424e+04 1.48323e+04 1.90898e+02 2.55592e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89224e+04 1.20555e+02 -2.68824e+05 9.25754e+02 -1.54260e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50585e+04 -9.92012e+04 -9.60208e+04 3.07044e+02 7.32732e+01 Constr. rmsd 3.11556e-06 DD step 236999 vol min/aver 0.732 load imb.: force 7.7% pme mesh/force 0.865 Step Time 237000 474.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.03143e+03 2.32564e+04 1.47219e+04 1.97667e+02 2.56972e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91151e+04 6.91849e+02 -2.69743e+05 9.50752e+02 -1.54208e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49834e+04 -9.92251e+04 -9.59813e+04 3.06625e+02 2.13008e+02 Constr. rmsd 3.13808e-06 DD step 237999 vol min/aver 0.759 load imb.: force 7.0% pme mesh/force 0.848 Step Time 238000 476.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.90714e+03 2.32594e+04 1.47467e+04 1.96465e+02 2.60539e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90380e+04 8.19420e+02 -2.70273e+05 9.65641e+02 -1.54735e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54933e+04 -9.92418e+04 -9.60012e+04 3.09469e+02 3.01423e+02 Constr. rmsd 3.42175e-06 DD step 238999 vol min/aver 0.783 load imb.: force 7.5% pme mesh/force 0.866 Step Time 239000 478.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.96303e+03 2.31601e+04 1.47584e+04 2.12424e+02 2.55448e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90235e+04 1.48198e+02 -2.69494e+05 9.41328e+02 -1.54733e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.54879e+04 -9.92447e+04 -9.59900e+04 3.09438e+02 1.28361e+02 Constr. rmsd 3.08197e-06 DD step 239999 vol min/aver 0.756 load imb.: force 8.7% pme mesh/force 0.848 Step Time 240000 480.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.99984e+03 2.30169e+04 1.47537e+04 1.81153e+02 2.55583e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90593e+04 6.95916e+02 -2.69532e+05 9.47675e+02 -1.54322e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51279e+04 -9.91942e+04 -9.60048e+04 3.07431e+02 3.49153e+02 Constr. rmsd 3.08212e-06 DD step 240999 vol min/aver 0.718 load imb.: force 8.5% pme mesh/force 0.857 Step Time 241000 482.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.95670e+03 2.31657e+04 1.47259e+04 2.11535e+02 2.51652e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91863e+04 5.81519e+02 -2.69432e+05 9.20954e+02 -1.54167e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50583e+04 -9.91088e+04 -9.59538e+04 3.07043e+02 -1.89798e+02 Constr. rmsd 3.28025e-06 DD step 241999 vol min/aver 0.765 load imb.: force 7.5% pme mesh/force 0.872 Step Time 242000 484.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.96248e+03 2.32601e+04 1.47797e+04 1.80534e+02 2.59866e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90741e+04 4.41420e+02 -2.69571e+05 9.83072e+02 -1.54291e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51813e+04 -9.91101e+04 -9.59599e+04 3.07729e+02 8.07029e-01 Constr. rmsd 3.15496e-06 DD step 242999 vol min/aver 0.737 load imb.: force 6.7% pme mesh/force 0.860 Step Time 243000 486.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.04274e+03 2.31561e+04 1.46052e+04 2.23441e+02 2.55084e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.93374e+04 8.37259e+02 -2.69868e+05 9.85237e+02 -1.54130e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50231e+04 -9.91072e+04 -9.59269e+04 3.06846e+02 -1.37718e+02 Constr. rmsd 3.19739e-06 DD step 243999 vol min/aver 0.733 load imb.: force 8.0% pme mesh/force 0.865 Step Time 244000 488.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.91600e+03 2.34354e+04 1.46481e+04 2.11235e+02 2.45181e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91447e+04 8.25794e+02 -2.69897e+05 9.88502e+02 -1.54275e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51235e+04 -9.91519e+04 -9.59065e+04 3.07407e+02 -4.25943e+02 Constr. rmsd 3.19451e-06 DD step 244999 vol min/aver 0.740 load imb.: force 7.3% pme mesh/force 0.854 Step Time 245000 490.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.96371e+03 2.32604e+04 1.46892e+04 2.24083e+02 2.53179e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.89633e+04 7.37653e+02 -2.69624e+05 9.43556e+02 -1.54310e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52228e+04 -9.90878e+04 -9.59115e+04 3.07960e+02 1.27506e+01 Constr. rmsd 3.18588e-06 DD step 245999 vol min/aver 0.699 load imb.: force 7.0% pme mesh/force 0.862 Step Time 246000 492.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.03791e+03 2.28360e+04 1.46880e+04 2.11373e+02 2.62134e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92331e+04 -3.39028e+01 -2.68828e+05 9.64500e+02 -1.54270e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.51716e+04 -9.90984e+04 -9.59057e+04 3.07675e+02 2.09756e+02 Constr. rmsd 3.22754e-06 DD step 246999 vol min/aver 0.708 load imb.: force 5.6% pme mesh/force 0.861 Step Time 247000 494.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.82969e+03 2.33712e+04 1.47831e+04 2.10387e+02 2.56235e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91775e+04 5.06853e+02 -2.69259e+05 9.39087e+02 -1.53879e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.47798e+04 -9.90993e+04 -9.58782e+04 3.05490e+02 1.73630e+02 Constr. rmsd 3.26191e-06 DD step 247999 vol min/aver 0.769 load imb.: force 6.1% pme mesh/force 0.873 Step Time 248000 496.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.00011e+03 2.33376e+04 1.46582e+04 1.80115e+02 2.51274e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.90871e+04 8.97224e+02 -2.70050e+05 9.48525e+02 -1.54428e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52036e+04 -9.92245e+04 -9.58718e+04 3.07853e+02 1.72362e+02 Constr. rmsd 3.20610e-06 DD step 248999 vol min/aver 0.740 load imb.: force 8.3% pme mesh/force 0.882 Step Time 249000 498.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 4.03019e+03 2.33886e+04 1.47185e+04 2.24748e+02 2.53854e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.92413e+04 1.07207e+03 -2.70316e+05 9.82542e+02 -1.54120e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.50874e+04 -9.90321e+04 -9.58342e+04 3.07205e+02 -7.95000e+01 Constr. rmsd 3.33704e-06 DD step 249999 vol min/aver 0.759 load imb.: force 7.9% pme mesh/force 0.879 Step Time 250000 500.00000 Writing checkpoint, step 250000 at Thu Mar 9 09:41:21 2023 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.94965e+03 2.28725e+04 1.50014e+04 2.27263e+02 2.53147e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91518e+04 3.27364e+02 -2.68936e+05 9.21387e+02 -1.53954e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.49184e+04 -9.90351e+04 -9.58497e+04 3.06263e+02 -1.24419e+01 Constr. rmsd 3.25266e-06 Energy conservation over simulation part #1 of length 500 ns, time 0 to 500 ns Conserved energy drift: 2.80e-04 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 250001 steps using 2501 frames Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. LJ-14 3.98194e+03 2.30884e+04 1.47882e+04 2.02727e+02 2.53199e+03 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. Potential 6.91387e+04 5.03854e+02 -2.69544e+05 9.48556e+02 -1.54360e+05 Kinetic En. Total Energy Conserved En. Temperature Pressure (bar) 5.52259e+04 -9.91340e+04 -9.72351e+04 3.07978e+02 6.15546e+00 Constr. rmsd 0.00000e+00 Box-X Box-Y Box-Z 4.89604e+00 4.89604e+00 8.00012e+00 Total Virial (kJ/mol) 1.80592e+04 -6.43740e+00 6.96238e+01 -6.44584e+00 1.79584e+04 -2.60621e+01 6.96225e+01 -2.60729e+01 1.91019e+04 Pressure (bar) -8.61584e+00 -2.84804e+00 -5.16424e+00 -2.84658e+00 8.70902e+00 -1.92196e+00 -5.16404e+00 -1.92010e+00 1.83732e+01 T-MEMB T-SOLV 3.08367e+02 3.07575e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- Pair Search distance check 30837.938700 277541.448 0.1 NxN Ewald Elec. + LJ [F] 4770659.117664 372111411.178 93.0 NxN Ewald Elec. + LJ [V&F] 48207.718032 6218795.626 1.6 NxN Ewald Elec. [F] 97249.258656 5932204.778 1.5 NxN Ewald Elec. [V&F] 982.696880 82546.538 0.0 1,4 nonbonded interactions 6006.024024 540542.162 0.1 Calc Weights 14823.059292 533630.135 0.1 Spread Q Bspline 316225.264896 632450.530 0.2 Gather F Bspline 316225.264896 1897351.589 0.5 3D-FFT 1076686.306728 8613490.454 2.2 Solve PME 1764.007056 112896.452 0.0 Reset In Box 49.410000 148.230 0.0 CG-CoM 49.429764 148.289 0.0 Bonds 882.003528 52038.208 0.0 Propers 7497.029988 1716819.867 0.4 Impropers 42.000168 8736.035 0.0 Virial 566.122644 10190.208 0.0 Stop-CM 49.429764 494.298 0.0 P-Coupling 494.119764 2964.719 0.0 Calc-Ekin 988.239528 26682.467 0.0 Lincs 1386.005544 83160.333 0.0 Lincs-Mat 9324.037296 37296.149 0.0 Constraint-V 5424.021696 48816.195 0.0 Constraint-Vir 403.816152 9691.588 0.0 Settle 884.003536 327081.308 0.1 Urey-Bradley 4368.017472 799347.197 0.2 ----------------------------------------------------------------------------- Total 400076475.981 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 123070.2 Dynamic load balancing report: DLB was permanently on during the run per user request. Average load imbalance: 7.5%. The balanceable part of the MD step is 84%, load imbalance is computed from this. Part of the total run time spent waiting due to load imbalance: 6.3%. Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % Average PME mesh/force load: 0.863 Part of the total run time spent waiting due to PP/PME imbalance: 2.4 % NOTE: 6.3 % of the available CPU time was lost due to load imbalance in the domain decomposition. You can consider manually changing the decomposition (option -dd); e.g. by using fewer domains along the box dimension in which there is considerable inhomogeneity in the simulated system. R E A L C Y C L E A N D T I M E A C C O U N T I N G On 64 MPI ranks doing PP, and on 16 MPI ranks doing PME Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Domain decomp. 64 1 2500 2.263 289.017 1.0 DD comm. load 64 1 2500 0.031 4.020 0.0 DD comm. bounds 64 1 2500 0.209 26.633 0.1 Send X to PME 64 1 250001 0.375 47.935 0.2 Neighbor search 64 1 2501 3.606 460.488 1.6 Comm. coord. 64 1 247500 10.965 1400.166 4.8 Force 64 1 250001 133.114 16998.400 57.8 Wait + Comm. F 64 1 250001 19.445 2483.093 8.4 PME mesh * 16 1 250001 136.162 4346.896 14.8 PME wait for PP * 47.218 1507.410 5.1 Wait + Recv. PME F 64 1 250001 1.659 211.831 0.7 NB X/F buffer ops. 64 1 745001 4.509 575.744 2.0 Write traj. 64 1 51 0.016 2.013 0.0 Update 64 1 250001 0.864 110.304 0.4 Constraints 64 1 250001 2.980 380.575 1.3 Comm. energies 64 1 25001 3.271 417.640 1.4 Rest 0.902 115.243 0.4 ----------------------------------------------------------------------------- Total 184.209 29403.879 100.0 ----------------------------------------------------------------------------- (*) Note that with separate PME ranks, the walltime column actually sums to twice the total reported, but the cycle count total and % are correct. ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME redist. X/F 16 1 500002 20.477 653.710 2.2 PME spread 16 1 250001 30.345 968.762 3.3 PME gather 16 1 250001 25.495 813.913 2.8 PME 3D-FFT 16 1 500002 33.985 1084.954 3.7 PME 3D-FFT Comm. 16 1 1000004 20.998 670.362 2.3 PME solve Elec 16 1 250001 4.621 147.524 0.5 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 14736.568 184.209 7999.9 (ns/day) (hour/ns) Performance: 234.517 0.102 Finished mdrun on rank 0 Thu Mar 9 09:41:22 2023