:-) GROMACS - gmx mdrun, 2021.3 (-: GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2021.3 Executable: /usr/local/gromacs/bin/gmx Data prefix: /usr/local/gromacs Working dir: /home/adit/MySoftware/CMMDE/test/larutan/SistemLarutan Process ID: 58328 Command line: gmx -quiet mdrun -deffnm nvt -ntmpi 1 -v true GROMACS version: 2021.3 Verified release checksum is c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb Precision: mixed Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) GPU support: disabled SIMD instructions: AVX2_256 FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128 RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 9.3.0 C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG C++ compiler: /usr/bin/c++ GNU 9.3.0 C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG Running on 1 node with total 4 cores, 8 logical cores Hardware detected: CPU info: Vendor: Intel Brand: 11th Gen Intel(R) Core(TM) i7-1165G7 @ 2.80GHz Family: 6 Model: 140 Stepping: 1 Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Number of AVX-512 FMA units: 1 (AVX2 is faster w/o 2 AVX-512 FMA units) Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 4] [ 1 5] [ 2 6] [ 3 7] ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. Lindahl GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers SoftwareX 1 (2015) pp. 19-25 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Bioinformatics 29 (2013) pp. 845-54 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ https://doi.org/10.5281/zenodo.5053201 -------- -------- --- Thank You --- -------- -------- The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 Input Parameters: integrator = md tinit = 0 dt = 0.001 nsteps = 100000 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = -353377329 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 100 nstvout = 0 nstfout = 0 nstlog = 1000 nstcalcenergy = 100 nstenergy = 1000 nstxout-compressed = 0 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 0.711399 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 0.711399 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 0.711399 DispCorr = EnerPres table-extension = 1 fourierspacing = 0.16 fourier-nx = 12 fourier-ny = 12 fourier-nz = 12 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = No pcoupltype = Isotropic nstpcouple = -1 tau-p = 1 compressibility (3x3): compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = grpopts: nrdf: 957 ref-t: 298.15 tau-t: 0.1 annealing: No annealing-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 80, rlist from 0.711399 to 0.800399 Using 1 MPI thread Using 1 OpenMP thread NOTE: Thread affinity was not set. System total charge: -0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.227763 nm for Ewald Potential shift: LJ r^-12: -5.952e+01 r^-6: -7.715e+00, Ewald -1.406e-05 Initialized non-bonded Ewald tables, spacing: 7.87e-04 size: 905 Generated table with 900 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 900 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 900 data points for 1-4 LJ12. Tabscale = 500 points/nm Long Range LJ corr.: 4.1484e-04 Using SIMD 4x8 nonbonded short-range kernels Using a dual 4x8 pair-list setup updated with dynamic pruning: outer list: updated every 80 steps, buffer 0.089 nm, rlist 0.800 nm inner list: updated every 22 steps, buffer 0.001 nm, rlist 0.712 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 80 steps, buffer 0.199 nm, rlist 0.910 nm inner list: updated every 22 steps, buffer 0.038 nm, rlist 0.749 nm Using Lorentz-Berthelot Lennard-Jones combination rule Removing pbc first time Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 252 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 404 Atoms Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest RMS relative constraint deviation after constraining: 5.25e-07 Initial temperature: 296.81 K Started mdrun on rank 0 Thu Apr 28 23:05:32 2022 Step Time 0 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 2.43430e+01 1.82263e+02 4.60301e+01 3.91363e+01 -6.85936e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65592e+03 1.47428e+02 -1.83219e+02 -3.56558e+03 5.94920e+01 Potential Kinetic En. Total Energy Conserved En. Temperature -6.91289e+03 1.18260e+03 -5.73029e+03 -5.73029e+03 2.97250e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.52207e+03 5.42764e-07 Step Time 1000 1.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.19249e+01 3.61338e+02 7.00767e+01 4.84390e+01 -6.86448e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65961e+03 7.19843e+00 -1.83219e+02 -2.54495e+03 1.33915e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.73175e+03 1.20032e+03 -4.53143e+03 -5.72597e+03 3.01704e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 1.24679e+02 5.72779e-07 Step Time 2000 2.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.34139e+01 3.65380e+02 1.05521e+02 5.64058e+01 -6.85537e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65787e+03 -2.21942e+01 -1.83219e+02 -2.44063e+03 1.37363e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.58268e+03 1.20734e+03 -4.37534e+03 -5.72537e+03 3.03469e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -8.54787e+02 5.76912e-07 Step Time 3000 3.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.40856e+01 3.02292e+02 8.26989e+01 4.98840e+01 -6.80754e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65921e+03 -9.61006e+01 -1.83219e+02 -2.40974e+03 1.28918e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.73720e+03 1.13594e+03 -4.60126e+03 -5.72579e+03 2.85522e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.70924e+03 5.90868e-07 Step Time 4000 4.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.91628e+01 3.61484e+02 9.04247e+01 5.74302e+01 -6.79066e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66916e+03 -1.37299e+02 -1.83219e+02 -2.24828e+03 1.40438e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.54581e+03 1.14094e+03 -4.40487e+03 -5.72500e+03 2.86778e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.94178e+03 5.46595e-07 Step Time 5000 5.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.49960e+01 3.50037e+02 7.86104e+01 4.27764e+01 -6.76027e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65992e+03 -6.85610e+01 -1.83219e+02 -2.38541e+03 1.35583e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.63186e+03 1.23266e+03 -4.39920e+03 -5.72456e+03 3.09833e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -2.68021e+02 5.50079e-07 Step Time 6000 6.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.46450e+01 3.00402e+02 1.08338e+02 4.85075e+01 -6.74106e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64311e+03 -6.20964e+01 -1.83219e+02 -2.36954e+03 1.47033e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.61578e+03 1.14936e+03 -4.46642e+03 -5.72698e+03 2.88895e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.22531e+03 5.93213e-07 Step Time 7000 7.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.14554e+01 3.26429e+02 7.96984e+01 6.30236e+01 -6.92817e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67755e+03 -8.90226e-01 -1.83219e+02 -2.46901e+03 1.19220e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68777e+03 1.34783e+03 -4.33994e+03 -5.72717e+03 3.38782e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 1.82620e+03 6.87251e-07 Step Time 8000 8.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.47893e+01 3.37439e+02 8.85355e+01 5.87884e+01 -6.75327e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68176e+03 -8.39143e+01 -1.83219e+02 -2.32977e+03 1.48636e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.57722e+03 1.18010e+03 -4.39713e+03 -5.72531e+03 2.96621e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 2.17831e+02 6.69755e-07 Step Time 9000 9.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.98746e+01 3.37934e+02 9.95340e+01 5.71688e+01 -6.79279e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65883e+03 -6.66132e+01 -1.83219e+02 -2.39370e+03 1.43975e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.62067e+03 1.17584e+03 -4.44483e+03 -5.72465e+03 2.95550e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.46210e+03 5.40109e-07 Step Time 10000 10.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.21046e+01 2.74629e+02 9.41148e+01 5.36028e+01 -6.83442e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66108e+03 -1.31713e+01 -1.83219e+02 -2.38691e+03 1.62590e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.61417e+03 1.11605e+03 -4.49812e+03 -5.72585e+03 2.80522e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -3.50054e+02 5.43011e-07 Step Time 11000 11.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.04563e+01 3.84427e+02 9.10857e+01 6.09928e+01 -6.85313e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66110e+03 2.78540e+00 -1.83219e+02 -2.43011e+03 1.38460e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.55308e+03 1.23322e+03 -4.31986e+03 -5.72321e+03 3.09973e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 1.82808e+03 6.39453e-07 Step Time 12000 12.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.67193e+01 3.23182e+02 9.24393e+01 6.66838e+01 -6.84811e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67434e+03 -7.59820e+01 -1.83219e+02 -2.37265e+03 1.40703e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.65331e+03 1.08660e+03 -4.56671e+03 -5.72431e+03 2.73120e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.00347e+03 5.68084e-07 Step Time 13000 13.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.02974e+01 2.95101e+02 9.59060e+01 5.23671e+01 -6.69063e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.63634e+03 -5.94410e+01 -1.83219e+02 -2.42312e+03 1.59100e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.65604e+03 1.12281e+03 -4.53322e+03 -5.72409e+03 2.82222e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -2.22134e+03 5.91845e-07 Step Time 14000 14.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.39474e+01 3.23808e+02 8.18472e+01 4.96438e+01 -6.76330e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65982e+03 -6.22171e+01 -1.83219e+02 -2.35313e+03 1.42297e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60361e+03 1.19212e+03 -4.41149e+03 -5.72399e+03 2.99643e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 6.65609e+02 6.11493e-07 Step Time 15000 15.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.86028e+01 2.85310e+02 9.32474e+01 5.25856e+01 -6.84859e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65567e+03 4.84413e+01 -1.83219e+02 -2.44924e+03 1.58413e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60838e+03 1.18471e+03 -4.42367e+03 -5.72469e+03 2.97781e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 1.11319e+03 5.61632e-07 Step Time 16000 16.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.71175e+01 2.96957e+02 8.46774e+01 4.73925e+01 -6.82116e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65965e+03 -1.10722e+02 -1.83219e+02 -2.29169e+03 1.33105e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.63285e+03 1.26945e+03 -4.36340e+03 -5.72362e+03 3.19081e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -2.48884e+02 5.61155e-07 Step Time 17000 17.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.68931e+01 2.72808e+02 8.77404e+01 6.09937e+01 -6.80777e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68380e+03 -1.04458e+02 -1.83219e+02 -2.32477e+03 1.36017e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68860e+03 1.17011e+03 -4.51849e+03 -5.72525e+03 2.94111e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.71093e+03 5.34467e-07 Step Time 18000 18.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.53678e+01 3.23130e+02 6.88924e+01 5.48719e+01 -6.82230e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66585e+03 5.56706e+01 -1.83219e+02 -2.49001e+03 1.40728e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66724e+03 1.13854e+03 -4.52869e+03 -5.72620e+03 2.86176e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 8.55010e+02 5.65559e-07 Step Time 19000 19.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.73471e+01 3.21359e+02 8.16224e+01 6.69358e+01 -6.93153e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68519e+03 -7.58395e+01 -1.83219e+02 -2.40307e+03 1.49190e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.67779e+03 1.18043e+03 -4.49736e+03 -5.72625e+03 2.96704e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 1.12426e+03 5.38134e-07 Step Time 20000 20.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.02712e+01 3.31872e+02 7.24196e+01 4.45799e+01 -6.89351e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66788e+03 -6.13475e+01 -1.83219e+02 -2.33317e+03 1.69256e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.58411e+03 1.17948e+03 -4.40463e+03 -5.72630e+03 2.96466e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.75470e+02 5.48166e-07 Step Time 21000 21.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.48981e+01 3.47605e+02 1.07937e+02 5.24028e+01 -6.71793e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64123e+03 -4.97542e+01 -1.83219e+02 -2.35243e+03 1.60264e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.50024e+03 1.24294e+03 -4.25730e+03 -5.72563e+03 3.12416e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -3.00228e+01 5.68270e-07 Step Time 22000 22.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 9.02943e+01 3.21159e+02 8.95162e+01 6.64811e+01 -6.99887e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.69940e+03 1.09676e+01 -1.83219e+02 -2.40852e+03 1.50152e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.56956e+03 1.21105e+03 -4.35851e+03 -5.72448e+03 3.04401e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 2.29114e+03 4.92215e-07 Step Time 23000 23.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.27089e+01 3.10427e+02 8.29393e+01 6.00262e+01 -6.83144e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64930e+03 -5.38007e+01 -1.83219e+02 -2.34472e+03 1.55692e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.57608e+03 1.16783e+03 -4.40825e+03 -5.72494e+03 2.93537e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -2.27075e+03 5.83823e-07 Step Time 24000 24.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.82697e+01 2.69560e+02 9.27102e+01 5.39363e+01 -6.82767e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65627e+03 -1.18219e+02 -1.83219e+02 -2.30061e+03 1.56565e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.64411e+03 1.20501e+03 -4.43910e+03 -5.72490e+03 3.02882e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.27185e+03 6.18051e-07 Step Time 25000 25.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.63997e+01 3.03302e+02 8.36145e+01 4.96375e+01 -6.89436e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68336e+03 -1.11135e+02 -1.83219e+02 -2.31990e+03 1.31190e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68037e+03 1.09413e+03 -4.58624e+03 -5.72292e+03 2.75012e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.86342e+03 5.00170e-07 Step Time 26000 26.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.49780e+01 2.86879e+02 6.88848e+01 4.53307e+01 -6.78807e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65444e+03 -1.51525e+02 -1.83219e+02 -2.31698e+03 1.45448e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.71143e+03 1.16791e+03 -4.54352e+03 -5.72549e+03 2.93557e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.06488e+03 5.32948e-07 Step Time 27000 27.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.27779e+01 3.11017e+02 1.15540e+02 6.74934e+01 -7.06212e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.69119e+03 -1.22700e+02 -1.83219e+02 -2.31597e+03 1.31652e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.64166e+03 1.17313e+03 -4.46852e+03 -5.72484e+03 2.94870e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -5.96413e+01 5.06932e-07 Step Time 28000 28.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.74738e+01 3.14795e+02 9.66339e+01 6.21677e+01 -6.81136e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66432e+03 -1.23475e+02 -1.83219e+02 -2.34008e+03 1.56248e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.63059e+03 1.25201e+03 -4.37858e+03 -5.72517e+03 3.14697e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.00239e+03 6.02200e-07 Step Time 29000 29.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.69123e+01 2.91671e+02 9.45816e+01 7.17214e+01 -6.79150e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64568e+03 -6.66640e+01 -1.83219e+02 -2.33045e+03 1.31725e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.57619e+03 1.18426e+03 -4.39194e+03 -5.72441e+03 2.97666e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -2.18621e+03 5.93071e-07 Step Time 30000 30.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.27977e+01 2.87912e+02 8.64818e+01 6.32246e+01 -6.96432e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68174e+03 -1.67529e+02 -1.83219e+02 -2.19081e+03 1.55737e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.57412e+03 1.11661e+03 -4.45751e+03 -5.72363e+03 2.80662e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.11585e+03 5.47304e-07 Step Time 31000 31.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.07895e+01 3.33687e+02 8.97566e+01 5.60943e+01 -6.91427e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67755e+03 -2.85991e+01 -1.83219e+02 -2.32635e+03 1.42520e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.52979e+03 1.12899e+03 -4.40079e+03 -5.72414e+03 2.83775e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 1.05377e+03 5.57260e-07 Step Time 32000 32.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.90323e+01 2.84090e+02 7.35751e+01 5.35386e+01 -6.98023e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67917e+03 -1.37996e+02 -1.83219e+02 -2.23084e+03 1.45005e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.59297e+03 1.21709e+03 -4.37587e+03 -5.72509e+03 3.05920e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 9.31785e+02 5.42089e-07 Step Time 33000 33.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.94396e+01 3.23345e+02 7.08552e+01 4.61376e+01 -6.83132e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66450e+03 -1.99278e+02 -1.83219e+02 -2.26169e+03 1.32244e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68350e+03 1.10922e+03 -4.57428e+03 -5.72623e+03 2.78806e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -2.40735e+03 5.79788e-07 Step Time 34000 34.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.12497e+01 3.21967e+02 8.66210e+01 6.31939e+01 -6.91408e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68257e+03 -3.85028e+01 -1.83219e+02 -2.38750e+03 1.57138e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60853e+03 1.17470e+03 -4.43383e+03 -5.72610e+03 2.95263e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 4.24815e+02 6.23411e-07 Step Time 35000 35.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.73474e+01 3.06594e+02 1.09296e+02 6.27698e+01 -6.89973e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67021e+03 -2.78776e+01 -1.83219e+02 -2.41807e+03 1.25271e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.62501e+03 1.18641e+03 -4.43860e+03 -5.72637e+03 2.98207e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 5.92929e+02 5.92714e-07 Step Time 36000 36.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.84187e+01 2.89926e+02 1.10366e+02 6.94893e+01 -6.93374e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68186e+03 -1.62705e+01 -1.83219e+02 -2.33993e+03 1.28465e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.57154e+03 1.17141e+03 -4.40014e+03 -5.72679e+03 2.94437e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -3.83524e+02 4.73961e-07 Step Time 37000 37.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.44618e+01 2.63105e+02 9.37049e+01 5.91205e+01 -6.85871e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65646e+03 -2.98234e+01 -1.83219e+02 -2.42720e+03 1.65923e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.65725e+03 1.13053e+03 -4.52673e+03 -5.72612e+03 2.84161e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -4.42008e+02 6.17720e-07 Step Time 38000 38.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.82005e+01 3.22106e+02 9.55494e+01 6.66074e+01 -6.86235e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66483e+03 -1.54388e+02 -1.83219e+02 -2.31512e+03 1.45256e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.62670e+03 1.12364e+03 -4.50306e+03 -5.72628e+03 2.82429e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -2.22961e+03 5.35126e-07 Step Time 39000 39.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.65719e+01 3.08413e+02 7.82020e+01 4.70082e+01 -6.70156e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.63569e+03 -1.22650e+02 -1.83219e+02 -2.23156e+03 1.57808e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.54181e+03 1.21233e+03 -4.32948e+03 -5.72593e+03 3.04723e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.70423e+03 5.92393e-07 Step Time 40000 40.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.52382e+01 2.92912e+02 7.07994e+01 3.82136e+01 -6.75027e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64504e+03 -2.97856e+01 -1.83219e+02 -2.38997e+03 1.47021e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.65058e+03 1.15426e+03 -4.49632e+03 -5.72750e+03 2.90127e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -5.94223e+02 5.24576e-07 Step Time 41000 41.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.93137e+01 3.66841e+02 8.71693e+01 7.57691e+01 -6.88075e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68450e+03 -6.91483e+01 -1.83219e+02 -2.40383e+03 1.43309e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.63518e+03 1.15146e+03 -4.48372e+03 -5.72538e+03 2.89424e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -6.61559e+01 5.21422e-07 Step Time 42000 42.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.04113e+01 3.54333e+02 8.19618e+01 5.04880e+01 -6.90356e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67544e+03 -4.00047e+01 -1.83219e+02 -2.39987e+03 1.42915e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60532e+03 1.17779e+03 -4.42753e+03 -5.72725e+03 2.96041e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 2.07179e+03 6.19396e-07 Step Time 43000 43.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.09606e+01 3.18495e+02 8.58487e+01 5.87403e+01 -6.89666e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66969e+03 -1.02969e+02 -1.83219e+02 -2.36178e+03 1.43403e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.65711e+03 1.21235e+03 -4.44476e+03 -5.72695e+03 3.04727e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -2.26926e+03 5.43828e-07 Step Time 44000 44.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.79080e+01 2.62021e+02 9.07036e+01 4.70232e+01 -6.71953e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64406e+03 -9.73349e+01 -1.83219e+02 -2.30048e+03 1.42570e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.62159e+03 1.19460e+03 -4.42699e+03 -5.72766e+03 3.00267e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -8.06892e+02 6.07166e-07 Step Time 45000 45.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.57539e+01 3.13390e+02 9.12987e+01 6.65856e+01 -6.91270e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68508e+03 -6.48631e+01 -1.83219e+02 -2.36599e+03 1.61521e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.61751e+03 1.18985e+03 -4.42766e+03 -5.72817e+03 2.99072e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 2.42948e+02 6.29980e-07 Step Time 46000 46.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.22165e+01 3.21586e+02 7.02235e+01 5.99065e+01 -6.92438e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68036e+03 -2.64532e+01 -1.83219e+02 -2.29707e+03 1.59566e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.51053e+03 1.26113e+03 -4.24941e+03 -5.72913e+03 3.16988e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 2.38836e+03 5.35811e-07 Step Time 47000 47.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.41943e+01 3.14237e+02 9.23904e+01 5.76083e+01 -6.77602e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67137e+03 -7.96128e+01 -1.83219e+02 -2.34696e+03 1.45974e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.62353e+03 1.23053e+03 -4.39300e+03 -5.72853e+03 3.09297e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -2.88654e+02 5.57437e-07 Step Time 48000 48.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.53993e+01 3.12576e+02 9.14728e+01 5.56079e+01 -6.85533e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66187e+03 -1.45844e+02 -1.83219e+02 -2.34939e+03 1.29094e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.70302e+03 1.29410e+03 -4.40892e+03 -5.73035e+03 3.25276e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -2.04403e+03 7.21985e-07 Step Time 49000 49.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.88033e+01 3.24907e+02 8.07541e+01 5.16702e+01 -6.83219e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66688e+03 -7.67982e+01 -1.83219e+02 -2.32487e+03 1.39017e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60345e+03 1.27755e+03 -4.32590e+03 -5.73014e+03 3.21117e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 1.06384e+03 6.40213e-07 Step Time 50000 50.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.99294e+01 2.85077e+02 6.98297e+01 4.64320e+01 -6.88183e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66144e+03 -4.11113e+01 -1.83219e+02 -2.44327e+03 1.27341e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.74731e+03 1.21981e+03 -4.52750e+03 -5.73062e+03 3.06603e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 1.53976e+03 6.66062e-07 Step Time 51000 51.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.08865e+01 3.31524e+02 9.78587e+01 7.08778e+01 -6.96389e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67979e+03 1.18356e+01 -1.83219e+02 -2.42665e+03 1.41166e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.59248e+03 1.20090e+03 -4.39158e+03 -5.72790e+03 3.01849e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 6.33426e+02 5.46621e-07 Step Time 52000 52.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.38252e+01 2.93115e+02 1.00928e+02 5.85048e+01 -6.91519e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67155e+03 -7.98925e+01 -1.83219e+02 -2.32396e+03 1.33057e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.61611e+03 1.21786e+03 -4.39825e+03 -5.72981e+03 3.06113e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 8.76935e+02 5.61908e-07 Step Time 53000 53.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.07816e+01 3.02081e+02 8.58275e+01 6.73681e+01 -7.11070e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.69617e+03 -4.59259e+01 -1.83219e+02 -2.35586e+03 1.35082e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.62715e+03 1.20147e+03 -4.42567e+03 -5.73075e+03 3.01994e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 2.04347e+03 5.61494e-07 Step Time 54000 54.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.71718e+01 3.03526e+02 1.00505e+02 6.50804e+01 -6.85557e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67032e+03 -5.20516e+01 -1.83219e+02 -2.33656e+03 1.55006e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.56772e+03 1.20909e+03 -4.35863e+03 -5.72966e+03 3.03907e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -9.32899e+02 4.73842e-07 Step Time 55000 55.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.17315e+01 3.50177e+02 8.55767e+01 5.45193e+01 -6.85199e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66678e+03 -1.26343e+02 -1.83219e+02 -2.30692e+03 1.35191e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60292e+03 1.15523e+03 -4.44770e+03 -5.72947e+03 2.90370e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 2.18721e+02 5.58851e-07 Step Time 56000 56.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.03654e+01 3.45397e+02 8.82164e+01 5.56370e+01 -6.86376e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66476e+03 -1.02331e+02 -1.83219e+02 -2.32208e+03 1.36595e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.59304e+03 1.15119e+03 -4.44185e+03 -5.72950e+03 2.89355e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.44956e+03 6.08708e-07 Step Time 57000 57.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.72951e+01 2.96048e+02 6.46805e+01 5.04769e+01 -6.84229e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68580e+03 2.28039e+01 -1.83219e+02 -2.36141e+03 1.52821e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60315e+03 1.14791e+03 -4.45523e+03 -5.72962e+03 2.88532e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 2.57213e+03 7.01132e-07 Step Time 58000 58.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.48586e+01 3.35840e+02 8.02876e+01 4.14599e+01 -6.94790e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67008e+03 -1.54114e+01 -1.83219e+02 -2.35556e+03 1.41105e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.55766e+03 1.16158e+03 -4.39608e+03 -5.72909e+03 2.91967e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 2.37080e+03 6.12978e-07 Step Time 59000 59.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.51215e+01 3.16322e+02 8.03585e+01 6.11509e+01 -6.84166e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68443e+03 -9.75523e+01 -1.83219e+02 -2.30111e+03 1.51356e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60884e+03 1.13837e+03 -4.47047e+03 -5.73002e+03 2.86133e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.77053e+03 5.63774e-07 Step Time 60000 60.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.62528e+01 3.25060e+02 8.86019e+01 5.50606e+01 -6.89329e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65889e+03 7.83907e+00 -1.83219e+02 -2.49053e+03 1.39817e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66690e+03 1.14653e+03 -4.52037e+03 -5.72925e+03 2.88183e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -2.81675e+00 5.28232e-07 Step Time 61000 61.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.47542e+01 3.07918e+02 7.38850e+01 5.14166e+01 -6.95922e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67861e+03 -6.92883e+01 -1.83219e+02 -2.21174e+03 1.49449e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.51239e+03 1.20680e+03 -4.30559e+03 -5.72862e+03 3.03333e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 1.04179e+03 5.82287e-07 Step Time 62000 62.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.59902e+01 3.54304e+02 6.74314e+01 5.11197e+01 -6.69640e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67372e+03 -8.74139e+01 -1.83219e+02 -2.29125e+03 1.43557e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.55990e+03 1.09394e+03 -4.46596e+03 -5.73001e+03 2.74964e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.00880e+03 5.20773e-07 Step Time 63000 63.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.26629e+01 2.97508e+02 1.10577e+02 6.82548e+01 -6.92334e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68683e+03 -1.22955e+02 -1.83219e+02 -2.31136e+03 1.39044e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.64324e+03 1.12187e+03 -4.52137e+03 -5.73257e+03 2.81986e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -4.65293e+02 5.65970e-07 Step Time 64000 64.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.83245e+01 2.85365e+02 7.16792e+01 5.05022e+01 -6.80386e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65916e+03 -1.06617e+02 -1.83219e+02 -2.23251e+03 1.55581e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.56686e+03 1.12603e+03 -4.44083e+03 -5.73226e+03 2.83030e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -3.93112e+02 5.80906e-07 Step Time 65000 65.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.82517e+01 2.98904e+02 1.04920e+02 8.38709e+01 -7.00865e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.69674e+03 -5.68313e+01 -1.83219e+02 -2.37262e+03 1.43098e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.64738e+03 1.17801e+03 -4.46936e+03 -5.73173e+03 2.96097e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -2.42077e+03 5.87482e-07 Step Time 66000 66.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.79863e+01 3.48513e+02 1.03303e+02 5.68692e+01 -6.82769e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66926e+03 -7.63712e+01 -1.83219e+02 -2.34307e+03 1.41271e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.59080e+03 1.17970e+03 -4.41110e+03 -5.73130e+03 2.96521e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.17959e+03 4.99070e-07 Step Time 67000 67.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.07881e+01 3.25528e+02 9.04650e+01 5.78521e+01 -6.83187e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67174e+03 -9.98875e+01 -1.83219e+02 -2.26455e+03 1.25694e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.55590e+03 1.23870e+03 -4.31720e+03 -5.73115e+03 3.11350e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 1.74004e+03 6.08777e-07 Step Time 68000 68.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.16576e+01 2.86372e+02 8.32975e+01 5.27753e+01 -6.82262e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66378e+03 -3.84449e+01 -1.83219e+02 -2.44377e+03 1.37964e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.72397e+03 1.24360e+03 -4.48037e+03 -5.73306e+03 3.12581e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.32090e+03 5.35521e-07 Step Time 69000 69.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.31242e+01 3.20024e+02 6.19114e+01 3.55069e+01 -6.77499e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65196e+03 -1.23075e+02 -1.83219e+02 -2.29507e+03 1.39188e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.64035e+03 1.23958e+03 -4.40077e+03 -5.73154e+03 3.11572e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 1.46823e+02 5.90378e-07 Step Time 70000 70.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.55016e+01 2.97585e+02 6.86011e+01 4.93473e+01 -6.79072e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66695e+03 -9.13898e+01 -1.83219e+02 -2.25872e+03 1.47612e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.59843e+03 1.22681e+03 -4.37162e+03 -5.73281e+03 3.08361e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -5.81731e+01 6.62177e-07 Step Time 71000 71.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.86064e+01 3.35522e+02 8.55448e+01 6.20921e+01 -6.84702e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66010e+03 -1.08041e+02 -1.83219e+02 -2.35448e+03 1.47030e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.63390e+03 1.13550e+03 -4.49840e+03 -5.73085e+03 2.85412e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.60835e+02 5.66854e-07 Step Time 72000 72.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.43746e+01 3.13825e+02 8.84596e+01 5.59244e+01 -6.76736e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65164e+03 -9.68225e+01 -1.83219e+02 -2.33004e+03 1.55906e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.58999e+03 1.20330e+03 -4.38669e+03 -5.72971e+03 3.02453e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.23195e+03 5.81136e-07 Step Time 73000 73.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.02471e+01 3.48687e+02 8.19027e+01 5.71160e+01 -6.82978e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68266e+03 -1.74012e+02 -1.83219e+02 -2.20161e+03 1.40719e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.55966e+03 1.17703e+03 -4.38262e+03 -5.72987e+03 2.95850e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -2.88533e+03 5.72385e-07 Step Time 74000 74.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.26430e+01 2.95211e+02 6.59860e+01 4.61622e+01 -6.82363e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64978e+03 -1.15371e+02 -1.83219e+02 -2.32005e+03 1.16475e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68877e+03 1.25255e+03 -4.43621e+03 -5.73084e+03 3.14833e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 6.23427e+02 5.40474e-07 Step Time 75000 75.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.35434e+01 3.45655e+02 8.39281e+01 5.74648e+01 -6.96724e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68310e+03 -6.33015e+01 -1.83219e+02 -2.36275e+03 1.46584e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.59216e+03 1.15311e+03 -4.43905e+03 -5.72906e+03 2.89837e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -7.38260e+02 5.71745e-07 Step Time 76000 76.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.03821e+01 2.84909e+02 8.87182e+01 5.02606e+01 -6.68186e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65086e+03 -2.61190e+01 -1.83219e+02 -2.38528e+03 1.48490e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.62940e+03 1.31333e+03 -4.31607e+03 -5.73121e+03 3.30109e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 2.59463e+02 6.80323e-07 Step Time 77000 77.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.94177e+01 3.59131e+02 8.88505e+01 6.25976e+01 -6.96030e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.69107e+03 -5.25468e+01 -1.83219e+02 -2.33397e+03 1.34482e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.55328e+03 1.17441e+03 -4.37887e+03 -5.72856e+03 2.95192e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 1.35114e+02 6.47331e-07 Step Time 78000 78.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 8.75227e+01 3.28571e+02 1.19929e+02 4.69645e+01 -6.77884e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65327e+03 -1.55741e+02 -1.83219e+02 -2.27997e+03 1.41579e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.55441e+03 1.16039e+03 -4.39402e+03 -5.72853e+03 2.91667e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.42805e+03 6.11089e-07 Step Time 79000 79.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.33868e+01 3.09083e+02 8.14534e+01 6.00453e+01 -6.87454e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67284e+03 -4.25995e+01 -1.83219e+02 -2.44371e+03 1.41662e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.68361e+03 1.16281e+03 -4.52081e+03 -5.72825e+03 2.92275e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -6.51912e+02 5.52738e-07 Step Time 80000 80.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.82727e+01 3.70780e+02 9.20485e+01 4.85587e+01 -6.86846e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66313e+03 -9.55513e+01 -1.83219e+02 -2.36484e+03 1.35908e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60805e+03 1.14130e+03 -4.46675e+03 -5.72815e+03 2.86869e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.40153e+03 5.19499e-07 Step Time 81000 81.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.95024e+01 3.73128e+02 9.25982e+01 4.89506e+01 -6.68806e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.63555e+03 -2.34267e+01 -1.83219e+02 -2.50061e+03 1.38512e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.62681e+03 1.18454e+03 -4.44227e+03 -5.72650e+03 2.97738e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.90915e+03 5.82082e-07 Step Time 82000 82.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.64647e+01 3.10272e+02 8.77900e+01 4.41362e+01 -6.87955e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66304e+03 -9.65186e+01 -1.83219e+02 -2.32980e+03 1.34889e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.64591e+03 1.16378e+03 -4.48212e+03 -5.72628e+03 2.92520e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -3.21463e+03 5.90653e-07 Step Time 83000 83.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.78673e+01 3.43107e+02 9.10931e+01 5.11836e+01 -6.64301e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.63156e+03 -1.49922e+02 -1.83219e+02 -2.28381e+03 1.44133e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.55777e+03 1.09950e+03 -4.45828e+03 -5.72628e+03 2.76361e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -2.14528e+03 5.19838e-07 Step Time 84000 84.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.39356e+01 3.24020e+02 9.14791e+01 6.81253e+01 -7.00589e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68516e+03 -1.53099e+02 -1.83219e+02 -2.26582e+03 1.51422e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60533e+03 1.09290e+03 -4.51242e+03 -5.72671e+03 2.74704e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -2.21574e+03 5.92440e-07 Step Time 85000 85.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.90198e+01 3.64346e+02 1.11675e+02 5.58888e+01 -6.97560e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68188e+03 -1.46580e+02 -1.83219e+02 -2.31273e+03 1.38554e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.59190e+03 1.10493e+03 -4.48697e+03 -5.72646e+03 2.77728e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 5.85116e+02 5.98737e-07 Step Time 86000 86.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.49974e+01 3.04876e+02 9.34845e+01 5.63288e+01 -6.81514e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65132e+03 -5.77372e+01 -1.83219e+02 -2.40247e+03 1.52527e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.62935e+03 1.18740e+03 -4.44195e+03 -5.72833e+03 2.98456e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -2.33138e+03 5.44385e-07 Step Time 87000 87.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 7.04490e+01 2.89612e+02 9.74651e+01 5.80560e+01 -6.92446e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67956e+03 1.32112e+01 -1.83219e+02 -2.35360e+03 1.61968e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.53254e+03 1.19886e+03 -4.33368e+03 -5.72818e+03 3.01338e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 1.61141e+03 5.37085e-07 Step Time 88000 88.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.30705e+01 3.23902e+02 9.40895e+01 5.18830e+01 -6.87792e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65895e+03 -4.62107e+01 -1.83219e+02 -2.40072e+03 1.30490e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.63254e+03 1.17812e+03 -4.45442e+03 -5.72907e+03 2.96125e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 1.48396e+02 5.61042e-07 Step Time 89000 89.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.67806e+01 2.96918e+02 7.97688e+01 5.23972e+01 -6.78359e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65449e+03 -9.47484e+01 -1.83219e+02 -2.26376e+03 1.53466e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.58367e+03 1.16930e+03 -4.41437e+03 -5.72872e+03 2.93907e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -8.76805e+02 6.29028e-07 Step Time 90000 90.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.00943e+01 3.08529e+02 9.11175e+01 5.53845e+01 -6.78044e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65238e+03 -6.67884e+01 -1.83219e+02 -2.37059e+03 1.49880e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.62476e+03 1.20428e+03 -4.42048e+03 -5.72875e+03 3.02699e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.12675e+03 5.29951e-07 Step Time 91000 91.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.68265e+01 2.94101e+02 8.15825e+01 4.89067e+01 -6.92560e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67898e+03 -1.01466e+02 -1.83219e+02 -2.26455e+03 1.53548e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.61018e+03 1.18856e+03 -4.42162e+03 -5.72874e+03 2.98747e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 2.19878e+02 5.27644e-07 Step Time 92000 92.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.78291e+01 2.58013e+02 8.84753e+01 6.84504e+01 -6.83866e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66188e+03 -6.90471e+01 -1.83219e+02 -2.29084e+03 1.58891e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.57016e+03 1.20902e+03 -4.36114e+03 -5.72867e+03 3.03891e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -9.84246e+02 5.42011e-07 Step Time 93000 93.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.93682e+01 3.09627e+02 6.01165e+01 4.16910e+01 -6.88666e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67236e+03 -1.08648e+02 -1.83219e+02 -2.27149e+03 1.41968e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.61983e+03 1.14746e+03 -4.47238e+03 -5.72860e+03 2.88416e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 1.50923e+03 5.14317e-07 Step Time 94000 94.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.05587e+01 3.18602e+02 9.38362e+01 5.93779e+01 -6.92777e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.68196e+03 -6.27813e+01 -1.83219e+02 -2.36506e+03 1.36832e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.64074e+03 1.18233e+03 -4.45842e+03 -5.72910e+03 2.97182e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 2.50665e+02 6.06504e-07 Step Time 95000 95.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.04753e+01 3.03910e+02 6.68749e+01 3.57895e+01 -6.77094e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.65360e+03 -4.51745e+01 -1.83219e+02 -2.38037e+03 1.41868e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.66021e+03 1.29044e+03 -4.36978e+03 -5.73039e+03 3.24355e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 4.84995e+02 7.21995e-07 Step Time 96000 96.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.92716e+01 3.24897e+02 8.43711e+01 5.37488e+01 -6.85570e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66879e+03 -7.77866e+01 -1.83219e+02 -2.37141e+03 1.45783e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.62999e+03 1.17450e+03 -4.45549e+03 -5.72923e+03 2.95214e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -1.16410e+03 5.77474e-07 Step Time 97000 97.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.81142e+01 3.06610e+02 1.08229e+02 6.48370e+01 -6.96587e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67590e+03 -8.57821e+00 -1.83219e+02 -2.44125e+03 1.47045e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.62107e+03 1.20846e+03 -4.41261e+03 -5.72919e+03 3.03750e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 2.12021e+02 5.81439e-07 Step Time 98000 98.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.40910e+01 2.92033e+02 8.12601e+01 6.06382e+01 -6.75398e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.64644e+03 -1.01820e+02 -1.83219e+02 -2.27719e+03 1.47690e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.58971e+03 1.22078e+03 -4.36894e+03 -5.72944e+03 3.06846e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -2.66892e+03 6.14494e-07 Step Time 99000 99.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 6.57857e+01 3.78211e+02 7.33651e+01 5.28588e+01 -6.89887e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.67511e+03 -1.28300e+02 -1.83219e+02 -2.32600e+03 1.49293e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.60001e+03 1.13364e+03 -4.46637e+03 -5.72797e+03 2.84943e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -5.19782e+02 5.90486e-07 Step Time 100000 100.00000 Writing checkpoint, step 100000 at Thu Apr 28 23:05:51 2022 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.28687e+01 3.52914e+02 5.89520e+01 4.17817e+01 -6.62741e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.62775e+03 -7.23033e+01 -1.83219e+02 -2.35482e+03 1.44355e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.59384e+03 1.25661e+03 -4.33723e+03 -5.72925e+03 3.15853e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -2.04759e+03 6.04665e-07 Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns Conserved energy drift: 2.56e-05 kJ/mol/ps per atom <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 100001 steps using 1001 frames Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.84795e+01 3.17863e+02 8.90100e+01 5.75344e+01 -6.86388e+00 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. -3.66954e+03 -7.55552e+01 -1.83219e+02 -2.35689e+03 1.44210e+02 Potential Kinetic En. Total Energy Conserved En. Temperature -5.62497e+03 1.18198e+03 -4.44299e+03 -5.72765e+03 2.97094e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -7.14407e+02 -4.47031e+02 0.00000e+00 Total Virial (kJ/mol) 4.52672e+02 -1.12818e+00 3.05406e+00 -1.12816e+00 4.48261e+02 -3.53177e+00 3.05404e+00 -3.53176e+00 4.53621e+02 Pressure (bar) -4.53676e+02 6.97076e+00 -1.46189e+01 6.97063e+00 -4.27755e+02 2.69310e+01 -1.46187e+01 2.69310e+01 -4.59662e+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 137.425978 1236.834 0.2 NxN Ewald Elec. + LJ [F] 7243.446848 478067.492 59.2 NxN Ewald Elec. + LJ [V&F] 73.265248 7839.382 1.0 NxN Ewald Elec. [F] 4112.026720 250833.630 31.0 NxN Ewald Elec. [V&F] 41.557088 3490.795 0.4 1,4 nonbonded interactions 10.400104 936.009 0.1 Calc Weights 121.201212 4363.244 0.5 Spread Q Bspline 2585.625856 5171.252 0.6 Gather F Bspline 2585.625856 15513.755 1.9 3D-FFT 3716.837168 29734.697 3.7 Solve PME 14.400144 921.609 0.1 Shift-X 0.505404 3.032 0.0 Bonds 3.900039 230.102 0.0 Angles 21.700217 3645.636 0.5 Propers 10.400104 2381.624 0.3 Impropers 3.900039 811.208 0.1 Virial 0.449449 8.090 0.0 Stop-CM 0.404808 4.048 0.0 Calc-Ekin 8.080808 218.182 0.0 Lincs 25.200756 1512.045 0.2 Lincs-Mat 151.204536 604.818 0.1 Constraint-V 50.401008 453.609 0.1 Constraint-Vir 0.252252 6.054 0.0 ----------------------------------------------------------------------------- Total 807987.149 100.0 ----------------------------------------------------------------------------- R E A L C Y C L E A N D T I M E A C C O U N T I N G On 1 MPI rank Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 1 1251 0.547 1.534 2.9 Force 1 1 100001 12.156 34.072 63.5 PME mesh 1 1 100001 5.163 14.473 27.0 NB X/F buffer ops. 1 1 198751 0.178 0.498 0.9 Write traj. 1 1 1001 0.055 0.154 0.3 Update 1 1 100001 0.119 0.333 0.6 Constraints 1 1 100003 0.796 2.233 4.2 Rest 0.128 0.358 0.7 ----------------------------------------------------------------------------- Total 19.142 53.655 100.0 ----------------------------------------------------------------------------- Breakdown of PME mesh computation ----------------------------------------------------------------------------- PME spread 1 1 100001 2.139 5.996 11.2 PME gather 1 1 100001 1.417 3.972 7.4 PME 3D-FFT 1 1 200002 1.071 3.001 5.6 PME solve Elec 1 1 100001 0.509 1.426 2.7 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 19.142 19.142 100.0 (ns/day) (hour/ns) Performance: 451.375 0.053 Finished mdrun on rank 0 Thu Apr 28 23:05:51 2022