:-) GROMACS - gmx mdrun, 2020.4 (-: GROMACS is written by: Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2020.4 Executable: /usr/local/gromacs/bin/gmx Data prefix: /usr/local/gromacs Working dir: /ricardo2/ricardo/lab_alunos/veronica/tipi_files/gromacs_files/tipi-wt_HNE/tutorial_lysozyme Process ID: 71658 Command line: gmx mdrun -deffnm tipi-wt_HNE_md -nb gpu GROMACS version: 2020.4 Verified release checksum is 79c2857291b034542c26e90512b92fd4b184a1c9d6fa59c55f2e24ccf14e7281 Precision: single Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) GPU support: CUDA SIMD instructions: AVX2_256 FFT library: fftw-3.3.8-sse2-avx-avx2-avx2_128 RDTSCP usage: enabled TNG support: enabled Hwloc support: hwloc-2.1.0 Tracing support: disabled C compiler: /usr/bin/cc GNU 9.3.0 C compiler flags: -mavx2 -mfma -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG C++ compiler: /usr/bin/c++ GNU 9.3.0 C++ compiler flags: -mavx2 -mfma -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG CUDA compiler: /usr/local/cuda-11.2/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2020 NVIDIA Corporation;Built on Mon_Nov_30_19:08:53_PST_2020;Cuda compilation tools, release 11.2, V11.2.67;Build cuda_11.2.r11.2/compiler.29373293_0 CUDA compiler flags:-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_37,code=sm_37;-gencode;arch=compute_50,code=sm_50;-gencode;arch=compute_52,code=sm_52;-gencode;arch=compute_60,code=sm_60;-gencode;arch=compute_61,code=sm_61;-gencode;arch=compute_70,code=sm_70;-Wno-deprecated-gpu-targets;-gencode;arch=compute_35,code=compute_35;-gencode;arch=compute_50,code=compute_50;-gencode;arch=compute_52,code=compute_52;-gencode;arch=compute_60,code=compute_60;-gencode;arch=compute_61,code=compute_61;-gencode;arch=compute_70,code=compute_70;-gencode;arch=compute_75,code=compute_75;-gencode;arch=compute_80,code=compute_80;-use_fast_math;-D_FORCE_INLINES;-mavx2 -mfma -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG CUDA driver: 11.20 CUDA runtime: 11.20 Running on 1 node with total 12 cores, 24 logical cores, 1 compatible GPU Hardware detected: CPU info: Vendor: Intel Brand: Genuine Intel(R) CPU @ 2.40GHz Family: 6 Model: 63 Stepping: 1 Features: aes apic avx avx2 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 Hardware topology: Full, with devices Sockets, cores, and logical processors: Socket 0: [ 0 12] [ 1 13] [ 2 14] [ 3 15] [ 4 16] [ 5 17] [ 6 18] [ 7 19] [ 8 20] [ 9 21] [ 10 22] [ 11 23] Numa nodes: Node 0 (67275468800 bytes mem): 0 12 1 13 2 14 3 15 4 16 5 17 6 18 7 19 8 20 9 21 10 22 11 23 Latency: 0 0 1.00 Caches: L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L2: 262144 bytes, linesize 64 bytes, assoc. 8, shared 2 ways L3: 31457280 bytes, linesize 64 bytes, assoc. 20, shared 24 ways PCI devices: 0000:02:00.0 Id: 10de:2187 Class: 0x0300 Numa: 0 0000:00:11.4 Id: 8086:8d62 Class: 0x0106 Numa: 0 0000:00:19.0 Id: 8086:15a1 Class: 0x0200 Numa: 0 0000:00:1f.2 Id: 8086:8d02 Class: 0x0106 Numa: 0 GPU info: Number of GPUs detected: 1 #0: NVIDIA GeForce GTX 1650 SUPER, compute cap.: 7.5, ECC: no, stat: compatible ++++ 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.4054979 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 500000 init-step = 0 simulation-part = 1 comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = -1659836905 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 0 nstvout = 0 nstfout = 0 nstlog = 5000 nstcalcenergy = 100 nstenergy = 5000 nstxout-compressed = 5000 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1 epsilon-r = 1 epsilon-rf = inf vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1 DispCorr = EnerPres table-extension = 1 fourierspacing = 0.16 fourier-nx = 48 fourier-ny = 48 fourier-nz = 48 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 0.001 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = V-rescale nsttcouple = 10 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = Parrinello-Rahman pcoupltype = Isotropic nstpcouple = 10 tau-p = 2 compressibility (3x3): compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 QMMM = false QMconstraints = 0 QMMMscheme = 0 MMChargeScaleFactor = 1 qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = true Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 grpopts: nrdf: 9518.63 68340.4 ref-t: 300 300 tau-t: 0.1 0.1 annealing: No No annealing-npoints: 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 Changing nstlist from 10 to 100, rlist from 1 to 1.163 1 GPU selected for this run. Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node: PP:0,PME:0 PP tasks will do (non-perturbed) short-ranged interactions on the GPU PP task will update and constrain coordinates on the CPU PME tasks will do all aspects on the GPU Using 1 MPI thread Non-default thread affinity set, disabling internal thread affinity Using 12 OpenMP threads System total charge: -0.000 Will do PME sum in reciprocal space for electrostatic interactions. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Using a Gaussian width (1/beta) of 0.320163 nm for Ewald Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05 Initialized non-bonded Ewald tables, spacing: 9.33e-04 size: 1073 Generated table with 1081 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1081 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1081 data points for 1-4 LJ12. Tabscale = 500 points/nm Using GPU 8x8 nonbonded short-range kernels Using a dual 8x8 pair-list setup updated with dynamic, rolling pruning: outer list: updated every 100 steps, buffer 0.163 nm, rlist 1.163 nm inner list: updated every 10 steps, buffer 0.001 nm, rlist 1.001 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 100 steps, buffer 0.316 nm, rlist 1.316 nm inner list: updated every 10 steps, buffer 0.042 nm, rlist 1.042 nm Using geometric Lennard-Jones combination rule Long Range LJ corr.: 3.3857e-04 Initializing LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije LINCS: A Linear Constraint Solver for molecular simulations J. Comp. Chem. 18 (1997) pp. 1463-1472 -------- -------- --- Thank You --- -------- -------- The number of constraints is 1887 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 37970 Atoms Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest Started mdrun on rank 0 Sun Jan 3 14:54:01 2021 Step Time 0 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.84194e+03 7.60984e+03 5.69140e+02 3.38907e+03 5.06776e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.40213e+04 9.48725e+04 -5.44076e+03 -7.14099e+05 3.44094e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77727e+05 9.70770e+04 -4.80650e+05 -4.80627e+05 2.99918e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40974e+02 2.56364e+01 3.09639e-06 Step Time 5000 10.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.88897e+03 7.78332e+03 6.33193e+02 3.19235e+03 4.81423e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36566e+04 9.56043e+04 -5.43219e+03 -7.11939e+05 3.50277e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.75296e+05 9.68488e+04 -4.78447e+05 -4.80609e+05 2.99214e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40216e+02 -7.08435e+01 3.18521e-06 step 5100: timed with pme grid 48 48 48, coulomb cutoff 1.000: 256.0 M-cycles step 5300: timed with pme grid 42 42 42, coulomb cutoff 1.073: 275.5 M-cycles step 5500: timed with pme grid 36 36 36, coulomb cutoff 1.252: 329.8 M-cycles step 5700: timed with pme grid 40 40 40, coulomb cutoff 1.127: 281.5 M-cycles step 5900: timed with pme grid 42 42 42, coulomb cutoff 1.073: 265.1 M-cycles step 6100: timed with pme grid 44 44 44, coulomb cutoff 1.025: 255.4 M-cycles step 6300: timed with pme grid 48 48 48, coulomb cutoff 1.000: 247.4 M-cycles step 6500: timed with pme grid 42 42 42, coulomb cutoff 1.073: 271.4 M-cycles step 6700: timed with pme grid 44 44 44, coulomb cutoff 1.025: 251.6 M-cycles step 6900: timed with pme grid 48 48 48, coulomb cutoff 1.000: 245.2 M-cycles optimal pme grid 48 48 48, coulomb cutoff 1.000 Step Time 10000 20.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.75990e+03 7.62564e+03 6.64738e+02 3.25426e+03 4.91493e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38217e+04 9.51486e+04 -5.46130e+03 -7.12430e+05 3.46320e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76239e+05 9.75795e+04 -4.78659e+05 -4.80603e+05 3.01471e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42795e+02 1.00509e+02 3.08884e-06 Step Time 15000 30.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.91047e+03 7.80315e+03 6.18545e+02 3.22398e+03 4.83832e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38425e+04 9.65865e+04 -5.45024e+03 -7.13516e+05 3.44775e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.75696e+05 9.77555e+04 -4.77940e+05 -4.80604e+05 3.02015e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41814e+02 1.80568e+02 3.15075e-06 Step Time 20000 40.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.92107e+03 7.66183e+03 6.26349e+02 3.23358e+03 4.99277e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38278e+04 9.63864e+04 -5.45442e+03 -7.15349e+05 3.39805e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77755e+05 9.75606e+04 -4.80195e+05 -4.80568e+05 3.01413e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42185e+02 1.93998e+02 3.00917e-06 Step Time 25000 50.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.83507e+03 7.59650e+03 6.71002e+02 3.19703e+03 4.95124e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38874e+04 9.55157e+04 -5.45826e+03 -7.11986e+05 3.49001e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.75301e+05 9.66317e+04 -4.78669e+05 -4.80584e+05 2.98543e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42525e+02 9.11139e+01 3.25820e-06 Step Time 30000 60.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.82458e+03 7.71165e+03 6.61190e+02 3.26546e+03 4.85182e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37531e+04 9.67798e+04 -5.45465e+03 -7.15141e+05 3.38827e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77360e+05 9.67688e+04 -4.80591e+05 -4.80592e+05 2.98966e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42204e+02 6.18673e+01 2.97349e-06 Step Time 35000 70.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.82092e+03 7.58034e+03 6.74628e+02 3.09189e+03 4.90294e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38279e+04 9.58591e+04 -5.46863e+03 -7.14241e+05 3.39663e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77556e+05 9.72711e+04 -4.80284e+05 -4.80625e+05 3.00518e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.43447e+02 5.16731e+01 2.77802e-06 Step Time 40000 80.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.63217e+03 7.82871e+03 5.99449e+02 3.02486e+03 4.91951e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36869e+04 9.59588e+04 -5.46064e+03 -7.14221e+05 3.38462e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77646e+05 9.70675e+04 -4.80579e+05 -4.80619e+05 2.99889e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42736e+02 2.48540e+02 2.81530e-06 Step Time 45000 90.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.75059e+03 7.72161e+03 6.66176e+02 2.88044e+03 4.86504e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37465e+04 9.51671e+04 -5.47447e+03 -7.13313e+05 3.28549e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77705e+05 9.60894e+04 -4.81615e+05 -4.80626e+05 2.96867e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.43966e+02 3.19710e+01 2.74280e-06 Step Time 50000 100.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.76963e+03 7.79930e+03 6.07925e+02 2.91001e+03 4.89720e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36268e+04 9.61113e+04 -5.45256e+03 -7.13214e+05 3.38710e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76557e+05 9.70664e+04 -4.79491e+05 -4.80604e+05 2.99886e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42019e+02 1.83839e+02 2.84832e-06 Step Time 55000 110.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.74968e+03 7.62279e+03 6.46187e+02 3.02665e+03 4.82260e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38142e+04 9.65335e+04 -5.43749e+03 -7.14370e+05 3.46772e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77124e+05 9.73095e+04 -4.79815e+05 -4.80643e+05 3.00637e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40685e+02 7.30972e+01 3.01508e-06 Step Time 60000 120.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.86305e+03 7.72785e+03 7.02727e+02 3.14605e+03 4.91063e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38473e+04 9.39759e+04 -5.43325e+03 -7.10172e+05 3.48850e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.74943e+05 9.76852e+04 -4.77258e+05 -4.80648e+05 3.01797e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40311e+02 -2.28719e+02 2.84685e-06 Step Time 65000 130.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.77527e+03 7.65080e+03 6.47646e+02 3.03763e+03 4.91331e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38213e+04 9.51934e+04 -5.43227e+03 -7.13030e+05 3.47864e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76944e+05 9.79595e+04 -4.78985e+05 -4.80637e+05 3.02645e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40224e+02 -1.19763e+02 3.20201e-06 Step Time 70000 140.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.82637e+03 7.73669e+03 6.41954e+02 3.07227e+03 5.09376e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38414e+04 9.59017e+04 -5.47130e+03 -7.13144e+05 3.33460e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76167e+05 9.81861e+04 -4.77981e+05 -4.80639e+05 3.03345e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.43683e+02 3.18505e+02 3.29407e-06 Step Time 75000 150.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.87552e+03 7.74535e+03 6.35777e+02 3.01893e+03 4.73723e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35082e+04 9.51626e+04 -5.45520e+03 -7.12761e+05 3.36054e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77172e+05 9.73573e+04 -4.79815e+05 -4.80638e+05 3.00785e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42253e+02 -5.36362e+01 2.74577e-06 Step Time 80000 160.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.89941e+03 7.34932e+03 6.14084e+02 3.02860e+03 4.89896e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38300e+04 9.57479e+04 -5.44567e+03 -7.14172e+05 3.48175e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77767e+05 9.65986e+04 -4.81169e+05 -4.80643e+05 2.98441e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41409e+02 -7.38143e+01 3.20850e-06 Step Time 85000 170.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.76870e+03 7.44629e+03 6.50810e+02 3.03466e+03 4.95450e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38553e+04 9.41689e+04 -5.42532e+03 -7.12392e+05 3.37664e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77562e+05 9.74545e+04 -4.80107e+05 -4.80657e+05 3.01085e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.39610e+02 -1.97411e+02 2.80476e-06 Step Time 90000 180.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.68881e+03 7.55356e+03 6.13001e+02 2.84758e+03 4.90311e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37512e+04 9.55693e+04 -5.44296e+03 -7.12267e+05 3.41236e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76371e+05 9.70380e+04 -4.79333e+05 -4.80648e+05 2.99798e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41169e+02 -1.16206e+01 2.88297e-06 Step Time 95000 190.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.68428e+03 7.90102e+03 6.51855e+02 3.02903e+03 4.86166e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38197e+04 9.53192e+04 -5.42734e+03 -7.14438e+05 3.39042e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.78209e+05 9.75269e+04 -4.80682e+05 -4.80630e+05 3.01309e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.39788e+02 -1.85570e+02 3.17201e-06 Step Time 100000 200.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.93688e+03 7.61646e+03 6.52472e+02 2.99448e+03 4.81088e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37330e+04 9.62025e+04 -5.44222e+03 -7.14259e+05 3.31431e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77440e+05 9.60431e+04 -4.81397e+05 -4.80633e+05 2.96724e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41103e+02 -1.89560e+02 2.90959e-06 Step Time 105000 210.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.73114e+03 7.68575e+03 5.79034e+02 2.93070e+03 4.95842e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38357e+04 9.64537e+04 -5.46602e+03 -7.14511e+05 3.31778e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77485e+05 9.66577e+04 -4.80827e+05 -4.80648e+05 2.98623e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.43214e+02 2.25486e+02 3.01669e-06 Step Time 110000 220.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.85435e+03 7.68576e+03 6.88832e+02 2.95050e+03 4.84850e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37175e+04 9.59740e+04 -5.44922e+03 -7.13945e+05 3.39173e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77283e+05 9.77332e+04 -4.79550e+05 -4.80643e+05 3.01946e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41723e+02 -6.82015e+01 3.03881e-06 Step Time 115000 230.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.84445e+03 7.71006e+03 6.02913e+02 3.01330e+03 4.83788e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37624e+04 9.57603e+04 -5.44320e+03 -7.14007e+05 3.44246e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77476e+05 9.74942e+04 -4.79982e+05 -4.80660e+05 3.01207e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41190e+02 -1.09864e+02 3.06496e-06 Step Time 120000 240.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.83023e+03 7.76504e+03 6.05130e+02 3.04699e+03 4.85493e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37097e+04 9.53418e+04 -5.43148e+03 -7.13815e+05 3.43305e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77659e+05 9.69997e+04 -4.80660e+05 -4.80654e+05 2.99680e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40154e+02 -2.38743e+02 2.98468e-06 Step Time 125000 250.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.72571e+03 7.56791e+03 6.34354e+02 2.94022e+03 5.01980e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39566e+04 9.65335e+04 -5.47011e+03 -7.14353e+05 3.44671e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76998e+05 9.67431e+04 -4.80255e+05 -4.80664e+05 2.98887e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.43578e+02 2.40397e+02 3.25769e-06 Step Time 130000 260.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.64309e+03 7.80522e+03 6.50425e+02 3.00554e+03 4.84824e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36743e+04 9.41354e+04 -5.42353e+03 -7.12121e+05 3.47295e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77309e+05 9.64934e+04 -4.80816e+05 -4.80680e+05 2.98116e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.39452e+02 -3.18794e+02 3.08310e-06 Step Time 135000 270.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.74665e+03 7.88052e+03 6.18922e+02 3.06602e+03 4.83564e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37883e+04 9.63976e+04 -5.43265e+03 -7.14360e+05 3.47877e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76980e+05 9.79577e+04 -4.79022e+05 -4.80674e+05 3.02639e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40257e+02 1.98900e+01 3.01324e-06 Step Time 140000 280.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.89334e+03 7.55900e+03 6.35050e+02 3.04589e+03 4.75780e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37026e+04 9.73892e+04 -5.43735e+03 -7.16663e+05 3.42522e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.78692e+05 9.60820e+04 -4.82610e+05 -4.80687e+05 2.96845e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40673e+02 9.78238e+01 3.03720e-06 Step Time 145000 290.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.83046e+03 7.46043e+03 6.21565e+02 2.95433e+03 4.89338e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39368e+04 9.69015e+04 -5.42951e+03 -7.15269e+05 3.36788e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77733e+05 9.64084e+04 -4.81324e+05 -4.80707e+05 2.97853e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.39980e+02 -1.19009e+00 2.92716e-06 Step Time 150000 300.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.83736e+03 7.58142e+03 6.56565e+02 2.97576e+03 4.81095e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37094e+04 9.66937e+04 -5.45918e+03 -7.14563e+05 3.43994e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77317e+05 9.77186e+04 -4.79599e+05 -4.80686e+05 3.01901e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42607e+02 7.74211e+01 2.99197e-06 Step Time 155000 310.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.85292e+03 7.81842e+03 6.37558e+02 2.82696e+03 4.84261e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37634e+04 9.53032e+04 -5.45502e+03 -7.12321e+05 3.38853e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76342e+05 9.73834e+04 -4.78959e+05 -4.80706e+05 3.00865e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42238e+02 -1.02512e+02 2.95027e-06 Step Time 160000 320.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.87778e+03 7.70395e+03 6.24807e+02 3.03646e+03 4.82019e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36487e+04 9.39888e+04 -5.45728e+03 -7.10867e+05 3.41290e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76211e+05 9.76990e+04 -4.78512e+05 -4.80719e+05 3.01840e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42438e+02 -6.35913e+01 3.15468e-06 Step Time 165000 330.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.83017e+03 7.65224e+03 6.53417e+02 2.91607e+03 4.86808e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38317e+04 9.43424e+04 -5.42384e+03 -7.12204e+05 3.41761e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77116e+05 9.74291e+04 -4.79687e+05 -4.80734e+05 3.01006e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.39480e+02 -3.39913e+02 2.98156e-06 Step Time 170000 340.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.72859e+03 7.87803e+03 6.78675e+02 2.93354e+03 4.99342e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38761e+04 9.54523e+04 -5.44772e+03 -7.14235e+05 3.38543e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77757e+05 9.77933e+04 -4.79964e+05 -4.80711e+05 3.02131e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41590e+02 8.74467e+00 2.92468e-06 Step Time 175000 350.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.88242e+03 7.83335e+03 6.29397e+02 2.85839e+03 4.84012e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36963e+04 9.60277e+04 -5.41679e+03 -7.13913e+05 3.36639e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77196e+05 9.71477e+04 -4.80048e+05 -4.80732e+05 3.00137e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.38858e+02 1.09369e+01 3.17156e-06 Step Time 180000 360.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.87420e+03 7.62481e+03 6.39284e+02 3.02963e+03 4.79514e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37741e+04 9.55073e+04 -5.43928e+03 -7.12536e+05 3.37992e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76351e+05 9.75941e+04 -4.78757e+05 -4.80764e+05 3.01516e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40843e+02 -8.12154e+01 3.02187e-06 Step Time 185000 370.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.67481e+03 7.70871e+03 6.49715e+02 2.97050e+03 5.00914e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38146e+04 9.55703e+04 -5.44012e+03 -7.13669e+05 3.40829e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77303e+05 9.72951e+04 -4.80008e+05 -4.80757e+05 3.00592e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40917e+02 5.38369e+01 3.17073e-06 Step Time 190000 380.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.88648e+03 7.45588e+03 6.31060e+02 2.88998e+03 4.91357e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36427e+04 9.58661e+04 -5.45061e+03 -7.14370e+05 3.31845e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.78217e+05 9.67341e+04 -4.81483e+05 -4.80738e+05 2.98859e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41846e+02 4.42661e+01 2.93662e-06 Step Time 195000 390.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.78031e+03 7.62526e+03 6.64104e+02 2.91506e+03 4.81207e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37534e+04 9.45156e+04 -5.43541e+03 -7.12527e+05 3.36728e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77530e+05 9.72162e+04 -4.80313e+05 -4.80752e+05 3.00349e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40501e+02 -1.16499e+02 2.82206e-06 Step Time 200000 400.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.74263e+03 7.48607e+03 6.30471e+02 2.97313e+03 4.85941e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38209e+04 9.45666e+04 -5.44766e+03 -7.13744e+05 3.37922e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.78733e+05 9.75025e+04 -4.81231e+05 -4.80745e+05 3.01233e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41585e+02 -3.24687e+02 2.93065e-06 Step Time 205000 410.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.93768e+03 7.74192e+03 6.40885e+02 2.84102e+03 4.91461e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37187e+04 9.68539e+04 -5.46479e+03 -7.14592e+05 3.35157e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77056e+05 9.76055e+04 -4.79451e+05 -4.80735e+05 3.01551e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.43105e+02 3.15181e+02 2.95053e-06 Step Time 210000 420.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.94065e+03 7.47211e+03 6.75919e+02 3.14134e+03 4.81163e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37962e+04 9.43098e+04 -5.44441e+03 -7.13151e+05 3.36501e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.78082e+05 9.67542e+04 -4.81328e+05 -4.80750e+05 2.98921e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41297e+02 -3.45703e+02 3.05394e-06 Step Time 215000 430.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.82725e+03 7.49999e+03 6.52427e+02 2.94552e+03 4.82768e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37434e+04 9.55848e+04 -5.44444e+03 -7.15446e+05 3.41865e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.79391e+05 9.70089e+04 -4.82382e+05 -4.80758e+05 2.99708e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41300e+02 -2.37525e+02 3.05649e-06 Step Time 220000 440.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.78543e+03 7.88300e+03 6.78167e+02 2.98452e+03 4.87001e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37941e+04 9.61331e+04 -5.47129e+03 -7.13804e+05 3.34916e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76797e+05 9.79537e+04 -4.78844e+05 -4.80748e+05 3.02627e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.43683e+02 9.74934e+01 2.97059e-06 Step Time 225000 450.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.84446e+03 7.81075e+03 6.61856e+02 2.93036e+03 4.76280e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37924e+04 9.48596e+04 -5.45172e+03 -7.13197e+05 3.32598e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77661e+05 9.80242e+04 -4.79637e+05 -4.80752e+05 3.02845e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41945e+02 -1.68270e+02 3.11152e-06 Step Time 230000 460.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.82417e+03 7.62294e+03 6.38396e+02 2.97419e+03 4.80664e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37539e+04 9.72779e+04 -5.46049e+03 -7.15786e+05 3.44519e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77903e+05 9.72972e+04 -4.80606e+05 -4.80769e+05 3.00599e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42723e+02 2.29404e+02 2.79629e-06 Step Time 235000 470.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.86927e+03 7.68198e+03 6.13321e+02 2.93462e+03 4.85959e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36818e+04 9.51140e+04 -5.43687e+03 -7.12598e+05 3.32238e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76958e+05 9.73182e+04 -4.79639e+05 -4.80775e+05 3.00664e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40630e+02 -2.14532e+02 2.71334e-06 Step Time 240000 480.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.81756e+03 7.64249e+03 6.76626e+02 2.86520e+03 4.91614e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38464e+04 9.63140e+04 -5.45693e+03 -7.15642e+05 3.28495e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.78735e+05 9.76113e+04 -4.81124e+05 -4.80759e+05 3.01569e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42407e+02 1.13237e+02 3.04902e-06 Step Time 245000 490.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.84059e+03 7.50108e+03 6.31432e+02 2.79193e+03 4.92062e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37546e+04 9.63242e+04 -5.43780e+03 -7.13567e+05 3.40472e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76835e+05 9.60320e+04 -4.80803e+05 -4.80760e+05 2.96690e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40713e+02 1.06397e+02 2.85998e-06 Step Time 250000 500.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.08903e+03 7.77393e+03 6.31344e+02 2.93420e+03 4.83797e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36939e+04 9.56124e+04 -5.45057e+03 -7.12579e+05 3.40355e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76053e+05 9.78317e+04 -4.78222e+05 -4.80715e+05 3.02250e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41843e+02 -4.66400e+01 2.98227e-06 Step Time 255000 510.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.87442e+03 7.50259e+03 6.29086e+02 2.91081e+03 4.83717e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36831e+04 9.60497e+04 -5.44070e+03 -7.13775e+05 3.42168e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77307e+05 9.71916e+04 -4.80115e+05 -4.80729e+05 3.00273e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40969e+02 -3.79057e+01 2.78720e-06 Step Time 260000 520.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.83672e+03 7.79042e+03 6.50395e+02 2.77890e+03 4.81633e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.34691e+04 9.43779e+04 -5.44178e+03 -7.10792e+05 3.42523e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76088e+05 9.65012e+04 -4.79587e+05 -4.80722e+05 2.98140e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41064e+02 -1.18572e+02 3.03948e-06 Step Time 265000 530.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.82313e+03 7.55393e+03 6.37717e+02 2.76526e+03 4.94510e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37076e+04 9.56305e+04 -5.45888e+03 -7.14160e+05 3.37635e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.78179e+05 9.68244e+04 -4.81355e+05 -4.80747e+05 2.99138e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42580e+02 2.45448e+01 2.84496e-06 Step Time 270000 540.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.84283e+03 7.62560e+03 5.72576e+02 2.69001e+03 4.89741e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37302e+04 9.53090e+04 -5.45456e+03 -7.13406e+05 3.33219e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77861e+05 9.73148e+04 -4.80546e+05 -4.80731e+05 3.00653e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42197e+02 1.15966e+02 2.98126e-06 Step Time 275000 550.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.81978e+03 7.62006e+03 6.48999e+02 2.88649e+03 4.84546e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37094e+04 9.51227e+04 -5.44190e+03 -7.13589e+05 3.39936e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77979e+05 9.70633e+04 -4.80915e+05 -4.80730e+05 2.99876e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41075e+02 -1.57027e+02 3.15635e-06 Step Time 280000 560.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.84289e+03 7.46666e+03 6.38537e+02 2.78125e+03 4.91074e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.35730e+04 9.58448e+04 -5.45355e+03 -7.14522e+05 3.32289e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.78595e+05 9.78428e+04 -4.80752e+05 -4.80744e+05 3.02285e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42107e+02 2.26009e+01 3.29210e-06 Step Time 285000 570.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.78078e+03 7.55381e+03 5.98301e+02 3.02553e+03 4.81288e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37528e+04 9.61730e+04 -5.43674e+03 -7.15567e+05 3.40965e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.78897e+05 9.71667e+04 -4.81730e+05 -4.80759e+05 3.00196e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40619e+02 -2.19836e+02 3.03747e-06 Step Time 290000 580.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.71730e+03 7.58950e+03 6.71941e+02 2.93083e+03 4.94788e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36655e+04 9.48154e+04 -5.45442e+03 -7.12553e+05 3.33994e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77330e+05 9.67122e+04 -4.80617e+05 -4.80746e+05 2.98791e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42184e+02 8.20584e+01 3.10774e-06 Step Time 295000 590.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.82167e+03 7.66981e+03 6.17019e+02 2.85108e+03 4.87323e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38265e+04 9.63395e+04 -5.45410e+03 -7.14804e+05 3.31329e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77946e+05 9.69669e+04 -4.80979e+05 -4.80743e+05 2.99579e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42156e+02 6.11714e+01 3.23101e-06 Step Time 300000 600.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.85499e+03 7.63996e+03 6.32913e+02 2.95347e+03 4.79691e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36558e+04 9.48896e+04 -5.47314e+03 -7.13535e+05 3.26963e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.78315e+05 9.76119e+04 -4.80703e+05 -4.80760e+05 3.01571e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.43848e+02 -1.81220e+02 3.00915e-06 Step Time 305000 610.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.69389e+03 7.60944e+03 6.63193e+02 2.89700e+03 4.95125e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37781e+04 9.72525e+04 -5.44757e+03 -7.17206e+05 3.21988e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.79589e+05 9.80483e+04 -4.81540e+05 -4.80779e+05 3.02919e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41577e+02 1.86839e+02 3.04859e-06 Step Time 310000 620.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.83194e+03 7.63076e+03 6.02560e+02 2.95446e+03 4.81312e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37092e+04 9.54746e+04 -5.45270e+03 -7.13632e+05 3.43071e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77637e+05 9.69740e+04 -4.80663e+05 -4.80769e+05 2.99600e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42032e+02 -6.73003e+01 2.87314e-06 Step Time 315000 630.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 3.02052e+03 7.72608e+03 5.92288e+02 2.88886e+03 4.82802e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38600e+04 9.64789e+04 -5.45240e+03 -7.14017e+05 3.45681e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76618e+05 9.74364e+04 -4.79181e+05 -4.80748e+05 3.01029e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42005e+02 7.08926e+01 3.09802e-06 Step Time 320000 640.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.65604e+03 7.86835e+03 6.47680e+02 2.96329e+03 4.91952e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38499e+04 9.70032e+04 -5.45843e+03 -7.15586e+05 3.35308e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77783e+05 9.71875e+04 -4.80596e+05 -4.80743e+05 3.00260e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42540e+02 3.31592e+02 3.11925e-06 Step Time 325000 650.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.86611e+03 7.53307e+03 6.57628e+02 3.02819e+03 4.90410e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38948e+04 9.50542e+04 -5.42681e+03 -7.13439e+05 3.38684e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77540e+05 9.73078e+04 -4.80233e+05 -4.80776e+05 3.00632e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.39742e+02 -2.18691e+02 2.98971e-06 Step Time 330000 660.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.78272e+03 7.34593e+03 6.75821e+02 3.05255e+03 4.92402e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37653e+04 9.62435e+04 -5.44056e+03 -7.14049e+05 3.31990e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77380e+05 9.72696e+04 -4.80110e+05 -4.80789e+05 3.00514e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40956e+02 1.87708e+02 2.96571e-06 Step Time 335000 670.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.82218e+03 7.73867e+03 6.55909e+02 2.94404e+03 4.89093e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39288e+04 9.53986e+04 -5.45985e+03 -7.13402e+05 3.36392e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77119e+05 9.74450e+04 -4.79674e+05 -4.80761e+05 3.01056e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42666e+02 1.04061e+02 2.91733e-06 Step Time 340000 680.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.79210e+03 7.71436e+03 6.15250e+02 2.95594e+03 4.93805e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38398e+04 9.66205e+04 -5.44590e+03 -7.14543e+05 3.37730e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77136e+05 9.70178e+04 -4.80118e+05 -4.80768e+05 2.99736e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41430e+02 2.55591e+02 3.06055e-06 Step Time 345000 690.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.81180e+03 7.44703e+03 5.99592e+02 2.89202e+03 4.92231e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38502e+04 9.63771e+04 -5.45827e+03 -7.16213e+05 3.36518e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.79406e+05 9.66960e+04 -4.82710e+05 -4.80786e+05 2.98742e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42526e+02 -2.67625e+01 2.98410e-06 Step Time 350000 700.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.82898e+03 7.83312e+03 5.82996e+02 2.89844e+03 4.90338e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38176e+04 9.69295e+04 -5.45953e+03 -7.14237e+05 3.35772e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76545e+05 9.65482e+04 -4.79997e+05 -4.80790e+05 2.98285e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42638e+02 3.19746e+02 2.86448e-06 Step Time 355000 710.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.85054e+03 7.60316e+03 6.36713e+02 2.91844e+03 4.82541e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38284e+04 9.52329e+04 -5.43618e+03 -7.12862e+05 3.43924e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76963e+05 9.65297e+04 -4.80434e+05 -4.80764e+05 2.98228e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40569e+02 -9.31606e+01 3.10302e-06 Step Time 360000 720.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.96288e+03 7.46278e+03 6.50405e+02 2.86508e+03 4.87033e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38280e+04 9.52491e+04 -5.44483e+03 -7.14289e+05 3.40646e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.78439e+05 9.73709e+04 -4.81068e+05 -4.80762e+05 3.00827e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41335e+02 -1.39646e+02 2.95074e-06 Step Time 365000 730.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.84325e+03 7.56220e+03 6.42588e+02 2.93659e+03 4.84460e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39113e+04 9.65055e+04 -5.43236e+03 -7.15592e+05 3.43839e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.78340e+05 9.70936e+04 -4.81247e+05 -4.80761e+05 2.99970e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40232e+02 -2.11326e+01 2.94595e-06 Step Time 370000 740.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.79952e+03 7.56018e+03 6.70861e+02 2.77103e+03 4.94516e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37982e+04 9.60664e+04 -5.46028e+03 -7.14823e+05 3.44683e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.78225e+05 9.73384e+04 -4.80887e+05 -4.80790e+05 3.00726e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42704e+02 1.76468e+02 3.06278e-06 Step Time 375000 750.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.97991e+03 7.74428e+03 6.12077e+02 2.93047e+03 4.81469e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37492e+04 9.46911e+04 -5.43506e+03 -7.11687e+05 3.42977e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76170e+05 9.68954e+04 -4.79275e+05 -4.80779e+05 2.99358e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40470e+02 -2.91432e+02 2.70664e-06 Step Time 380000 760.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.91855e+03 7.60919e+03 6.14209e+02 3.01675e+03 5.05661e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39492e+04 9.45187e+04 -5.45214e+03 -7.12254e+05 3.49376e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76529e+05 9.73651e+04 -4.79164e+05 -4.80759e+05 3.00809e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41982e+02 2.29215e+01 3.02849e-06 Step Time 385000 770.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.89806e+03 7.65259e+03 6.20566e+02 2.93743e+03 4.97111e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38972e+04 9.58037e+04 -5.45427e+03 -7.14215e+05 3.38871e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77500e+05 9.77853e+04 -4.79714e+05 -4.80781e+05 3.02107e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42171e+02 1.27156e+01 3.01432e-06 Step Time 390000 780.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.69552e+03 7.75583e+03 6.04834e+02 2.90074e+03 4.96606e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37899e+04 9.60442e+04 -5.46755e+03 -7.14496e+05 3.53661e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77670e+05 9.74928e+04 -4.80177e+05 -4.80782e+05 3.01203e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.43350e+02 1.90198e+02 3.10299e-06 Step Time 395000 790.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.64648e+03 7.51304e+03 6.22568e+02 2.93681e+03 4.85178e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37793e+04 9.62015e+04 -5.44369e+03 -7.15348e+05 3.37488e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.78866e+05 9.66987e+04 -4.82167e+05 -4.80813e+05 2.98750e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41234e+02 -9.29820e+01 2.90858e-06 Step Time 400000 800.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.81152e+03 7.45420e+03 5.97165e+02 2.85951e+03 4.93302e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38281e+04 9.43547e+04 -5.43210e+03 -7.12436e+05 3.35742e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77673e+05 9.71797e+04 -4.80493e+05 -4.80846e+05 3.00236e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40209e+02 -1.89493e+02 3.11302e-06 Step Time 405000 810.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.85475e+03 7.75857e+03 6.60816e+02 2.85650e+03 4.88902e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38947e+04 9.58394e+04 -5.45972e+03 -7.14235e+05 3.36951e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77571e+05 9.68215e+04 -4.80750e+05 -4.80817e+05 2.99129e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42654e+02 1.18733e+02 2.92339e-06 Step Time 410000 820.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.88397e+03 7.74696e+03 6.06052e+02 3.00201e+03 4.89707e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37826e+04 9.58522e+04 -5.43643e+03 -7.12928e+05 3.41482e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76179e+05 9.72817e+04 -4.78897e+05 -4.80825e+05 3.00551e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40591e+02 -4.35347e+00 2.99607e-06 Step Time 415000 830.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.76910e+03 7.59131e+03 6.72484e+02 2.95520e+03 4.87497e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38076e+04 9.50930e+04 -5.43807e+03 -7.13527e+05 3.34875e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77853e+05 9.70888e+04 -4.80764e+05 -4.80850e+05 2.99955e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40736e+02 -2.05912e+02 2.70906e-06 Step Time 420000 840.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.74282e+03 7.90049e+03 6.31655e+02 2.93355e+03 4.75313e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36294e+04 9.51659e+04 -5.45458e+03 -7.13289e+05 3.41920e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77567e+05 9.67130e+04 -4.80854e+05 -4.80838e+05 2.98794e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42199e+02 -2.54171e+01 3.05193e-06 Step Time 425000 850.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.93431e+03 7.73290e+03 5.81240e+02 2.85621e+03 4.85604e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38129e+04 9.48810e+04 -5.43075e+03 -7.12954e+05 3.48822e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77242e+05 9.73937e+04 -4.79848e+05 -4.80852e+05 3.00897e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40089e+02 -2.34148e+02 2.74952e-06 Step Time 430000 860.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.91600e+03 7.74963e+03 6.50500e+02 2.88180e+03 4.93723e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38811e+04 9.62995e+04 -5.44266e+03 -7.13571e+05 3.49253e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76205e+05 9.74577e+04 -4.78748e+05 -4.80855e+05 3.01095e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41142e+02 2.02521e+02 3.15775e-06 Step Time 435000 870.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.94380e+03 7.72433e+03 6.59699e+02 3.04238e+03 4.88915e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39717e+04 9.61794e+04 -5.46387e+03 -7.14449e+05 3.39088e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77111e+05 9.71964e+04 -4.79915e+05 -4.80850e+05 3.00288e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.43024e+02 -5.84440e+01 2.88757e-06 Step Time 440000 880.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.73847e+03 7.31159e+03 6.14758e+02 3.09512e+03 4.85577e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38391e+04 9.69423e+04 -5.46850e+03 -7.16277e+05 3.29452e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.79054e+05 9.75290e+04 -4.81525e+05 -4.80918e+05 3.01315e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.43435e+02 1.74412e+02 2.97309e-06 Step Time 445000 890.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.70465e+03 7.47511e+03 6.02650e+02 3.00544e+03 4.88189e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38580e+04 9.61939e+04 -5.43565e+03 -7.15199e+05 3.41895e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.78494e+05 9.68602e+04 -4.81634e+05 -4.80916e+05 2.99249e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40522e+02 -7.52074e+00 2.96458e-06 Step Time 450000 900.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.90236e+03 7.56288e+03 6.29942e+02 2.93076e+03 4.85785e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.36564e+04 9.43443e+04 -5.42956e+03 -7.11290e+05 3.38108e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76454e+05 9.66393e+04 -4.79815e+05 -4.80897e+05 2.98566e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.39984e+02 -1.45992e+02 3.06938e-06 Step Time 455000 910.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.83980e+03 7.72876e+03 6.60204e+02 2.98813e+03 4.97815e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39800e+04 9.63639e+04 -5.46778e+03 -7.15645e+05 3.40132e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.78172e+05 9.81739e+04 -4.79999e+05 -4.80911e+05 3.03307e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.43371e+02 3.46110e+02 2.99690e-06 Step Time 460000 920.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.89665e+03 7.47325e+03 6.42991e+02 2.92090e+03 4.95472e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39338e+04 9.46056e+04 -5.45555e+03 -7.11400e+05 3.38385e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76044e+05 9.73615e+04 -4.78682e+05 -4.80934e+05 3.00798e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42285e+02 -6.23204e+01 2.88326e-06 Step Time 465000 930.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.92695e+03 7.75169e+03 6.52493e+02 3.02430e+03 4.84642e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38670e+04 9.62327e+04 -5.46380e+03 -7.13717e+05 3.34650e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.76532e+05 9.64805e+04 -4.80052e+05 -4.80930e+05 2.98076e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.43017e+02 1.86502e+01 2.92315e-06 Step Time 470000 940.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.67409e+03 7.54861e+03 6.18124e+02 2.95091e+03 4.88329e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38721e+04 9.58789e+04 -5.43951e+03 -7.14862e+05 3.33212e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.78543e+05 9.71383e+04 -4.81405e+05 -4.80970e+05 3.00108e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.40864e+02 -7.50672e+01 2.94249e-06 Step Time 475000 950.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.73794e+03 7.59342e+03 6.60774e+02 2.90611e+03 4.83781e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38134e+04 9.64736e+04 -5.44855e+03 -7.14666e+05 3.41503e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77676e+05 9.60748e+04 -4.81601e+05 -4.80967e+05 2.96822e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41664e+02 1.02121e+02 2.96562e-06 Step Time 480000 960.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.84886e+03 7.62703e+03 6.31801e+02 2.96155e+03 4.94922e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39365e+04 9.67234e+04 -5.45582e+03 -7.15369e+05 3.36718e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77779e+05 9.71801e+04 -4.80599e+05 -4.80963e+05 3.00237e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42309e+02 2.77915e+02 2.83293e-06 Step Time 485000 970.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.71001e+03 7.77645e+03 6.63811e+02 2.92532e+03 4.92408e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.38484e+04 9.56418e+04 -5.42734e+03 -7.14440e+05 3.39266e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77984e+05 9.72601e+04 -4.80724e+05 -4.80967e+05 3.00484e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.39788e+02 -1.26284e+02 2.86929e-06 Step Time 490000 980.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.90448e+03 7.52841e+03 5.96771e+02 2.94617e+03 4.87181e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.39042e+04 9.68996e+04 -5.45402e+03 -7.14660e+05 3.38059e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77082e+05 9.69762e+04 -4.80106e+05 -4.80971e+05 2.99607e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42149e+02 2.80858e+02 2.83415e-06 Step Time 495000 990.00000 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.85962e+03 7.94220e+03 6.48603e+02 2.88964e+03 4.95683e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37974e+04 9.48741e+04 -5.45209e+03 -7.11370e+05 3.37084e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.75483e+05 9.80213e+04 -4.77461e+05 -4.80968e+05 3.02836e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41978e+02 7.12532e+01 2.95874e-06 Step Time 500000 1000.00000 Writing checkpoint, step 500000 at Sun Jan 3 15:02:44 2021 Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.87453e+03 7.77486e+03 6.38642e+02 2.88613e+03 4.82675e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37437e+04 9.61969e+04 -5.46102e+03 -7.14102e+05 3.42137e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77201e+05 9.74254e+04 -4.79775e+05 -4.80979e+05 3.00995e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.42770e+02 -1.96101e+01 3.00903e-06 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 500001 steps using 5001 frames Energies (kJ/mol) Bond Angle Proper Dih. Ryckaert-Bell. LJ-14 2.82598e+03 7.65903e+03 6.37732e+02 2.97574e+03 4.88068e+03 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 2.37863e+04 9.57305e+04 -5.44684e+03 -7.13781e+05 3.39456e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -5.77337e+05 9.71088e+04 -4.80228e+05 -4.80748e+05 3.00017e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -2.41514e+02 1.37534e+00 0.00000e+00 Box-X Box-Y Box-Z 7.21090e+00 7.21090e+00 7.21090e+00 Total Virial (kJ/mol) 3.23875e+04 -4.50289e+01 5.92260e+01 -4.48773e+01 3.23389e+04 -2.50014e+01 5.92707e+01 -2.51303e+01 3.23406e+04 Pressure (bar) -1.70340e+00 3.52756e+00 -3.85659e+00 3.51413e+00 5.42443e+00 1.00966e+00 -3.86058e+00 1.02104e+00 4.04992e-01 T-Protein T-non-Protein 3.00095e+02 3.00006e+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 18370.031872 165330.287 0.0 NxN Ewald Elec. + LJ [F] 18540139.571712 1223649211.733 98.0 NxN Ewald Elec. + LJ [V&F] 187311.632768 20042344.706 1.6 1,4 nonbonded interactions 4990.509981 449145.898 0.0 Shift-X 189.887970 1139.328 0.0 Bonds 979.501959 57790.616 0.0 Angles 3460.506921 581365.163 0.0 Propers 392.000784 89768.180 0.0 RB-Dihedrals 3860.507721 953545.407 0.1 Virial 1900.788015 34214.184 0.0 Stop-CM 189.887970 1898.880 0.0 Calc-Ekin 3797.075940 102521.050 0.0 Lincs 943.501887 56610.113 0.0 Lincs-Mat 4974.009948 19896.040 0.0 Constraint-V 18967.537935 151740.303 0.0 Constraint-Vir 1802.436048 43258.465 0.0 Settle 5693.511387 1839004.178 0.1 ----------------------------------------------------------------------------- Total 1248238784.531 100.0 ----------------------------------------------------------------------------- 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, each using 12 OpenMP threads Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Neighbor search 1 12 5001 14.743 424.591 2.8 Launch GPU ops. 1 12 500001 37.939 1092.646 7.3 Force 1 12 500001 49.971 1439.171 9.6 Wait PME GPU gather 1 12 500001 84.077 2421.434 16.1 Reduce GPU PME F 1 12 500001 7.209 207.631 1.4 Wait GPU NB local 88.183 2539.677 16.9 NB X/F buffer ops. 1 12 995001 20.107 579.074 3.8 Write traj. 1 12 101 0.437 12.588 0.1 Update 1 12 500001 15.682 451.653 3.0 Constraints 1 12 500001 31.355 903.033 6.0 Rest 173.071 4984.464 33.1 ----------------------------------------------------------------------------- Total 522.774 15055.962 100.0 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 6273.284 522.774 1200.0 (ns/day) (hour/ns) Performance: 165.273 0.145 Finished mdrun on rank 0 Sun Jan 3 15:02:44 2021