:-) GROMACS - gmx mdrun, 2021.6-plumed-2.7.5 (-: 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) 2001-2022, 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 2021.6-plumed-2.7.5 Executable: /home/Liws2021/gmx202106_mpi/bin/gmx_mpi Data prefix: /home/Liws2021/gmx202106_mpi Working dir: /data/Liws2021/ptad1/rest2/steprest/MD_10 Process ID: 17761 Command line: gmx_mpi mdrun -plumed /data/Liws2021/ptad1/rest2/plumed.dat -deffnm topolmdtest -multidir ./steprest/MD_0 ./steprest/MD_1 ./steprest/MD_2 ./steprest/MD_3 ./steprest/MD_4 ./steprest/MD_5 ./steprest/MD_6 ./steprest/MD_7 ./steprest/MD_8 ./steprest/MD_9 ./steprest/MD_10 ./steprest/MD_11 ./steprest/MD_12 ./steprest/MD_13 ./steprest/MD_14 ./steprest/MD_15 ./steprest/MD_16 ./steprest/MD_17 ./steprest/MD_18 ./steprest/MD_19 -replex 1000 -hrex -dlb no GROMACS version: 2021.6-plumed-2.7.5 Precision: mixed Memory model: 64 bit MPI library: MPI OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) GPU support: CUDA SIMD instructions: AVX_512 FFT library: fftw-3.3.10-sse2-avx-avx2-avx2_128 RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 8.5.0 C compiler flags: -mavx512f -mfma -pthread -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG C++ compiler: /usr/bin/c++ GNU 8.5.0 C++ compiler flags: -mavx512f -mfma -pthread -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG CUDA compiler: /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2022 NVIDIA Corporation;Built on Tue_May__3_18:49:52_PDT_2022;Cuda compilation tools, release 11.7, V11.7.64;Build cuda_11.7.r11.7/compiler.31294372_0 CUDA compiler flags:-std=c++17;-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;-gencode;arch=compute_75,code=sm_75;-gencode;arch=compute_80,code=sm_80;-Wno-deprecated-gpu-targets;-gencode;arch=compute_86,code=sm_86;-gencode;arch=compute_35,code=compute_35;-gencode;arch=compute_53,code=compute_53;-gencode;arch=compute_80,code=compute_80;-use_fast_math;-D_FORCE_INLINES;-mavx512f -mfma -pthread -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG CUDA driver: 11.70 CUDA runtime: 11.70 Running on 1 node with total 40 cores, 80 logical cores, 10 compatible GPUs Hardware detected on host localhost.localdomain (the node of MPI rank 10): CPU info: Vendor: Intel Brand: Intel(R) Xeon(R) Silver 4316 CPU @ 2.30GHz Family: 6 Model: 106 Stepping: 6 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: 2 Hardware topology: Basic Sockets, cores, and logical processors: Socket 0: [ 0 40] [ 1 41] [ 2 42] [ 3 43] [ 4 44] [ 5 45] [ 6 46] [ 7 47] [ 8 48] [ 9 49] [ 10 50] [ 11 51] [ 12 52] [ 13 53] [ 14 54] [ 15 55] [ 16 56] [ 17 57] [ 18 58] [ 19 59] Socket 1: [ 20 60] [ 21 61] [ 22 62] [ 23 63] [ 24 64] [ 25 65] [ 26 66] [ 27 67] [ 28 68] [ 29 69] [ 30 70] [ 31 71] [ 32 72] [ 33 73] [ 34 74] [ 35 75] [ 36 76] [ 37 77] [ 38 78] [ 39 79] GPU info: Number of GPUs detected: 10 #0: NVIDIA NVIDIA GeForce RTX 3090, compute cap.: 8.6, ECC: no, stat: compatible #1: NVIDIA NVIDIA GeForce RTX 3090, compute cap.: 8.6, ECC: no, stat: compatible #2: NVIDIA NVIDIA GeForce RTX 3090, compute cap.: 8.6, ECC: no, stat: compatible #3: NVIDIA NVIDIA GeForce RTX 3090, compute cap.: 8.6, ECC: no, stat: compatible #4: NVIDIA NVIDIA GeForce RTX 3090, compute cap.: 8.6, ECC: no, stat: compatible #5: NVIDIA NVIDIA GeForce RTX 3090, compute cap.: 8.6, ECC: no, stat: compatible #6: NVIDIA NVIDIA GeForce RTX 3090, compute cap.: 8.6, ECC: no, stat: compatible #7: NVIDIA NVIDIA GeForce RTX 3090, compute cap.: 8.6, ECC: no, stat: compatible #8: NVIDIA NVIDIA GeForce RTX 3090, compute cap.: 8.6, ECC: no, stat: compatible #9: NVIDIA NVIDIA GeForce RTX 3090, compute cap.: 8.6, 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 --- -------- -------- Input Parameters: integrator = md tinit = 0 dt = 0.002 nsteps = 155000 init-step = 0 simulation-part = 1 mts = false comm-mode = Linear nstcomm = 100 bd-fric = 0 ld-seed = -234918466 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 0 nstvout = 0 nstfout = 0 nstlog = 1000 nstcalcenergy = 100 nstenergy = 1000 nstxout-compressed = 1000 compressed-x-precision = 1000 cutoff-scheme = Verlet nstlist = 10 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.004 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 = 60 fourier-ny = 60 fourier-nz = 60 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 = true Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 applied-forces: electric-field: x: E0 = 0 omega = 0 t0 = 0 sigma = 0 y: E0 = 0 omega = 0 t0 = 0 sigma = 0 z: E0 = 0 omega = 0 t0 = 0 sigma = 0 density-guided-simulation: active = false group = protein similarity-measure = inner-product atom-spreading-weight = unity force-constant = 1e+09 gaussian-transform-spreading-width = 0.2 gaussian-transform-spreading-range-in-multiples-of-width = 4 reference-density-filename = reference.mrc nst = 1 normalize-densities = true adaptive-force-scaling = false adaptive-force-scaling-time-constant = 4 shift-vector = transformation-matrix = grpopts: nrdf: 1438.96 100077 ref-t: 293 293 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 80, rlist from 1.004 to 1.16 10 GPUs selected for this run. Mapping of GPU IDs to the 40 GPU tasks in the 20 ranks on this node: PP:0,PME:0,PP:0,PME:0,PP:1,PME:1,PP:1,PME:1,PP:2,PME:2,PP:2,PME:2,PP:3,PME:3,PP:3,PME:3,PP:4,PME:4,PP:4,PME:4,PP:5,PME:5,PP:5,PME:5,PP:6,PME:6,PP:6,PME:6,PP:7,PME:7,PP:7,PME:7,PP:8,PME:8,PP:8,PME:8,PP:9,PME:9,PP:9,PME:9 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 This is simulation 10 out of 20 running as a composite GROMACS multi-simulation job. Setup for this simulation: Using 1 MPI process Non-default thread affinity set, disabling internal thread affinity Using 4 OpenMP threads System total charge: 0.472 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 Coulomb Ewald tables, spacing: 9.33e-04 size: 1073 Generated table with 1079 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1079 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1079 data points for 1-4 LJ12. Tabscale = 500 points/nm Long Range LJ corr.: 2.5431e-04 Using GPU 8x8 nonbonded short-range kernels Using a dual 8x8 pair-list setup updated with dynamic, rolling pruning: outer list: updated every 80 steps, buffer 0.160 nm, rlist 1.160 nm inner list: updated every 8 steps, buffer 0.003 nm, rlist 1.003 nm At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: outer list: updated every 80 steps, buffer 0.297 nm, rlist 1.297 nm inner list: updated every 8 steps, buffer 0.035 nm, rlist 1.035 nm Using full Lennard-Jones parameter combination matrix 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 280 ++++ 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: 50610 Atoms There are: 16677 VSites Initializing Replica Exchange Repl There are 20 replicas: Multi-checking the number of atoms ... OK Multi-checking the integrator ... OK Multi-checking init_step+nsteps ... OK Multi-checking first exchange step: init_step/-replex ... OK Multi-checking the temperature coupling ... OK Multi-checking the number of temperature coupling groups ... OK Multi-checking the pressure coupling ... OK Multi-checking free energy ... OK Multi-checking number of lambda states ... OK ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ Y. Sugita, Y. Okamoto Replica-exchange molecular dynamics method for protein folding Chem. Phys. Lett. 314 (1999) pp. 141-151 -------- -------- --- Thank You --- -------- -------- Replica exchange in temperature 293.0 293.0 293.0 293.0 293.0 293.0 293.0 293.0 293.0 293.0 293.0 293.0 293.0 293.0 293.0 293.0 293.0 293.0 293.0 293.0 Replica exchange interval: 1000 Replica random seed: -1091176539 Replica exchange information below: ex and x = exchange, pr = probability Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest PLUMED: PLUMED is starting PLUMED: Version: 2.7.5 (git: Unknown) compiled on Mar 18 2023 at 17:17:44 PLUMED: Please cite these papers when using PLUMED [1][2] PLUMED: For further information see the PLUMED web page at http://www.plumed.org PLUMED: Root: /usr/local/lib/plumed PLUMED: For installed feature, see /usr/local/lib/plumed/src/config/config.txt PLUMED: Molecular dynamics engine: gromacs PLUMED: Precision of reals: 4 PLUMED: Running over 1 node PLUMED: Number of threads: 4 PLUMED: Cache line size: 512 PLUMED: Number of atoms: 67287 PLUMED: GROMACS-like replica exchange is on PLUMED: File suffix: .10 PLUMED: FILE: /data/Liws2021/ptad1/rest2/plumed.dat PLUMED: END FILE: /data/Liws2021/ptad1/rest2/plumed.dat PLUMED: Timestep: 0.002000 PLUMED: KbT: 2.436137 PLUMED: Relevant bibliography: PLUMED: [1] The PLUMED consortium, Nat. Methods 16, 670 (2019) PLUMED: [2] Tribello, Bonomi, Branduardi, Camilloni, and Bussi, Comput. Phys. Commun. 185, 604 (2014) PLUMED: Please read and cite where appropriate! PLUMED: Finished setup Started mdrun on rank 0 Wed Mar 22 10:53:59 2023 Step Time 0 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.31706e+02 1.35410e+03 1.49814e+03 1.68573e+02 4.34029e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.40699e+03 1.30479e+05 -9.34756e+03 -1.02378e+06 4.35317e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.87899e+05 1.26204e+05 -7.61695e+05 -7.61695e+05 2.99045e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.12666e+02 3.13077e-06 Step Time 1000 2.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.34748e+02 1.24280e+03 1.59148e+03 1.93120e+02 4.62269e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.59055e+03 1.34396e+05 -9.34756e+03 -1.03454e+06 4.17807e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94798e+05 1.23208e+05 -7.71590e+05 -7.61661e+05 2.91943e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.23451e+02 3.20419e-06 Replica exchange at step 1000 time 2.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = -5.901e-01 dE_Term = -5.901e-01 (kT) Repl ex 0 x 1 2 3 4 x 5 6 x 7 8 x 9 10 x 11 12 x 13 14 x 15 16 x 17 18 19 Repl pr .70 .35 .66 1.0 1.0 1.0 1.0 .57 .50 .53 Step Time 2000 4.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.08443e+02 1.19707e+03 1.51320e+03 1.97067e+02 4.56650e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.57357e+03 1.33695e+05 -9.34756e+03 -1.03356e+06 4.20963e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94662e+05 1.22687e+05 -7.71975e+05 -7.61636e+05 2.90710e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.97977e+02 3.46953e-06 Replica exchange at step 2000 time 4.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 7.697e-01 dE_Term = 7.697e-01 (kT) Repl ex 0 1 2 3 x 4 5 6 7 x 8 9 10 11 12 13 x 14 15 x 16 17 x 18 19 Repl pr .15 .93 .18 1.0 .46 .43 1.0 1.0 .88 step 2240: timed with pme grid 60 60 60, coulomb cutoff 1.000: 442.4 M-cycles step 2400: timed with pme grid 52 52 52, coulomb cutoff 1.082: 403.5 M-cycles step 2560: timed with pme grid 48 48 48, coulomb cutoff 1.172: 392.4 M-cycles step 2720: timed with pme grid 44 44 44, coulomb cutoff 1.278: 428.1 M-cycles step 2880: timed with pme grid 40 40 40, coulomb cutoff 1.406: 451.2 M-cycles Step Time 3000 6.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.35236e+02 1.13349e+03 1.57608e+03 2.05204e+02 4.48636e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.58350e+03 1.34433e+05 -9.34756e+03 -1.03073e+06 1.61468e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.93652e+05 1.24160e+05 -7.69491e+05 -7.61569e+05 2.94201e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.92234e+02 3.07817e-06 Replica exchange at step 3000 time 6.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = -4.464e+00 dE_Term = -4.464e+00 (kT) Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 x 11 12 13 14 15 16 17 18 x 19 Repl pr .00 .01 1.0 .00 .00 1.0 .01 .01 .02 1.0 step 3040: timed with pme grid 42 42 42, coulomb cutoff 1.339: 1132.0 M-cycles step 3200: timed with pme grid 44 44 44, coulomb cutoff 1.278: 398.0 M-cycles step 3360: timed with pme grid 48 48 48, coulomb cutoff 1.172: 420.3 M-cycles step 3520: timed with pme grid 52 52 52, coulomb cutoff 1.082: 414.2 M-cycles step 3680: timed with pme grid 56 56 56, coulomb cutoff 1.004: 404.6 M-cycles step 3840: timed with pme grid 44 44 44, coulomb cutoff 1.278: 414.7 M-cycles step 4000: timed with pme grid 48 48 48, coulomb cutoff 1.172: 400.1 M-cycles Step Time 4000 8.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.94178e+02 1.17856e+03 1.50497e+03 1.95566e+02 4.73486e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.59474e+03 1.33486e+05 -9.34756e+03 -1.03257e+06 3.26536e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94827e+05 1.24881e+05 -7.69946e+05 -7.61496e+05 2.95909e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.12017e+02 3.35221e-06 Replica exchange at step 4000 time 8.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 4.926e+00 dE_Term = 4.926e+00 (kT) Repl ex 0 1 2 3 x 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 x 16 17 x 18 19 Repl pr .06 1.0 1.0 1.0 .01 .95 .03 .38 1.0 step 4160: timed with pme grid 52 52 52, coulomb cutoff 1.082: 418.9 M-cycles step 4320: timed with pme grid 56 56 56, coulomb cutoff 1.004: 398.0 M-cycles optimal pme grid 48 48 48, coulomb cutoff 1.172 Step Time 5000 10.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.15568e+02 1.22078e+03 1.52754e+03 1.90689e+02 4.51466e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.54896e+03 1.33377e+05 -9.34756e+03 -1.03047e+06 2.52002e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.93562e+05 1.23025e+05 -7.70536e+05 -7.61449e+05 2.91511e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.34093e+02 3.60755e-06 Replica exchange at step 5000 time 10.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 8.338e+00 dE_Term = 8.338e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 16 17 18 x 19 Repl pr .48 .32 .00 .02 .08 .00 .21 .42 .03 1.0 Step Time 6000 12.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.27542e+02 1.30601e+03 1.53186e+03 1.79905e+02 4.66953e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.50714e+03 1.33642e+05 -9.34756e+03 -1.03183e+06 2.60164e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94510e+05 1.23240e+05 -7.71270e+05 -7.61430e+05 2.92020e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.82818e+02 3.37180e-06 Replica exchange at step 6000 time 12.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 7.620e+00 dE_Term = 7.620e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .00 .65 .00 .03 .00 .00 .01 .00 .00 Step Time 7000 14.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.82434e+02 1.24050e+03 1.58611e+03 1.94058e+02 4.46306e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.50922e+03 1.34309e+05 -9.34756e+03 -1.03322e+06 2.43775e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95364e+05 1.23833e+05 -7.71531e+05 -7.61425e+05 2.93424e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.97082e+02 3.13180e-06 Replica exchange at step 7000 time 14.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 7.286e+00 dE_Term = 7.286e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 19 Repl pr .04 .61 .02 .06 .13 .00 1.0 .03 .00 .60 Step Time 8000 16.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.10787e+02 1.32766e+03 1.55723e+03 1.82210e+02 4.40483e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.54704e+03 1.36527e+05 -9.34756e+03 -1.03502e+06 2.46596e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94909e+05 1.23480e+05 -7.71429e+05 -7.61411e+05 2.92589e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -1.87093e+02 3.32579e-06 Replica exchange at step 8000 time 16.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 5.875e+00 dE_Term = 5.875e+00 (kT) Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .00 .17 1.0 .03 .00 .03 .06 .22 .05 Step Time 9000 18.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.56682e+02 1.23134e+03 1.54313e+03 1.81985e+02 4.54555e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.57357e+03 1.33498e+05 -9.34756e+03 -1.03307e+06 2.50706e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95974e+05 1.25115e+05 -7.70859e+05 -7.61422e+05 2.96463e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.33071e+02 3.64513e-06 Replica exchange at step 9000 time 18.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 2.796e+00 dE_Term = 2.796e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 x 19 Repl pr .01 1.0 .14 .00 .07 .06 .36 .00 .00 1.0 Step Time 10000 20.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.16475e+02 1.28571e+03 1.56073e+03 2.08533e+02 4.47353e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.47617e+03 1.35137e+05 -9.34756e+03 -1.03383e+06 2.41035e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95239e+05 1.24421e+05 -7.70818e+05 -7.61387e+05 2.94820e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.52880e+02 3.67227e-06 Replica exchange at step 10000 time 20.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 7.030e+00 dE_Term = 7.030e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 x 16 17 18 19 Repl pr .00 .00 .00 .00 .00 .00 .00 .90 .00 Step Time 11000 22.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.90337e+02 1.20935e+03 1.51139e+03 2.05325e+02 4.79584e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.61127e+03 1.32854e+05 -9.34756e+03 -1.03123e+06 2.48061e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94835e+05 1.23387e+05 -7.71448e+05 -7.61371e+05 2.92369e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.68380e+02 3.82695e-06 Replica exchange at step 11000 time 22.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 2.771e+00 dE_Term = 2.771e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .06 .32 .14 .00 .00 .06 .81 .06 .00 .93 Step Time 12000 24.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.62763e+02 1.19946e+03 1.52692e+03 2.00608e+02 4.77314e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.58734e+03 1.34450e+05 -9.34756e+03 -1.03398e+06 2.54195e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95978e+05 1.23664e+05 -7.72314e+05 -7.61339e+05 2.93025e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.22280e+02 3.64833e-06 Replica exchange at step 12000 time 24.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 5.028e+00 dE_Term = 5.028e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .01 .26 .04 .00 .01 .44 .00 .00 .01 Step Time 13000 26.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.47977e+02 1.15069e+03 1.56945e+03 1.96652e+02 4.85478e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.52279e+03 1.35285e+05 -9.34756e+03 -1.03175e+06 2.50537e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.92936e+05 1.23742e+05 -7.69194e+05 -7.61315e+05 2.93210e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -1.79250e+02 3.32324e-06 Replica exchange at step 13000 time 26.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 4.054e+00 dE_Term = 4.054e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 x 19 Repl pr .00 1.0 .07 .00 .04 .02 1.0 .04 .03 .48 Step Time 14000 28.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.64941e+02 1.38764e+03 1.53655e+03 1.99885e+02 4.79809e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.56212e+03 1.33760e+05 -9.34756e+03 -1.03224e+06 2.49959e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94701e+05 1.24450e+05 -7.70250e+05 -7.61301e+05 2.94888e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.43500e+02 3.84735e-06 Replica exchange at step 14000 time 28.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 2.873e+00 dE_Term = 2.873e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .00 .07 .00 .00 .06 .01 .01 .01 .00 Step Time 15000 30.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.29016e+02 1.19370e+03 1.52818e+03 1.87927e+02 4.47324e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.52034e+03 1.34979e+05 -9.34756e+03 -1.03551e+06 2.48802e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.97087e+05 1.23792e+05 -7.73295e+05 -7.61294e+05 2.93328e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.47059e+02 3.17254e-06 Replica exchange at step 15000 time 30.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 3.746e+00 dE_Term = 3.746e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 16 17 18 x 19 Repl pr .12 .43 .33 .00 .03 .02 .24 .48 .09 1.0 Step Time 16000 32.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.11285e+02 1.22369e+03 1.53603e+03 1.70457e+02 4.65495e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.57725e+03 1.35276e+05 -9.34756e+03 -1.03346e+06 2.50602e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94642e+05 1.23074e+05 -7.71568e+05 -7.61327e+05 2.91627e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -2.86261e+02 3.37005e-06 Replica exchange at step 16000 time 32.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 6.901e+00 dE_Term = 6.901e+00 (kT) Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 16 17 x 18 19 Repl pr .02 .84 .00 .28 .00 .28 .08 .07 .23 Step Time 17000 34.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.43576e+02 1.21954e+03 1.49588e+03 1.65044e+02 4.87135e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.56252e+03 1.33062e+05 -9.34756e+03 -1.03176e+06 2.46674e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95207e+05 1.23566e+05 -7.71641e+05 -7.61330e+05 2.92794e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.49167e+02 3.34634e-06 Replica exchange at step 17000 time 34.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 3.027e+00 dE_Term = 3.027e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 x 19 Repl pr .02 .55 .04 .03 .00 .05 .97 .00 .00 1.0 Step Time 18000 36.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.30956e+02 1.26993e+03 1.56645e+03 1.74043e+02 4.70239e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.54789e+03 1.35271e+05 -9.34756e+03 -1.03345e+06 2.41959e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94644e+05 1.24676e+05 -7.69968e+05 -7.61284e+05 2.95423e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -2.57441e+02 3.77972e-06 Replica exchange at step 18000 time 36.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 3.771e+00 dE_Term = 3.771e+00 (kT) Repl ex 0 1 2 3 4 5 x 6 7 x 8 9 10 11 x 12 13 14 15 16 17 x 18 19 Repl pr .02 .06 .07 .39 .02 .49 .00 .00 .41 Step Time 19000 38.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.01406e+02 1.20839e+03 1.57136e+03 1.68365e+02 4.53397e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.61213e+03 1.34750e+05 -9.34756e+03 -1.03384e+06 2.58633e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95439e+05 1.23067e+05 -7.72372e+05 -7.61291e+05 2.91611e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.45365e+02 3.51671e-06 Replica exchange at step 19000 time 38.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 1.873e+00 dE_Term = 1.873e+00 (kT) Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 15 16 x 17 18 x 19 Repl pr 1.0 1.0 1.0 .03 .00 .15 1.0 .04 .77 .57 Step Time 20000 40.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.65560e+02 1.20469e+03 1.52595e+03 1.66307e+02 4.65927e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.53334e+03 1.31748e+05 -9.34756e+03 -1.02950e+06 2.46971e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94271e+05 1.23737e+05 -7.70534e+05 -7.61277e+05 2.93198e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -6.30537e+02 3.13879e-06 Replica exchange at step 20000 time 40.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 2.873e+00 dE_Term = 2.873e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .13 .00 .00 .07 .06 .02 .10 .01 .02 Step Time 21000 42.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.03044e+02 1.16345e+03 1.51219e+03 1.72693e+02 4.71074e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.61400e+03 1.33676e+05 -9.34756e+03 -1.03262e+06 2.47619e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95476e+05 1.23513e+05 -7.71963e+05 -7.61232e+05 2.92668e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.82983e+02 3.13420e-06 Replica exchange at step 21000 time 42.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 5.131e+00 dE_Term = 5.131e+00 (kT) Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 x 19 Repl pr 1.0 .40 .43 .01 .01 .01 1.0 .00 .00 1.0 Step Time 22000 44.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.17782e+02 1.12907e+03 1.59320e+03 1.80959e+02 4.40791e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.57273e+03 1.35360e+05 -9.34756e+03 -1.03462e+06 2.39505e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95882e+05 1.23878e+05 -7.72005e+05 -7.61256e+05 2.93531e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.49499e+02 3.34225e-06 Replica exchange at step 22000 time 44.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = -2.694e+00 dE_Term = -2.694e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 16 17 18 19 Repl pr .01 .00 .08 .63 1.0 .01 .01 .00 .00 Step Time 23000 46.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.45486e+02 1.21616e+03 1.57070e+03 1.76567e+02 4.59975e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.57908e+03 1.34398e+05 -9.34756e+03 -1.03198e+06 2.52360e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.93962e+05 1.23420e+05 -7.70542e+05 -7.61338e+05 2.92446e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.94585e+02 3.20852e-06 Replica exchange at step 23000 time 46.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 4.130e+00 dE_Term = 4.130e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 x 19 Repl pr .00 .81 .01 .00 .00 .02 .24 .22 .01 1.0 Step Time 24000 48.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.78122e+02 1.25826e+03 1.53577e+03 1.95265e+02 4.64348e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.59197e+03 1.34394e+05 -9.34756e+03 -1.03341e+06 2.47295e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95465e+05 1.24513e+05 -7.70952e+05 -7.61340e+05 2.95036e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.14454e+02 3.08694e-06 Replica exchange at step 24000 time 48.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 4.772e+00 dE_Term = 4.772e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 16 17 x 18 19 Repl pr .00 .21 .00 1.0 .01 1.0 .16 .00 .29 Step Time 25000 50.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.30250e+02 1.23398e+03 1.52982e+03 1.80121e+02 4.38423e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.62364e+03 1.32797e+05 -9.34756e+03 -1.03138e+06 2.49647e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94997e+05 1.23773e+05 -7.71223e+05 -7.61308e+05 2.93284e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.81410e+02 3.53743e-06 Replica exchange at step 25000 time 50.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 6.080e+00 dE_Term = 6.080e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 x 19 Repl pr .00 .36 .04 .00 .00 .00 .15 .00 .05 1.0 Step Time 26000 52.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.92151e+02 1.21787e+03 1.53327e+03 1.93877e+02 4.71383e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.52477e+03 1.33199e+05 -9.34756e+03 -1.03241e+06 2.41477e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95806e+05 1.23932e+05 -7.71874e+05 -7.61314e+05 2.93661e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.07220e+02 3.51803e-06 Replica exchange at step 26000 time 52.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 1.796e-01 dE_Term = 1.796e-01 (kT) Repl ex 0 1 2 3 x 4 5 6 7 8 9 x 10 11 12 13 14 15 16 17 18 19 Repl pr .00 1.0 .00 .04 .84 .00 .01 .15 .04 Step Time 27000 54.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.35188e+02 1.21240e+03 1.55456e+03 1.59990e+02 4.27827e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.57345e+03 1.33741e+05 -9.34756e+03 -1.03279e+06 2.52370e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95515e+05 1.23985e+05 -7.71529e+05 -7.61161e+05 2.93786e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.56055e+02 3.28550e-06 Replica exchange at step 27000 time 54.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 1.229e+01 dE_Term = 1.229e+01 (kT) Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 16 17 18 x 19 Repl pr .00 .34 .00 .17 .01 .00 .20 1.0 .00 .79 Step Time 28000 56.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.53013e+02 1.20119e+03 1.52535e+03 1.94941e+02 4.60729e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.63420e+03 1.34447e+05 -9.34756e+03 -1.03282e+06 2.46864e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94780e+05 1.23926e+05 -7.70855e+05 -7.61160e+05 2.93645e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.49931e+02 3.21946e-06 Replica exchange at step 28000 time 56.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 1.385e+00 dE_Term = 1.385e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .00 .01 .07 .00 .25 .00 .00 .07 .00 Step Time 29000 58.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.13599e+02 1.19274e+03 1.57752e+03 1.77305e+02 4.76490e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.68187e+03 1.34602e+05 -9.34756e+03 -1.03287e+06 2.35217e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94747e+05 1.24510e+05 -7.70237e+05 -7.61135e+05 2.95031e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.11407e+02 3.42910e-06 Replica exchange at step 29000 time 58.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 2.078e+00 dE_Term = 2.078e+00 (kT) Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 19 Repl pr .00 1.0 1.0 .00 .00 .13 1.0 .01 .16 .38 Step Time 30000 60.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.85766e+02 1.15396e+03 1.52807e+03 1.62623e+02 4.60328e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.63519e+03 1.34663e+05 -9.34756e+03 -1.03465e+06 2.42815e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96578e+05 1.23725e+05 -7.72854e+05 -7.61138e+05 2.93169e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.62812e+02 3.50451e-06 Replica exchange at step 30000 time 60.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 1.539e-01 dE_Term = 1.539e-01 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 16 17 18 19 Repl pr .00 .00 .00 .00 .86 .01 1.0 .02 .06 Step Time 31000 62.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.22428e+02 1.13721e+03 1.54524e+03 1.71566e+02 4.29789e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.60400e+03 1.34693e+05 -9.34756e+03 -1.03471e+06 2.45002e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96599e+05 1.23704e+05 -7.72896e+05 -7.61122e+05 2.93119e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.35180e+02 3.10585e-06 Replica exchange at step 31000 time 62.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 6.645e+00 dE_Term = 6.645e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 x 15 16 17 18 19 Repl pr .05 .30 .25 .00 .15 .00 .15 .90 .01 .77 Step Time 32000 64.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.95904e+02 1.27177e+03 1.57745e+03 1.74037e+02 4.49927e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.58056e+03 1.35267e+05 -9.34756e+03 -1.03577e+06 2.51527e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96888e+05 1.24974e+05 -7.71915e+05 -7.61113e+05 2.96128e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.77397e+02 2.99583e-06 Replica exchange at step 32000 time 64.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 1.488e+00 dE_Term = 1.488e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 16 17 18 19 Repl pr .00 .00 .01 .09 .23 .00 .02 .00 .43 Step Time 33000 66.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.87540e+02 1.13367e+03 1.49838e+03 1.95991e+02 4.58895e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.59229e+03 1.34410e+05 -9.34756e+03 -1.03469e+06 2.34541e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.97011e+05 1.22777e+05 -7.74234e+05 -7.61211e+05 2.90923e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.88897e+02 2.94296e-06 Replica exchange at step 33000 time 66.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 6.850e+00 dE_Term = 6.850e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 x 17 18 x 19 Repl pr .00 1.0 .00 .00 .00 .00 .36 .00 .02 .79 Step Time 34000 68.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.43673e+02 1.12422e+03 1.49099e+03 1.78272e+02 4.80395e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.63247e+03 1.34185e+05 -9.34756e+03 -1.03302e+06 2.50717e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95429e+05 1.22936e+05 -7.72493e+05 -7.61181e+05 2.91299e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.10566e+02 3.78133e-06 Replica exchange at step 34000 time 68.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 3.592e+00 dE_Term = 3.592e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 x 16 17 18 19 Repl pr .00 .00 .27 .24 .03 .02 .00 1.0 .00 Step Time 35000 70.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.72498e+02 1.14366e+03 1.52173e+03 1.78463e+02 4.51809e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.65077e+03 1.35208e+05 -9.34756e+03 -1.03673e+06 2.40128e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.98144e+05 1.23847e+05 -7.74297e+05 -7.61176e+05 2.93458e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.51972e+02 3.25842e-06 Replica exchange at step 35000 time 70.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 4.695e+00 dE_Term = 4.695e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .00 1.0 .10 .09 .00 .01 .35 .00 .02 .24 Step Time 36000 72.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.00318e+02 1.21361e+03 1.52282e+03 1.85747e+02 4.57786e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.60478e+03 1.36043e+05 -9.34756e+03 -1.03602e+06 2.55886e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96384e+05 1.24803e+05 -7.71582e+05 -7.61169e+05 2.95723e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -2.45311e+02 3.58420e-06 Replica exchange at step 36000 time 72.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 8.004e+00 dE_Term = 8.004e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .07 .00 .00 .02 .00 .18 .01 .00 .01 Step Time 37000 74.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.03205e+02 1.18468e+03 1.50177e+03 2.02223e+02 4.46703e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.62436e+03 1.34562e+05 -9.34756e+03 -1.03468e+06 2.50311e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96599e+05 1.22995e+05 -7.73604e+05 -7.61134e+05 2.91440e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.24114e+02 4.18750e-06 Replica exchange at step 37000 time 74.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 5.695e+00 dE_Term = 5.695e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 19 Repl pr .32 .09 .03 .00 .01 .00 .45 .00 .29 .25 Step Time 38000 76.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.16172e+02 1.23359e+03 1.53979e+03 1.93782e+02 4.68867e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.57834e+03 1.35252e+05 -9.34756e+03 -1.03551e+06 2.52102e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96654e+05 1.24015e+05 -7.72640e+05 -7.61127e+05 2.93856e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.75842e+02 3.99093e-06 Replica exchange at step 38000 time 76.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 2.873e+00 dE_Term = 2.873e+00 (kT) Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 x 18 19 Repl pr 1.0 .00 .01 .12 .06 .03 .00 .00 1.0 Step Time 39000 78.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.24731e+02 1.27966e+03 1.53628e+03 1.83137e+02 4.66941e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.64660e+03 1.36383e+05 -9.34756e+03 -1.03382e+06 2.41572e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.93829e+05 1.23723e+05 -7.70106e+05 -7.61105e+05 2.93164e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -1.21294e+02 3.13410e-06 Replica exchange at step 39000 time 78.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 6.311e+00 dE_Term = 6.311e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 x 19 Repl pr .00 1.0 .05 .21 .00 .00 .28 .00 .03 .28 Step Time 40000 80.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.66702e+02 1.25448e+03 1.51673e+03 1.80457e+02 4.54302e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.67395e+03 1.34064e+05 -9.34756e+03 -1.03331e+06 2.43956e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95708e+05 1.24292e+05 -7.71415e+05 -7.61103e+05 2.94514e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.35794e+02 3.74610e-06 Replica exchange at step 40000 time 80.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 2.514e+00 dE_Term = 2.514e+00 (kT) Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .03 1.0 .00 .00 .08 .01 .01 .00 .00 Step Time 41000 82.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.25373e+02 1.22712e+03 1.51540e+03 1.90496e+02 4.68142e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.55319e+03 1.34045e+05 -9.34756e+03 -1.03271e+06 2.52741e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95104e+05 1.23530e+05 -7.71574e+05 -7.61083e+05 2.92707e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.26557e+02 3.52070e-06 Replica exchange at step 41000 time 82.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 1.283e+00 dE_Term = 1.283e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 x 7 8 x 9 10 x 11 12 x 13 14 15 16 17 18 x 19 Repl pr .00 1.0 .00 .49 1.0 .28 1.0 .00 .23 1.0 Step Time 42000 84.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.92250e+02 1.16925e+03 1.58305e+03 1.93368e+02 4.58447e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.56271e+03 1.35819e+05 -9.34756e+03 -1.03489e+06 2.40889e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95655e+05 1.23743e+05 -7.71912e+05 -7.60950e+05 2.93212e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.00697e+02 3.04078e-06 Replica exchange at step 42000 time 84.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 1.283e+00 dE_Term = 1.283e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 16 17 18 19 Repl pr .23 .03 .00 .18 .28 .01 .48 .00 .01 Step Time 43000 86.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.12426e+02 1.27198e+03 1.52115e+03 1.88078e+02 4.68831e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.59170e+03 1.33100e+05 -9.34756e+03 -1.03262e+06 2.40098e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96010e+05 1.23962e+05 -7.72048e+05 -7.60939e+05 2.93731e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.78941e+02 3.39871e-06 Replica exchange at step 43000 time 86.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 1.052e+00 dE_Term = 1.052e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 x 19 Repl pr .00 .72 .00 .02 .00 .35 1.0 .03 .00 .57 Step Time 44000 88.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.74380e+02 1.11161e+03 1.59127e+03 1.70141e+02 4.41692e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.47762e+03 1.33330e+05 -9.34756e+03 -1.03362e+06 2.49745e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96876e+05 1.23398e+05 -7.73478e+05 -7.60929e+05 2.92395e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.80302e+02 3.36935e-06 Replica exchange at step 44000 time 88.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 5.747e+00 dE_Term = 5.747e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 x 16 17 18 19 Repl pr .03 .00 .00 .02 .00 .00 .02 1.0 .11 Step Time 45000 90.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.64966e+02 1.24287e+03 1.57881e+03 1.70826e+02 4.88499e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.55910e+03 1.34267e+05 -9.34756e+03 -1.03224e+06 2.58732e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94228e+05 1.23084e+05 -7.71144e+05 -7.60893e+05 2.91651e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.77234e+02 3.75590e-06 Replica exchange at step 45000 time 90.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 2.258e+00 dE_Term = 2.258e+00 (kT) Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .70 .45 .01 .00 .00 .10 .70 .04 .00 .39 Step Time 46000 92.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.00806e+02 1.22085e+03 1.54397e+03 1.90429e+02 4.39352e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.55681e+03 1.33599e+05 -9.34756e+03 -1.03299e+06 2.50576e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95880e+05 1.22542e+05 -7.73338e+05 -7.60888e+05 2.90365e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.09857e+02 3.34111e-06 Replica exchange at step 46000 time 92.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 5.234e+00 dE_Term = 5.234e+00 (kT) Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 16 17 18 19 Repl pr .00 .00 1.0 .00 .01 .77 .01 .01 .00 Step Time 47000 94.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.38362e+02 1.18653e+03 1.55462e+03 1.64518e+02 4.61063e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.58546e+03 1.33386e+05 -9.34756e+03 -1.03335e+06 2.43615e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96585e+05 1.23837e+05 -7.72748e+05 -7.60892e+05 2.93435e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.45385e+02 3.33833e-06 Replica exchange at step 47000 time 94.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 4.284e+00 dE_Term = 4.284e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 x 19 Repl pr .00 1.0 .02 .17 .01 .01 .46 .01 .01 .79 Step Time 48000 96.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.35840e+02 1.25835e+03 1.59940e+03 1.79290e+02 4.56165e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.53337e+03 1.33862e+05 -9.34756e+03 -1.03215e+06 2.45984e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94710e+05 1.23576e+05 -7.71134e+05 -7.60860e+05 2.92817e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.55295e+02 2.79898e-06 Replica exchange at step 48000 time 96.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 2.335e+00 dE_Term = 2.335e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .01 .00 .01 .01 .10 .00 .38 .00 .00 Step Time 49000 98.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.05837e+02 1.15189e+03 1.56695e+03 1.60345e+02 4.54410e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.52352e+03 1.32097e+05 -9.34756e+03 -1.03098e+06 2.43739e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95534e+05 1.23648e+05 -7.71886e+05 -7.60866e+05 2.92986e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -6.85385e+02 3.22249e-06 Replica exchange at step 49000 time 98.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 6.286e+00 dE_Term = 6.286e+00 (kT) Repl ex 0 1 2 3 4 x 5 6 7 8 9 10 11 12 13 14 15 16 17 18 x 19 Repl pr .17 .34 1.0 .03 .00 .00 .61 .00 .00 1.0 Step Time 50000 100.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.81768e+02 1.13273e+03 1.54705e+03 1.76115e+02 4.41203e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.59300e+03 1.34011e+05 -9.34756e+03 -1.03351e+06 2.47909e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96095e+05 1.22466e+05 -7.73629e+05 -7.60841e+05 2.90186e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.04161e+02 3.41393e-06 Replica exchange at step 50000 time 100.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 5.131e+00 dE_Term = 5.131e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .33 .02 .26 .06 .01 .00 .01 .03 .12 Step Time 51000 102.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.53946e+02 1.14087e+03 1.55001e+03 1.64642e+02 4.48483e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.59620e+03 1.34571e+05 -9.34756e+03 -1.03448e+06 2.53594e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96362e+05 1.23009e+05 -7.73354e+05 -7.60812e+05 2.91472e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.84100e+02 3.29478e-06 Replica exchange at step 51000 time 102.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 3.797e+00 dE_Term = 3.797e+00 (kT) Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 x 15 16 17 18 19 Repl pr 1.0 1.0 .03 .00 .01 .02 .55 1.0 .01 .74 Step Time 52000 104.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.03108e+02 1.15900e+03 1.55316e+03 1.86218e+02 4.60058e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.57396e+03 1.33647e+05 -9.34756e+03 -1.03297e+06 2.50372e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95729e+05 1.23868e+05 -7.71861e+05 -7.60811e+05 2.93509e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.81155e+02 2.90253e-06 Replica exchange at step 52000 time 104.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 2.540e+00 dE_Term = 2.540e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 16 17 18 19 Repl pr .70 .05 .01 1.0 .08 1.0 .00 .10 .00 Step Time 53000 106.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.06022e+02 1.16847e+03 1.58087e+03 1.79206e+02 4.20297e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.64030e+03 1.33682e+05 -9.34756e+03 -1.03329e+06 2.42959e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96133e+05 1.24382e+05 -7.71750e+05 -7.60801e+05 2.94727e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.41457e+02 3.17079e-06 Replica exchange at step 53000 time 106.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = -2.232e+00 dE_Term = -2.232e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 16 x 17 18 19 Repl pr .00 .63 .03 .04 .06 1.0 1.0 .42 1.0 .34 Step Time 54000 108.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.59554e+02 1.11158e+03 1.51956e+03 1.68435e+02 4.71399e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.67202e+03 1.33648e+05 -9.34756e+03 -1.03299e+06 2.43584e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95855e+05 1.24057e+05 -7.71797e+05 -7.60926e+05 2.93957e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.19795e+02 3.29874e-06 Replica exchange at step 54000 time 108.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 4.336e+00 dE_Term = 4.336e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 16 17 18 19 Repl pr .38 .00 .00 .72 .01 1.0 .00 .00 .00 Step Time 55000 110.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.14186e+02 1.19803e+03 1.54124e+03 1.87467e+02 4.35979e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.64570e+03 1.34267e+05 -9.34756e+03 -1.03325e+06 2.47891e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95425e+05 1.23380e+05 -7.72045e+05 -7.60910e+05 2.92352e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.77790e+02 3.49177e-06 Replica exchange at step 55000 time 110.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 7.979e+00 dE_Term = 7.979e+00 (kT) Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 x 17 18 x 19 Repl pr .93 1.0 .00 .00 .00 .00 .95 .04 1.0 1.0 Step Time 56000 112.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.26990e+02 1.19625e+03 1.51574e+03 1.88108e+02 4.40005e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.53739e+03 1.34026e+05 -9.34756e+03 -1.03203e+06 2.46376e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94581e+05 1.23904e+05 -7.70677e+05 -7.60889e+05 2.93594e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.21410e+02 3.53660e-06 Replica exchange at step 56000 time 112.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 5.901e+00 dE_Term = 5.901e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .00 .04 .00 .04 .00 .14 .70 .14 .00 Step Time 57000 114.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.99689e+02 1.25332e+03 1.47490e+03 1.76228e+02 4.92128e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.62786e+03 1.32940e+05 -9.34756e+03 -1.03182e+06 2.41853e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95387e+05 1.23601e+05 -7.71785e+05 -7.60871e+05 2.92877e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.48160e+02 3.52881e-06 Replica exchange at step 57000 time 114.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 2.463e+00 dE_Term = 2.463e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 x 19 Repl pr .00 .41 .00 .00 .00 .09 .84 .04 .00 1.0 Step Time 58000 116.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.27042e+02 1.23032e+03 1.51075e+03 1.88967e+02 4.81345e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.63434e+03 1.34531e+05 -9.34756e+03 -1.03354e+06 2.50035e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95387e+05 1.24312e+05 -7.71075e+05 -7.60846e+05 2.94560e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.85856e+02 3.53868e-06 Replica exchange at step 58000 time 116.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 4.105e+00 dE_Term = 4.105e+00 (kT) Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 16 17 x 18 19 Repl pr 1.0 .02 .00 .00 .02 1.0 .45 .01 1.0 Step Time 59000 118.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.46806e+02 1.12715e+03 1.54274e+03 1.78034e+02 4.61949e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.72745e+03 1.33656e+05 -9.34756e+03 -1.03257e+06 2.49204e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95281e+05 1.23797e+05 -7.71484e+05 -7.60832e+05 2.93340e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.00754e+02 2.70223e-06 Replica exchange at step 59000 time 118.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 3.463e+00 dE_Term = 3.463e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 x 19 Repl pr .33 .66 .00 .01 .00 .03 .30 .06 .00 .53 Step Time 60000 120.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.65377e+02 1.22861e+03 1.51698e+03 1.67496e+02 4.92038e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.69938e+03 1.34204e+05 -9.34756e+03 -1.03381e+06 2.49331e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95894e+05 1.24112e+05 -7.71781e+05 -7.60812e+05 2.94087e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.50954e+02 3.43055e-06 Replica exchange at step 60000 time 120.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 6.080e+00 dE_Term = 6.080e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .01 .00 .00 .00 .00 .72 .03 .01 .05 Step Time 61000 122.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.00850e+02 1.09589e+03 1.53851e+03 1.79868e+02 4.35599e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.68594e+03 1.33206e+05 -9.34756e+03 -1.03261e+06 2.53264e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95878e+05 1.23560e+05 -7.72318e+05 -7.60822e+05 2.92780e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.59627e+02 2.89510e-06 Replica exchange at step 61000 time 122.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = -2.566e+00 dE_Term = -2.566e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 x 13 14 x 15 16 17 18 x 19 Repl pr .11 .75 .00 .00 .00 1.0 .84 1.0 .00 .39 Step Time 62000 124.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.69780e+02 1.16966e+03 1.54381e+03 1.47828e+02 4.26073e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.60570e+03 1.34101e+05 -9.34756e+03 -1.03233e+06 2.48041e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94732e+05 1.23879e+05 -7.70853e+05 -7.60665e+05 2.93533e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.20648e+02 4.65606e-06 Replica exchange at step 62000 time 124.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 4.900e+00 dE_Term = 4.900e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 16 17 18 19 Repl pr .00 .03 .00 .04 .01 .39 .00 .00 .01 Step Time 63000 126.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.35301e+02 1.20245e+03 1.54288e+03 1.67493e+02 4.86632e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.69563e+03 1.34203e+05 -9.34756e+03 -1.03472e+06 2.44612e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96887e+05 1.24268e+05 -7.72619e+05 -7.60627e+05 2.94455e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.30672e+02 3.46526e-06 Replica exchange at step 63000 time 126.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 4.002e+00 dE_Term = 4.002e+00 (kT) Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 x 17 18 x 19 Repl pr .45 1.0 .19 .28 .21 .02 1.0 .05 1.0 1.0 Step Time 64000 128.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.69099e+02 1.13892e+03 1.55844e+03 1.86218e+02 4.29614e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.62906e+03 1.34131e+05 -9.34756e+03 -1.03201e+06 2.45564e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94356e+05 1.23331e+05 -7.71025e+05 -7.60642e+05 2.92236e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.99053e+02 3.74820e-06 Replica exchange at step 64000 time 128.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 2.412e+00 dE_Term = 2.412e+00 (kT) Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .42 .01 .04 .04 .09 .00 .02 .03 .03 Step Time 65000 130.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.94454e+02 1.17974e+03 1.52203e+03 1.79102e+02 4.28232e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.61851e+03 1.34636e+05 -9.34756e+03 -1.03449e+06 2.47327e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96310e+05 1.24484e+05 -7.71826e+05 -7.60633e+05 2.94969e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.81549e+02 3.82853e-06 Replica exchange at step 65000 time 130.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 5.644e-01 dE_Term = 5.644e-01 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 x 15 16 17 18 x 19 Repl pr .00 1.0 .00 .11 .00 .57 .15 .18 .01 .88 Step Time 66000 132.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.28597e+02 1.12702e+03 1.55121e+03 1.61992e+02 4.65106e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.64022e+03 1.36331e+05 -9.34756e+03 -1.03621e+06 2.52372e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96325e+05 1.23324e+05 -7.73001e+05 -7.60622e+05 2.92219e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -2.17941e+02 3.11560e-06 Replica exchange at step 66000 time 132.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = -1.129e+00 dE_Term = -1.129e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 x 14 15 16 17 18 19 Repl pr .02 .01 .00 .08 1.0 .01 .57 .03 .00 Step Time 67000 134.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.76868e+02 1.18803e+03 1.45095e+03 2.00069e+02 4.68309e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.62762e+03 1.35330e+05 -9.34756e+03 -1.03392e+06 2.39529e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95234e+05 1.22676e+05 -7.72557e+05 -7.60636e+05 2.90685e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.12124e+02 3.02534e-06 Replica exchange at step 67000 time 134.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 5.978e+00 dE_Term = 5.978e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 15 16 17 18 x 19 Repl pr .02 .22 .00 .00 1.0 .00 .50 .04 .00 1.0 Step Time 68000 136.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.53804e+02 1.19852e+03 1.52876e+03 1.95597e+02 4.72477e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.59504e+03 1.34642e+05 -9.34756e+03 -1.03381e+06 2.48416e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95591e+05 1.23848e+05 -7.71743e+05 -7.60614e+05 2.93462e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.73931e+02 3.54660e-06 Replica exchange at step 68000 time 136.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 6.516e+00 dE_Term = 6.516e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .00 .00 .00 .01 .00 .00 .20 .02 .00 Step Time 69000 138.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.20589e+02 1.21851e+03 1.50937e+03 1.79190e+02 4.72808e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.64021e+03 1.32574e+05 -9.34756e+03 -1.03127e+06 2.44427e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95160e+05 1.23890e+05 -7.71270e+05 -7.60602e+05 2.93561e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -6.03985e+02 3.07205e-06 Replica exchange at step 69000 time 138.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 2.309e-01 dE_Term = 2.309e-01 (kT) Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 x 11 12 x 13 14 15 16 x 17 18 x 19 Repl pr .01 .46 .03 .00 .19 .79 .90 .00 .28 .58 Step Time 70000 140.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.56410e+02 1.13979e+03 1.56801e+03 1.79232e+02 4.52717e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.66161e+03 1.33512e+05 -9.34756e+03 -1.03261e+06 2.42479e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95565e+05 1.23769e+05 -7.71796e+05 -7.60541e+05 2.93275e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.31696e+02 3.37659e-06 Replica exchange at step 70000 time 140.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 4.438e+00 dE_Term = 4.438e+00 (kT) Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .02 .61 .37 .08 .01 .23 .06 .01 .02 Step Time 71000 142.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.82805e+02 1.17636e+03 1.51892e+03 1.97795e+02 4.28283e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.53719e+03 1.33829e+05 -9.34756e+03 -1.03323e+06 2.46691e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95938e+05 1.23286e+05 -7.72652e+05 -7.60534e+05 2.92130e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.27882e+02 3.69890e-06 Replica exchange at step 71000 time 142.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = -6.927e-01 dE_Term = -6.927e-01 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 15 16 17 18 x 19 Repl pr .02 .36 .01 .02 .04 1.0 .68 .04 .00 1.0 Step Time 72000 144.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.80276e+02 1.11738e+03 1.49720e+03 1.69453e+02 4.86677e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.61126e+03 1.33143e+05 -9.34756e+03 -1.03242e+06 2.37129e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95992e+05 1.23547e+05 -7.72446e+05 -7.60578e+05 2.92747e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.98135e+02 3.17327e-06 Replica exchange at step 72000 time 144.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 5.901e-01 dE_Term = 5.901e-01 (kT) Repl ex 0 1 2 3 4 5 x 6 7 8 9 x 10 11 12 13 14 15 x 16 17 18 19 Repl pr .00 .00 1.0 .00 .55 .00 .00 .86 .01 Step Time 73000 146.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.80694e+02 1.23064e+03 1.49938e+03 1.76707e+02 4.71437e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.67904e+03 1.32680e+05 -9.34756e+03 -1.03115e+06 2.42964e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94954e+05 1.23198e+05 -7.71756e+05 -7.60515e+05 2.91921e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.35690e+02 3.08647e-06 Replica exchange at step 73000 time 146.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 5.336e+00 dE_Term = 5.336e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 x 19 Repl pr .00 1.0 .00 .00 .01 .00 .29 .04 .00 1.0 Step Time 74000 148.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.44331e+02 1.19440e+03 1.54307e+03 1.79485e+02 4.75202e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.61911e+03 1.34676e+05 -9.34756e+03 -1.03407e+06 2.51844e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95768e+05 1.23898e+05 -7.71870e+05 -7.60501e+05 2.93579e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.83529e+02 3.23603e-06 Replica exchange at step 74000 time 148.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 8.595e+00 dE_Term = 8.595e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .00 .01 .01 .00 .00 .01 .00 .00 .11 Step Time 75000 150.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.88339e+02 1.07901e+03 1.52911e+03 1.61414e+02 4.71376e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.69509e+03 1.33401e+05 -9.34756e+03 -1.03382e+06 2.38417e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.97059e+05 1.23476e+05 -7.73583e+05 -7.60511e+05 2.92579e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.10998e+02 3.53190e-06 Replica exchange at step 75000 time 150.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 5.798e+00 dE_Term = 5.798e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 x 19 Repl pr .01 .74 .03 .05 .00 .00 1.0 .04 .00 1.0 Step Time 76000 152.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.30573e+02 1.17016e+03 1.53146e+03 1.78973e+02 4.65612e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.55951e+03 1.34816e+05 -9.34756e+03 -1.03516e+06 2.49750e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96862e+05 1.23658e+05 -7.73204e+05 -7.60481e+05 2.93011e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.39713e+02 3.35059e-06 Replica exchange at step 76000 time 152.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 5.413e+00 dE_Term = 5.413e+00 (kT) Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .07 .14 1.0 .01 .00 .00 .00 .01 .02 Step Time 77000 154.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.00558e+02 1.15772e+03 1.53622e+03 1.78529e+02 4.69855e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.60586e+03 1.33250e+05 -9.34756e+03 -1.03164e+06 2.52342e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94870e+05 1.22639e+05 -7.72231e+05 -7.60450e+05 2.90597e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.63493e+02 3.03664e-06 Replica exchange at step 77000 time 154.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 6.747e+00 dE_Term = 6.747e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 x 17 18 x 19 Repl pr .00 .22 .00 .00 .00 .00 1.0 .01 .41 1.0 Step Time 78000 156.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.43712e+02 1.10993e+03 1.52037e+03 1.61913e+02 4.59560e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.61049e+03 1.34070e+05 -9.34756e+03 -1.03319e+06 2.47282e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95685e+05 1.23421e+05 -7.72264e+05 -7.60438e+05 2.92450e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.77426e+02 3.29361e-06 Replica exchange at step 78000 time 156.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 1.098e+01 dE_Term = 1.098e+01 (kT) Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .00 .00 .00 1.0 .00 .11 .00 .00 .00 Step Time 79000 158.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.58662e+02 1.12071e+03 1.55511e+03 1.71020e+02 4.45398e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.57434e+03 1.33965e+05 -9.34756e+03 -1.03444e+06 2.54373e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96956e+05 1.24436e+05 -7.72521e+05 -7.60442e+05 2.94854e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.04757e+02 3.56254e-06 Replica exchange at step 79000 time 158.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 3.771e+00 dE_Term = 3.771e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 x 13 14 15 16 17 18 19 Repl pr .00 1.0 .04 .02 1.0 .02 .61 .00 .02 .21 Step Time 80000 160.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.89802e+02 1.11809e+03 1.54183e+03 1.63542e+02 4.83221e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.63974e+03 1.35539e+05 -9.34756e+03 -1.03656e+06 2.51008e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.97519e+05 1.23594e+05 -7.73926e+05 -7.60418e+05 2.92858e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.03430e+02 3.38635e-06 Replica exchange at step 80000 time 160.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 2.822e+00 dE_Term = 2.822e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 16 17 18 19 Repl pr .13 .02 .05 .02 .06 .00 1.0 .00 .00 Step Time 81000 162.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.10171e+02 1.17787e+03 1.54330e+03 1.61529e+02 4.36474e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.57814e+03 1.32533e+05 -9.34756e+03 -1.03225e+06 2.49024e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96172e+05 1.23952e+05 -7.72220e+05 -7.60400e+05 2.93707e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -6.54875e+02 2.96267e-06 Replica exchange at step 81000 time 162.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 1.745e+00 dE_Term = 1.745e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 x 19 Repl pr .00 .23 .00 .37 .11 .17 .17 .00 .03 .60 Step Time 82000 164.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.30796e+02 1.20797e+03 1.52847e+03 1.60341e+02 4.66093e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.54168e+03 1.31855e+05 -9.34756e+03 -1.03170e+06 2.45088e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96404e+05 1.24593e+05 -7.71811e+05 -7.60384e+05 2.95227e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -7.05323e+02 3.39946e-06 Replica exchange at step 82000 time 164.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 1.385e+00 dE_Term = 1.385e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 x 16 17 18 19 Repl pr .00 .01 .00 .00 .25 1.0 .00 1.0 .14 Step Time 83000 166.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.82693e+02 1.08236e+03 1.55674e+03 1.67950e+02 4.75318e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.67182e+03 1.34203e+05 -9.34756e+03 -1.03375e+06 2.48802e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96066e+05 1.24589e+05 -7.71478e+05 -7.60390e+05 2.95216e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.70061e+02 3.22607e-06 Replica exchange at step 83000 time 166.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 6.593e+00 dE_Term = 6.593e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 15 16 17 18 x 19 Repl pr .00 .25 .00 1.0 1.0 .00 1.0 .00 .00 1.0 Step Time 84000 168.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.08374e+02 1.22195e+03 1.49578e+03 1.42619e+02 4.22744e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.58178e+03 1.34707e+05 -9.34756e+03 -1.03308e+06 2.49580e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94954e+05 1.23972e+05 -7.70982e+05 -7.60355e+05 2.93754e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.58346e+02 3.55419e-06 Replica exchange at step 84000 time 168.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 8.595e+00 dE_Term = 8.595e+00 (kT) Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .03 .61 .00 .00 .00 .19 .02 .01 .01 Step Time 85000 170.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.11612e+02 1.14103e+03 1.52900e+03 1.88259e+02 4.49073e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.54584e+03 1.33824e+05 -9.34756e+03 -1.03300e+06 2.52348e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95737e+05 1.23670e+05 -7.72068e+05 -7.60336e+05 2.93038e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.46927e+02 3.82402e-06 Replica exchange at step 85000 time 170.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = -4.105e-01 dE_Term = -4.105e-01 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 x 11 12 13 14 15 16 17 18 19 Repl pr .00 1.0 .00 .00 .00 1.0 .55 .00 .00 .21 Step Time 86000 172.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.69294e+02 1.17195e+03 1.46748e+03 1.75570e+02 4.62330e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.59295e+03 1.32461e+05 -9.34756e+03 -1.03269e+06 2.52344e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96816e+05 1.22982e+05 -7.73834e+05 -7.60467e+05 2.91409e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -6.55013e+02 3.88197e-06 Replica exchange at step 86000 time 172.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 5.567e+00 dE_Term = 5.567e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 x 12 13 14 15 16 17 18 19 Repl pr .19 .02 .00 1.0 .00 1.0 .00 .00 .01 Step Time 87000 174.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.84328e+02 1.13129e+03 1.46714e+03 1.85332e+02 4.68381e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.57363e+03 1.35168e+05 -9.34756e+03 -1.03569e+06 2.49814e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.97160e+05 1.23579e+05 -7.73582e+05 -7.60427e+05 2.92822e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.21412e+02 3.08631e-06 Replica exchange at step 87000 time 174.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 1.057e+01 dE_Term = 1.057e+01 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 x 19 Repl pr .00 .57 .21 .00 .05 .00 .07 .00 .13 .51 Step Time 88000 176.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.16547e+02 1.18211e+03 1.48140e+03 1.70323e+02 4.86801e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.69690e+03 1.35262e+05 -9.34756e+03 -1.03447e+06 2.54366e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95578e+05 1.22863e+05 -7.72715e+05 -7.60387e+05 2.91127e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.56677e+02 3.46403e-06 Replica exchange at step 88000 time 176.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 4.105e-01 dE_Term = 4.105e-01 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 x 16 17 18 19 Repl pr .00 .00 .00 .00 .66 .00 .00 1.0 .00 Step Time 89000 178.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.42532e+02 1.18102e+03 1.48298e+03 1.86483e+02 4.66343e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.49708e+03 1.34103e+05 -9.34756e+03 -1.03321e+06 2.47768e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95721e+05 1.24051e+05 -7.71670e+05 -7.60308e+05 2.93941e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.74873e+02 2.99236e-06 Replica exchange at step 89000 time 178.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = -3.592e-01 dE_Term = -3.592e-01 (kT) Repl ex 0 x 1 2 x 3 4 x 5 6 7 8 9 10 x 11 12 x 13 14 15 16 17 18 x 19 Repl pr .97 .84 .20 .00 .05 1.0 1.0 .00 .01 1.0 Step Time 90000 180.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.08020e+02 1.16318e+03 1.49407e+03 1.99951e+02 5.20268e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.72598e+03 1.34564e+05 -9.34756e+03 -1.03438e+06 2.45232e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96203e+05 1.23538e+05 -7.72665e+05 -7.60266e+05 2.92725e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.65538e+02 3.34909e-06 Replica exchange at step 90000 time 180.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 4.079e+00 dE_Term = 4.079e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 16 17 x 18 19 Repl pr .01 .00 .01 .25 .02 .00 .00 .00 1.0 Step Time 91000 182.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.08329e+02 1.11989e+03 1.51369e+03 1.64564e+02 4.88155e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.69255e+03 1.34130e+05 -9.34756e+03 -1.03335e+06 2.58905e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95596e+05 1.23845e+05 -7.71751e+05 -7.60250e+05 2.93453e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.31794e+02 2.95997e-06 Replica exchange at step 91000 time 182.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 3.258e+00 dE_Term = 3.258e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 x 19 Repl pr .44 .58 .00 .00 .02 .04 .38 .01 .00 .88 Step Time 92000 184.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.89918e+02 1.17632e+03 1.44617e+03 1.64984e+02 4.91320e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.65669e+03 1.32428e+05 -9.34756e+03 -1.03145e+06 2.48383e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95559e+05 1.22704e+05 -7.72855e+05 -7.60212e+05 2.90749e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -6.03863e+02 3.27370e-06 Replica exchange at step 92000 time 184.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 3.669e+00 dE_Term = 3.669e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 16 17 18 19 Repl pr .02 .00 .02 .01 .03 .09 .01 .18 .02 Step Time 93000 186.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.33570e+02 1.20637e+03 1.52777e+03 1.77084e+02 4.98022e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.69499e+03 1.33743e+05 -9.34756e+03 -1.03229e+06 2.40639e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94948e+05 1.23909e+05 -7.71038e+05 -7.60224e+05 2.93606e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.44268e+02 3.19812e-06 Replica exchange at step 93000 time 186.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 5.490e+00 dE_Term = 5.490e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .00 1.0 .00 .00 .00 .00 .18 .00 .00 .50 Step Time 94000 188.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.95790e+02 1.09949e+03 1.53632e+03 1.71812e+02 4.71218e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.63050e+03 1.34536e+05 -9.34756e+03 -1.03442e+06 2.48238e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96446e+05 1.23522e+05 -7.72923e+05 -7.60208e+05 2.92689e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.59438e+02 3.32830e-06 Replica exchange at step 94000 time 188.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 2.078e+00 dE_Term = 2.078e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .00 .00 .02 1.0 .13 .05 .01 .00 .00 Step Time 95000 190.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.01761e+02 1.32935e+03 1.52721e+03 1.65836e+02 4.62107e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.61901e+03 1.34011e+05 -9.34756e+03 -1.03224e+06 2.45903e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94610e+05 1.24097e+05 -7.70513e+05 -7.60191e+05 2.94050e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.02272e+02 3.04664e-06 Replica exchange at step 95000 time 190.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 9.236e-01 dE_Term = 9.236e-01 (kT) Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 x 17 18 x 19 Repl pr 1.0 .35 .00 .00 .00 .40 .50 .02 .29 1.0 Step Time 96000 192.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.07881e+02 1.22178e+03 1.53488e+03 1.91143e+02 4.60971e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.61859e+03 1.34136e+05 -9.34756e+03 -1.03283e+06 2.52053e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95085e+05 1.24528e+05 -7.70557e+05 -7.60169e+05 2.95072e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.98192e+02 3.34739e-06 Replica exchange at step 96000 time 192.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 9.108e+00 dE_Term = 9.108e+00 (kT) Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 x 16 17 18 19 Repl pr .07 1.0 .08 .04 .00 .00 .20 1.0 .01 Step Time 97000 194.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.73784e+02 1.25530e+03 1.51994e+03 1.79505e+02 4.76519e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.54770e+03 1.32230e+05 -9.34756e+03 -1.03120e+06 2.37652e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95584e+05 1.23835e+05 -7.71749e+05 -7.60155e+05 2.93431e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.95472e+02 2.99782e-06 Replica exchange at step 97000 time 194.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 4.900e+00 dE_Term = 4.900e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 x 7 8 x 9 10 11 12 x 13 14 15 16 17 18 x 19 Repl pr .42 1.0 .00 1.0 .00 .01 .72 .00 .00 1.0 Step Time 98000 196.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.88603e+02 1.21154e+03 1.52142e+03 1.75932e+02 4.73417e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.55816e+03 1.33183e+05 -9.34756e+03 -1.03152e+06 2.50273e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94858e+05 1.23246e+05 -7.71612e+05 -7.60121e+05 2.92034e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.05471e+02 3.18527e-06 Replica exchange at step 98000 time 196.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 6.234e+00 dE_Term = 6.234e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 x 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .00 .00 .01 1.0 .00 .00 .04 .01 .00 Step Time 99000 198.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.56831e+02 1.27733e+03 1.49780e+03 1.70961e+02 4.54170e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.54342e+03 1.33431e+05 -9.34756e+03 -1.03160e+06 2.42626e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94690e+05 1.23318e+05 -7.71373e+05 -7.60090e+05 2.92205e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.03062e+02 3.08193e-06 Replica exchange at step 99000 time 198.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 6.876e+00 dE_Term = 6.876e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 x 19 Repl pr .01 1.0 .04 .00 .01 .00 .44 .00 .42 .39 Step Time 100000 200.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.75083e+02 1.16908e+03 1.50338e+03 1.71336e+02 4.76809e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.60021e+03 1.33361e+05 -9.34756e+03 -1.03246e+06 2.48931e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95665e+05 1.23591e+05 -7.72074e+05 -7.60102e+05 2.92853e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.50875e+02 3.28487e-06 Replica exchange at step 100000 time 200.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 3.284e+00 dE_Term = 3.284e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 x 16 17 18 19 Repl pr .16 .03 .21 .01 .04 .48 .17 1.0 .04 Step Time 101000 202.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.04058e+02 1.18318e+03 1.50647e+03 1.73879e+02 4.67513e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.70880e+03 1.35107e+05 -9.34756e+03 -1.03491e+06 2.52252e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96188e+05 1.23695e+05 -7.72493e+05 -7.60105e+05 2.93099e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.82519e+02 3.26160e-06 Replica exchange at step 101000 time 202.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 4.182e+00 dE_Term = 4.182e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 x 13 14 15 16 17 18 x 19 Repl pr .00 1.0 .00 .00 1.0 .02 .45 .10 .01 1.0 Step Time 102000 204.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.24708e+02 1.15634e+03 1.51227e+03 1.86747e+02 4.70443e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.59712e+03 1.35385e+05 -9.34756e+03 -1.03570e+06 2.37891e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96931e+05 1.23319e+05 -7.73612e+05 -7.60040e+05 2.92208e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.45767e+02 4.19087e-06 Replica exchange at step 102000 time 204.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 9.569e+00 dE_Term = 9.569e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 x 16 17 18 19 Repl pr .01 .02 .00 .00 .00 .86 .01 1.0 .00 Step Time 103000 206.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.77585e+02 1.22854e+03 1.48751e+03 1.68919e+02 4.63179e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.53038e+03 1.32376e+05 -9.34756e+03 -1.03122e+06 2.49522e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95443e+05 1.24163e+05 -7.71280e+05 -7.60048e+05 2.94207e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -6.10218e+02 3.65298e-06 Replica exchange at step 103000 time 206.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 5.619e+00 dE_Term = 5.619e+00 (kT) Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 19 Repl pr 1.0 .54 .02 .00 .00 .00 1.0 .00 .01 .40 Step Time 104000 208.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.56381e+02 1.19983e+03 1.47634e+03 1.50110e+02 4.56441e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.67035e+03 1.34823e+05 -9.34756e+03 -1.03409e+06 2.49055e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95712e+05 1.22955e+05 -7.72757e+05 -7.60019e+05 2.91346e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.43054e+02 3.99612e-06 Replica exchange at step 104000 time 208.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 2.386e+00 dE_Term = 2.386e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 16 17 18 19 Repl pr .00 .00 .00 .00 .09 .03 1.0 .11 .02 Step Time 105000 210.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.33274e+02 1.22459e+03 1.50476e+03 1.68327e+02 4.62285e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.65423e+03 1.36285e+05 -9.34756e+03 -1.03637e+06 2.41268e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96574e+05 1.23637e+05 -7.72936e+05 -7.60007e+05 2.92962e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.05794e+02 3.40947e-06 Replica exchange at step 105000 time 210.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 6.183e+00 dE_Term = 6.183e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 x 19 Repl pr .01 .90 .00 .02 .06 .00 .58 .00 .04 .97 Step Time 106000 212.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.13106e+02 1.21220e+03 1.50511e+03 1.55569e+02 4.78702e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.58623e+03 1.35281e+05 -9.34756e+03 -1.03475e+06 2.47657e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95992e+05 1.24098e+05 -7.71894e+05 -7.59994e+05 2.94053e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.18834e+02 3.57267e-06 Replica exchange at step 106000 time 212.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 5.105e+00 dE_Term = 5.105e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 16 17 18 19 Repl pr .00 .46 .00 .05 .01 .08 .00 .01 .35 Step Time 107000 214.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.03225e+02 1.13411e+03 1.50823e+03 1.82079e+02 4.54928e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.63691e+03 1.34264e+05 -9.34756e+03 -1.03481e+06 2.44087e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.97131e+05 1.23822e+05 -7.73308e+05 -7.59991e+05 2.93400e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.12697e+02 3.23709e-06 Replica exchange at step 107000 time 214.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 6.414e+00 dE_Term = 6.414e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 x 19 Repl pr .00 .32 .00 .00 .00 .00 .20 .00 .03 1.0 Step Time 108000 216.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.24525e+02 1.15858e+03 1.53785e+03 1.88043e+02 4.53303e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.58431e+03 1.35690e+05 -9.34756e+03 -1.03508e+06 2.46396e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95926e+05 1.23963e+05 -7.71963e+05 -7.59977e+05 2.93733e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.12790e+02 3.28347e-06 Replica exchange at step 108000 time 216.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 2.155e+00 dE_Term = 2.155e+00 (kT) Repl ex 0 1 2 3 x 4 5 x 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .00 1.0 .05 .04 .12 .02 .01 .00 .09 Step Time 109000 218.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.27366e+02 1.22281e+03 1.52249e+03 1.57306e+02 4.42916e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.58715e+03 1.33739e+05 -9.34756e+03 -1.03298e+06 2.44271e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95782e+05 1.23988e+05 -7.71793e+05 -7.59951e+05 2.93793e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.72297e+02 3.35974e-06 Replica exchange at step 109000 time 218.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 1.101e+01 dE_Term = 1.101e+01 (kT) Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 x 19 Repl pr 1.0 .30 .00 .00 .58 .00 .84 .00 .00 .60 Step Time 110000 220.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.51554e+02 1.14861e+03 1.47134e+03 1.54087e+02 4.82551e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.60295e+03 1.34267e+05 -9.34756e+03 -1.03481e+06 2.46607e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.97210e+05 1.23261e+05 -7.73949e+05 -7.59946e+05 2.92069e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.63658e+02 3.53639e-06 Replica exchange at step 110000 time 220.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 2.668e+00 dE_Term = 2.668e+00 (kT) Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 16 17 18 19 Repl pr .01 1.0 .00 .01 .07 1.0 .01 .00 .01 Step Time 111000 222.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.27922e+02 1.17050e+03 1.51572e+03 1.60854e+02 4.78826e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.56650e+03 1.33563e+05 -9.34756e+03 -1.03283e+06 2.50040e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95793e+05 1.23281e+05 -7.72512e+05 -7.59910e+05 2.92116e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.98154e+02 3.58416e-06 Replica exchange at step 111000 time 222.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 6.157e+00 dE_Term = 6.157e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 x 15 16 17 18 x 19 Repl pr .03 .49 .00 .00 .01 .00 .70 .49 .05 .54 Step Time 112000 224.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.81317e+02 1.14113e+03 1.49157e+03 1.48300e+02 4.84033e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.62296e+03 1.33479e+05 -9.34756e+03 -1.03242e+06 2.52305e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95494e+05 1.23848e+05 -7.71646e+05 -7.59924e+05 2.93462e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.64986e+02 4.80781e-06 Replica exchange at step 112000 time 224.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 5.080e+00 dE_Term = 5.080e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .02 .00 .01 .00 .01 .10 .04 .04 .00 Step Time 113000 226.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.47187e+02 1.24277e+03 1.52348e+03 1.70627e+02 4.52366e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.57325e+03 1.35082e+05 -9.34756e+03 -1.03491e+06 2.50228e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96268e+05 1.24485e+05 -7.71782e+05 -7.59894e+05 2.94971e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.01038e+02 3.57089e-06 Replica exchange at step 113000 time 226.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 4.875e-01 dE_Term = 4.875e-01 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 x 11 12 x 13 14 15 16 17 18 x 19 Repl pr .00 .75 .00 .00 1.0 .61 1.0 .04 .00 1.0 Step Time 114000 228.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.22445e+02 1.18075e+03 1.52902e+03 1.55127e+02 4.50760e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.66929e+03 1.34458e+05 -9.34756e+03 -1.03390e+06 2.53538e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95844e+05 1.23513e+05 -7.72331e+05 -7.59938e+05 2.92667e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.36452e+02 3.54209e-06 Replica exchange at step 114000 time 228.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 5.028e+00 dE_Term = 5.028e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 16 17 18 19 Repl pr .00 .00 .10 .01 .01 .46 .00 .00 .02 Step Time 115000 230.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.64842e+02 1.24122e+03 1.50972e+03 1.79297e+02 4.75352e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.65490e+03 1.35336e+05 -9.34756e+03 -1.03455e+06 2.52023e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95516e+05 1.23732e+05 -7.71784e+05 -7.59914e+05 2.93187e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.45634e+02 2.97608e-06 Replica exchange at step 115000 time 230.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 6.414e-01 dE_Term = 6.414e-01 (kT) Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 19 Repl pr .00 .95 .61 .79 .05 .53 1.0 .19 .03 .20 Step Time 116000 232.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.09395e+02 1.19776e+03 1.54084e+03 1.72723e+02 4.86192e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.59873e+03 1.32735e+05 -9.34756e+03 -1.03225e+06 2.39211e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96063e+05 1.23895e+05 -7.72168e+05 -7.59891e+05 2.93573e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.84668e+02 2.99360e-06 Replica exchange at step 116000 time 232.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 5.439e+00 dE_Term = 5.439e+00 (kT) Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .00 1.0 .07 .00 .00 .01 .01 .00 .02 Step Time 117000 234.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.75945e+02 1.19511e+03 1.55707e+03 1.75799e+02 4.52654e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.65232e+03 1.35357e+05 -9.34756e+03 -1.03533e+06 2.53543e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96274e+05 1.24661e+05 -7.71612e+05 -7.59880e+05 2.95388e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.73807e+02 3.27458e-06 Replica exchange at step 117000 time 234.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 6.722e+00 dE_Term = 6.722e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 x 19 Repl pr .03 .28 .00 .02 .01 .00 1.0 .05 .00 1.0 Step Time 118000 236.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.48317e+02 1.13217e+03 1.54553e+03 1.81640e+02 4.44699e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.64086e+03 1.33564e+05 -9.34756e+03 -1.03512e+06 2.54460e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.98061e+05 1.23443e+05 -7.74618e+05 -7.59873e+05 2.92501e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -6.38661e+02 3.17739e-06 Replica exchange at step 118000 time 236.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 4.336e+00 dE_Term = 4.336e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 16 17 18 19 Repl pr .00 .01 .00 .17 .01 .00 .53 .02 .00 Step Time 119000 238.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.02406e+02 1.22108e+03 1.57528e+03 1.72625e+02 4.59371e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.65920e+03 1.34617e+05 -9.34756e+03 -1.03325e+06 2.49969e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94992e+05 1.24095e+05 -7.70897e+05 -7.59854e+05 2.94047e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.27126e+02 3.59442e-06 Replica exchange at step 119000 time 238.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 5.542e+00 dE_Term = 5.542e+00 (kT) Repl ex 0 x 1 2 x 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr 1.0 1.0 .02 .01 .04 .00 .37 .01 .00 .21 Step Time 120000 240.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.47718e+02 1.16105e+03 1.54101e+03 1.68694e+02 4.98324e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.72659e+03 1.34699e+05 -9.34756e+03 -1.03476e+06 2.41003e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96453e+05 1.22902e+05 -7.73552e+05 -7.59821e+05 2.91219e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.69909e+02 3.09155e-06 Replica exchange at step 120000 time 240.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 8.646e+00 dE_Term = 8.646e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 16 17 18 19 Repl pr .00 .07 .00 .02 .00 .32 .84 .00 .00 Step Time 121000 242.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.41657e+02 1.13431e+03 1.56753e+03 1.53902e+02 4.88105e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.72580e+03 1.34575e+05 -9.34756e+03 -1.03459e+06 2.48006e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96371e+05 1.23168e+05 -7.73203e+05 -7.59818e+05 2.91850e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.54607e+02 3.25026e-06 Replica exchange at step 121000 time 242.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 1.898e+00 dE_Term = 1.898e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 x 13 14 x 15 16 x 17 18 x 19 Repl pr .10 .86 .00 1.0 .01 .15 1.0 .36 .90 .90 Step Time 122000 244.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.88108e+02 1.07630e+03 1.55213e+03 1.62451e+02 4.46993e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.75927e+03 1.33407e+05 -9.34756e+03 -1.03335e+06 2.47895e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96422e+05 1.22663e+05 -7.73758e+05 -7.59800e+05 2.90654e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.75833e+02 3.27628e-06 Replica exchange at step 122000 time 244.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 5.644e+00 dE_Term = 5.644e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .01 .00 .00 .02 .00 .28 .00 .01 .01 Step Time 123000 246.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.35494e+02 1.21998e+03 1.51030e+03 1.78815e+02 4.44189e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.68632e+03 1.34993e+05 -9.34756e+03 -1.03576e+06 2.50875e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.97133e+05 1.23937e+05 -7.73197e+05 -7.59782e+05 2.93671e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.50405e+02 3.57473e-06 Replica exchange at step 123000 time 246.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 8.235e+00 dE_Term = 8.235e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 19 Repl pr .09 .77 .02 .02 .02 .00 .90 .04 .03 .17 Step Time 124000 248.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.71372e+02 1.12997e+03 1.51995e+03 1.70869e+02 4.52614e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.70410e+03 1.35578e+05 -9.34756e+03 -1.03514e+06 2.46197e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96098e+05 1.23346e+05 -7.72752e+05 -7.59765e+05 2.92272e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.24906e+02 3.35533e-06 Replica exchange at step 124000 time 248.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 1.026e+00 dE_Term = 1.026e+00 (kT) Repl ex 0 1 x 2 3 4 5 6 7 8 9 10 11 12 13 14 15 x 16 17 18 19 Repl pr 1.0 .02 .02 .00 .36 .58 .00 1.0 .14 Step Time 125000 250.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.70157e+02 1.20188e+03 1.53294e+03 1.62434e+02 4.35914e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.65693e+03 1.33896e+05 -9.34756e+03 -1.03404e+06 2.46609e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96663e+05 1.23304e+05 -7.73359e+05 -7.59737e+05 2.92171e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.34473e+02 3.45997e-06 Replica exchange at step 125000 time 250.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 1.052e+00 dE_Term = 1.052e+00 (kT) Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 15 16 17 18 x 19 Repl pr .03 .21 .13 .01 .04 .35 .57 .01 .03 .77 Step Time 126000 252.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.16554e+02 1.22289e+03 1.53031e+03 1.60198e+02 4.88546e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.69276e+03 1.31527e+05 -9.34756e+03 -1.02944e+06 2.48196e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94264e+05 1.22992e+05 -7.71272e+05 -7.59740e+05 2.91432e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -6.54885e+02 3.24526e-06 Replica exchange at step 126000 time 252.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 9.646e+00 dE_Term = 9.646e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 x 16 17 18 19 Repl pr .02 .01 .50 .03 .00 .14 .00 1.0 .00 Step Time 127000 254.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.60864e+02 1.18706e+03 1.53222e+03 1.76035e+02 4.69134e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.68795e+03 1.35494e+05 -9.34756e+03 -1.03475e+06 2.46250e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95727e+05 1.23252e+05 -7.72475e+05 -7.59721e+05 2.92049e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -2.84740e+02 3.66914e-06 Replica exchange at step 127000 time 254.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 1.278e+01 dE_Term = 1.278e+01 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 15 16 17 18 x 19 Repl pr .44 1.0 .00 .00 1.0 .00 .25 .02 .53 .90 Step Time 128000 256.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.91760e+02 1.14158e+03 1.57356e+03 1.75828e+02 4.44295e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.69471e+03 1.35100e+05 -9.34756e+03 -1.03440e+06 2.49565e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95729e+05 1.25431e+05 -7.70298e+05 -7.59723e+05 2.97213e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.58057e+02 3.73852e-06 Replica exchange at step 128000 time 256.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 2.822e+00 dE_Term = 2.822e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .00 .01 .01 .13 .06 .07 .00 .14 .00 Step Time 129000 258.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.13266e+02 1.18964e+03 1.57281e+03 1.63621e+02 4.45221e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.61141e+03 1.34547e+05 -9.34756e+03 -1.03363e+06 2.37686e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95654e+05 1.23662e+05 -7.71992e+05 -7.59695e+05 2.93020e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.46767e+02 3.58768e-06 Replica exchange at step 129000 time 258.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 4.464e+00 dE_Term = 4.464e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 x 19 Repl pr .01 .07 .00 .01 .00 .01 .49 .00 .00 .45 Step Time 130000 260.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.24906e+02 1.10883e+03 1.55533e+03 1.83818e+02 4.47771e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.65810e+03 1.34925e+05 -9.34756e+03 -1.03570e+06 2.43238e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.97313e+05 1.23589e+05 -7.73724e+05 -7.59670e+05 2.92848e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.48561e+02 3.50494e-06 Replica exchange at step 130000 time 260.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 5.259e+00 dE_Term = 5.259e+00 (kT) Repl ex 0 1 2 3 x 4 5 6 7 8 9 10 11 x 12 13 14 15 16 17 18 19 Repl pr .00 .03 .00 .00 .01 .05 .03 .00 .01 Step Time 131000 262.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.20026e+02 1.19118e+03 1.58485e+03 1.60701e+02 4.58587e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.66093e+03 1.35601e+05 -9.34756e+03 -1.03558e+06 2.41710e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96436e+05 1.23669e+05 -7.72767e+05 -7.59661e+05 2.93037e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.10481e+02 2.83565e-06 Replica exchange at step 131000 time 262.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 7.183e+00 dE_Term = 7.183e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 x 13 14 15 16 17 18 x 19 Repl pr .00 .81 .00 .44 .06 .00 .90 .53 .06 1.0 Step Time 132000 264.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.72734e+02 1.29806e+03 1.58724e+03 1.73834e+02 4.46861e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.70040e+03 1.34861e+05 -9.34756e+03 -1.03353e+06 2.54659e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94795e+05 1.24316e+05 -7.70479e+05 -7.59627e+05 2.94569e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.44696e+02 3.22256e-06 Replica exchange at step 132000 time 264.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 4.054e+00 dE_Term = 4.054e+00 (kT) Repl ex 0 1 2 3 4 5 x 6 7 8 9 10 11 x 12 13 14 15 16 17 x 18 19 Repl pr .00 .01 1.0 .16 .02 1.0 .09 .08 1.0 Step Time 133000 266.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.81837e+02 1.18920e+03 1.57128e+03 1.52283e+02 4.82325e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.72027e+03 1.35064e+05 -9.34756e+03 -1.03514e+06 2.46338e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96360e+05 1.23515e+05 -7.72845e+05 -7.59613e+05 2.92673e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.51800e+02 3.45991e-06 Replica exchange at step 133000 time 266.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = -4.618e-01 dE_Term = -4.618e-01 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 x 11 12 x 13 14 15 16 17 18 19 Repl pr .01 .13 .00 .01 .01 1.0 1.0 .01 .03 .18 Step Time 134000 268.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.74120e+02 1.13077e+03 1.54055e+03 1.94763e+02 4.61299e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.59424e+03 1.35000e+05 -9.34756e+03 -1.03395e+06 2.55012e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95351e+05 1.23698e+05 -7.71652e+05 -7.59601e+05 2.93106e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.40954e+02 3.31875e-06 Replica exchange at step 134000 time 268.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 1.001e+00 dE_Term = 1.001e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 16 17 18 19 Repl pr .03 .00 .05 .09 .37 .00 .03 .01 .01 Step Time 135000 270.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.51345e+02 1.21881e+03 1.48439e+03 1.82089e+02 4.38325e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.59739e+03 1.34170e+05 -9.34756e+03 -1.03355e+06 2.51596e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95843e+05 1.24057e+05 -7.71786e+05 -7.59576e+05 2.93955e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.82485e+02 3.25324e-06 Replica exchange at step 135000 time 270.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 4.926e+00 dE_Term = 4.926e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 x 19 Repl pr .00 1.0 .01 .48 .03 .01 .50 .42 .06 1.0 Step Time 136000 272.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.31237e+02 1.15766e+03 1.49225e+03 1.74497e+02 4.72193e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.57775e+03 1.33611e+05 -9.34756e+03 -1.03204e+06 2.51416e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94956e+05 1.23717e+05 -7.71239e+05 -7.59549e+05 2.93150e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.25661e+02 3.20294e-06 Replica exchange at step 136000 time 272.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 4.233e+00 dE_Term = 4.233e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .00 .03 .11 .00 .01 .00 .00 .00 .00 Step Time 137000 274.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.02648e+02 1.19892e+03 1.55628e+03 1.83134e+02 4.96970e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.67613e+03 1.33559e+05 -9.34756e+03 -1.03122e+06 2.52222e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.93971e+05 1.23423e+05 -7.70548e+05 -7.59521e+05 2.92454e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.25912e+02 3.38984e-06 Replica exchange at step 137000 time 274.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 1.822e+00 dE_Term = 1.822e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 x 17 18 19 Repl pr .03 1.0 .03 .21 .00 .16 .42 .03 .02 .20 Step Time 138000 276.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.24628e+02 1.19838e+03 1.49840e+03 1.95617e+02 4.68549e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.64361e+03 1.34070e+05 -9.34756e+03 -1.03279e+06 2.48664e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95152e+05 1.22533e+05 -7.72619e+05 -7.59507e+05 2.90345e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.55974e+02 2.74633e-06 Replica exchange at step 138000 time 276.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 3.592e+00 dE_Term = 3.592e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .03 .01 .10 .00 .03 .01 .00 .01 .00 Step Time 139000 278.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.99029e+02 1.12152e+03 1.54138e+03 1.67618e+02 4.77960e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.53912e+03 1.35344e+05 -9.34756e+03 -1.03397e+06 2.47302e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95256e+05 1.22815e+05 -7.72441e+05 -7.59493e+05 2.91013e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.31956e+02 3.53620e-06 Replica exchange at step 139000 time 278.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 3.438e+00 dE_Term = 3.438e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 x 19 Repl pr .28 1.0 .00 .00 .00 .03 .81 .00 .12 .35 Step Time 140000 280.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.18730e+02 1.16999e+03 1.52027e+03 1.83671e+02 4.81107e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.55743e+03 1.36420e+05 -9.34756e+03 -1.03693e+06 2.53547e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.97086e+05 1.22841e+05 -7.74246e+05 -7.59485e+05 2.91075e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -2.35352e+02 3.09564e-06 Replica exchange at step 140000 time 280.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = -1.078e+00 dE_Term = -1.078e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 x 8 9 x 10 11 12 13 14 15 16 17 18 19 Repl pr .02 .00 .00 1.0 1.0 .04 .01 .00 .00 Step Time 141000 282.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.75584e+02 1.20549e+03 1.50269e+03 1.84145e+02 4.63494e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.63530e+03 1.33981e+05 -9.34756e+03 -1.03332e+06 2.44058e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95876e+05 1.22908e+05 -7.72968e+05 -7.59500e+05 2.91235e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.08462e+02 3.34891e-06 Replica exchange at step 141000 time 282.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 2.437e+00 dE_Term = 2.437e+00 (kT) Repl ex 0 1 2 x 3 4 x 5 6 7 8 9 10 11 12 13 14 x 15 16 17 18 x 19 Repl pr .00 .61 1.0 .00 .00 .09 .44 .45 .00 .60 Step Time 142000 284.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.05903e+02 1.24086e+03 1.50838e+03 1.69291e+02 4.57755e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.57297e+03 1.34441e+05 -9.34756e+03 -1.03507e+06 2.53325e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.97086e+05 1.24337e+05 -7.72749e+05 -7.59512e+05 2.94620e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.74809e+02 3.02363e-06 Replica exchange at step 142000 time 284.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 2.309e+00 dE_Term = 2.309e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 x 14 15 16 17 18 19 Repl pr .00 .01 .00 .31 .10 .11 .54 .00 .04 Step Time 143000 286.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.29477e+02 1.18728e+03 1.49872e+03 1.70869e+02 4.69539e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.53798e+03 1.31361e+05 -9.34756e+03 -1.03094e+06 2.49256e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96143e+05 1.23229e+05 -7.72914e+05 -7.59482e+05 2.91995e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -7.87771e+02 3.04833e-06 Replica exchange at step 143000 time 286.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 6.876e+00 dE_Term = 6.876e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 x 7 8 9 10 11 12 13 14 x 15 16 17 18 x 19 Repl pr .01 .46 .00 1.0 .00 .00 .24 .41 .00 1.0 Step Time 144000 288.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.53000e+02 1.20027e+03 1.47544e+03 1.74099e+02 4.65746e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.54245e+03 1.34186e+05 -9.34756e+03 -1.03409e+06 2.42367e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96520e+05 1.23386e+05 -7.73134e+05 -7.59455e+05 2.92367e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.56546e+02 3.31595e-06 Replica exchange at step 144000 time 288.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 5.926e+00 dE_Term = 5.926e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .00 .00 .00 .15 .00 .01 .00 .01 .00 Step Time 145000 290.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.11078e+02 1.16239e+03 1.50498e+03 1.85253e+02 4.86248e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.55895e+03 1.36152e+05 -9.34756e+03 -1.03597e+06 2.44853e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96407e+05 1.23155e+05 -7.73252e+05 -7.59411e+05 2.91820e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -1.99862e+02 3.27191e-06 Replica exchange at step 145000 time 290.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 2.976e+00 dE_Term = 2.976e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 19 Repl pr .72 1.0 .00 .07 .00 .05 .36 .15 .02 .27 Step Time 146000 292.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.62120e+02 1.17445e+03 1.55183e+03 1.83346e+02 4.87972e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.58036e+03 1.35475e+05 -9.34756e+03 -1.03524e+06 2.40069e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96375e+05 1.24007e+05 -7.72368e+05 -7.59458e+05 2.93837e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.09053e+02 3.48160e-06 Replica exchange at step 146000 time 292.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 3.361e+00 dE_Term = 3.361e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .00 .04 .01 .00 .03 .03 .00 .04 .00 Step Time 147000 294.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.11976e+02 1.17456e+03 1.50005e+03 1.71067e+02 4.63961e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.56526e+03 1.35477e+05 -9.34756e+03 -1.03515e+06 2.47207e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96266e+05 1.23989e+05 -7.72277e+05 -7.59431e+05 2.93794e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.61916e+02 3.52740e-06 Replica exchange at step 147000 time 294.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 2.617e+00 dE_Term = 2.617e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 x 9 10 11 12 x 13 14 15 16 17 18 19 Repl pr .00 .49 .00 .00 1.0 .07 1.0 .00 .01 .46 Step Time 148000 296.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.59760e+02 1.17477e+03 1.51616e+03 1.95814e+02 4.66779e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.60808e+03 1.36096e+05 -9.34756e+03 -1.03522e+06 2.44098e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95611e+05 1.23882e+05 -7.71729e+05 -7.59391e+05 2.93541e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -1.74367e+02 3.34892e-06 Replica exchange at step 148000 time 296.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = -6.157e-01 dE_Term = -6.157e-01 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 x 10 11 12 13 14 15 16 17 18 19 Repl pr .04 .00 .00 .03 1.0 .00 .00 .01 .00 Step Time 149000 298.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.99155e+02 1.12378e+03 1.48695e+03 1.92936e+02 4.60783e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.53950e+03 1.33002e+05 -9.34756e+03 -1.03132e+06 2.43483e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95027e+05 1.23759e+05 -7.71268e+05 -7.59519e+05 2.93249e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -5.89659e+02 3.02018e-06 Replica exchange at step 149000 time 298.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 4.156e+00 dE_Term = 4.156e+00 (kT) Repl ex 0 x 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 19 Repl pr .55 .53 .01 .23 .03 .02 .49 .01 .02 .37 Step Time 150000 300.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.27292e+02 1.26011e+03 1.47728e+03 1.70042e+02 4.56710e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.53633e+03 1.34871e+05 -9.34756e+03 -1.03547e+06 2.49125e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.97124e+05 1.23654e+05 -7.73470e+05 -7.59478e+05 2.93000e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.36981e+02 3.12221e-06 Replica exchange at step 150000 time 300.00000 Repl 9 <-> 10 dE_term = 0.000e+00 (kT) dplumed = 4.079e+00 dE_Term = 4.079e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 x 12 13 14 15 16 17 x 18 19 Repl pr .00 .00 .00 .01 .02 1.0 .00 .12 .02 Step Time 151000 302.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.32555e+02 1.04582e+03 1.52929e+03 1.77360e+02 4.75815e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.53196e+03 1.36439e+05 -9.34756e+03 -1.03756e+06 2.40726e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.97864e+05 1.23624e+05 -7.74240e+05 -7.59452e+05 2.92929e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.29296e+02 3.03591e-06 Replica exchange at step 151000 time 302.00000 Repl 10 <-> 11 dE_term = -0.000e+00 (kT) dplumed = 8.877e+00 dE_Term = 8.877e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 x 13 14 15 16 17 18 x 19 Repl pr .02 .27 .00 .00 .00 .00 1.0 .45 .00 .97 Step Time 152000 304.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.75698e+02 1.20903e+03 1.51955e+03 1.69239e+02 4.56714e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.53569e+03 1.34915e+05 -9.34756e+03 -1.03368e+06 2.48017e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95263e+05 1.23037e+05 -7.72226e+05 -7.59428e+05 2.91538e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.02432e+02 3.40085e-06 Replica exchange at step 152000 time 304.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 3.848e+00 dE_Term = 3.848e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .00 .00 .01 .01 .02 .01 .00 .00 .00 Step Time 153000 306.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 5.03083e+02 1.12092e+03 1.52224e+03 1.69901e+02 4.49756e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.55240e+03 1.32293e+05 -9.34756e+03 -1.03143e+06 2.42985e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95738e+05 1.23515e+05 -7.72223e+05 -7.59417e+05 2.92673e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -6.26924e+02 3.43375e-06 Replica exchange at step 153000 time 306.00000 Repl 10 <-> 11 dE_term = 0.000e+00 (kT) dplumed = 7.081e+00 dE_Term = 7.081e+00 (kT) Repl ex 0 1 2 x 3 4 5 6 7 8 x 9 10 11 12 13 14 15 16 17 18 x 19 Repl pr .00 .58 .20 .00 1.0 .00 .60 .00 .00 1.0 Step Time 154000 308.00000 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 3.94340e+02 1.17230e+03 1.51327e+03 1.67407e+02 4.92043e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.65885e+03 1.34142e+05 -9.34756e+03 -1.03369e+06 2.37739e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.96120e+05 1.23456e+05 -7.72664e+05 -7.59413e+05 2.92532e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -3.91243e+02 3.07432e-06 Replica exchange at step 154000 time 308.00000 Repl 9 <-> 10 dE_term = -0.000e+00 (kT) dplumed = 7.671e+00 dE_Term = 7.671e+00 (kT) Repl ex 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl pr .00 .00 .00 .00 .00 .28 .01 .00 .00 Step Time 155000 310.00000 Writing checkpoint, step 155000 at Wed Mar 22 10:59:56 2023 Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.57123e+02 1.32803e+03 1.52858e+03 1.71139e+02 4.84294e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.57526e+03 1.32308e+05 -9.34756e+03 -1.03010e+06 2.46926e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.94128e+05 1.24637e+05 -7.69491e+05 -7.59407e+05 2.95330e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -6.04532e+02 4.23278e-06 Cannot report drift of the conserved energy quantity because simulations share state <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 155001 steps using 1551 frames Energies (kJ/mol) Bond Angle Proper Dih. Improper Dih. LJ-14 4.19320e+02 1.18815e+03 1.53044e+03 1.77009e+02 4.63964e+02 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) Coul. recip. 6.60597e+03 1.34265e+05 -9.34756e+03 -1.03354e+06 2.49816e+03 Potential Kinetic En. Total Energy Conserved En. Temperature -8.95742e+05 1.23667e+05 -7.72075e+05 -7.60460e+05 2.93033e+02 Pres. DC (bar) Pressure (bar) Constr. rmsd -3.01392e+02 -4.42262e+02 0.00000e+00 Total Virial (kJ/mol) 4.82258e+04 -3.28189e+01 8.52920e+01 -3.26793e+01 4.81725e+04 1.24806e+02 8.49324e+01 1.24246e+02 4.78627e+04 Pressure (bar) -4.51697e+02 1.92782e+00 -6.66935e+00 1.91882e+00 -4.47502e+02 -8.54582e+00 -6.64618e+00 -8.50970e+00 -4.27586e+02 T-Protein T-non-Protein 2.93249e+02 2.93030e+02 P P - P M E L O A D B A L A N C I N G PP/PME load balancing changed the cut-off and PME settings: particle-particle PME rcoulomb rlist grid spacing 1/beta initial 1.000 nm 1.003 nm 60 60 60 0.150 nm 0.320 nm final 1.172 nm 1.175 nm 48 48 48 0.188 nm 0.375 nm cost-ratio 1.61 0.51 (note that these numbers concern only part of the total PP and PME load) Replica exchange statistics Repl 154 attempts, 77 odd, 77 even Repl average probabilities: Repl 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl .20 .09 .65 .16 .12 .12 .12 .18 .16 .14 .18 .24 .63 .13 .14 .18 .12 .12 .71 Repl number of exchanges: Repl 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl 13 4 50 12 9 9 8 14 12 9 13 19 47 8 13 13 11 10 55 Repl average number of exchanges: Repl 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Repl .17 .05 .65 .16 .12 .12 .10 .18 .16 .12 .17 .25 .61 .10 .17 .17 .14 .13 .71 Repl Empirical Transition Matrix Repl 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Repl 0.9156 0.0844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0 Repl 0.0844 0.8896 0.0260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 Repl 0.0000 0.0260 0.6494 0.3247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 Repl 0.0000 0.0000 0.3247 0.5974 0.0779 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3 Repl 0.0000 0.0000 0.0000 0.0779 0.8636 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 Repl 0.0000 0.0000 0.0000 0.0000 0.0584 0.8831 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5 Repl 0.0000 0.0000 0.0000 0.0000 0.0000 0.0584 0.8896 0.0519 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 Repl 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0519 0.8571 0.0909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 Repl 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0909 0.8312 0.0779 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 Repl 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0779 0.8636 0.0584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9 Repl 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0584 0.8571 0.0844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 Repl 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0844 0.7922 0.1234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11 Repl 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1234 0.5714 0.3052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12 Repl 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3052 0.6429 0.0519 0.0000 0.0000 0.0000 0.0000 0.0000 13 Repl 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0519 0.8636 0.0844 0.0000 0.0000 0.0000 0.0000 14 Repl 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0844 0.8312 0.0844 0.0000 0.0000 0.0000 15 Repl 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0844 0.8442 0.0714 0.0000 0.0000 16 Repl 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0714 0.8636 0.0649 0.0000 17 Repl 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0649 0.5779 0.3571 18 Repl 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3571 0.6429 19 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 19121.767328 172095.906 0.0 NxN Ewald Elec. + LJ [F] 15444500.300288 1019337019.819 98.1 NxN Ewald Elec. + LJ [V&F] 171597.174976 18360897.722 1.8 1,4 nonbonded interactions 240.490250 21644.123 0.0 Shift-X 147.425817 884.555 0.0 Bonds 46.856810 2764.552 0.0 Angles 166.171005 27916.729 0.0 Propers 272.452180 62391.549 0.0 Impropers 46.546500 9681.672 0.0 Virial 114.801060 2066.419 0.0 Stop-CM 104.362137 1043.621 0.0 Calc-Ekin 2087.511888 56362.821 0.0 Lincs 43.400280 2604.017 0.0 Lincs-Mat 232.501500 930.006 0.0 Constraint-V 7841.655591 70574.900 0.0 Constraint-Vir 78.032361 1872.777 0.0 Settle 2584.951677 956432.120 0.1 Virtual Site 3 2615.954220 96790.306 0.0 ----------------------------------------------------------------------------- Total 1039183973.614 100.0 ----------------------------------------------------------------------------- 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 4 OpenMP threads Computing: Num Num Call Wall time Giga-Cycles Ranks Threads Count (s) total sum % ----------------------------------------------------------------------------- Vsite constr. 1 4 155001 53.877 495.669 15.1 Neighbor search 1 4 2191 39.306 361.614 11.0 Launch GPU ops. 1 4 155155 23.612 217.234 6.6 Force 1 4 155155 21.760 200.191 6.1 Wait PME GPU gather 1 4 155155 4.278 39.360 1.2 Reduce GPU PME F 1 4 155155 15.055 138.507 4.2 Wait GPU NB local 3.872 35.625 1.1 NB X/F buffer ops. 1 4 308119 60.780 559.177 17.0 Vsite spread 1 4 156860 14.318 131.728 4.0 Write traj. 1 4 156 0.639 5.878 0.2 Update 1 4 155001 30.376 279.463 8.5 Constraints 1 4 155001 38.202 351.461 10.7 Rest 51.099 470.114 14.3 ----------------------------------------------------------------------------- Total 357.174 3286.019 100.0 ----------------------------------------------------------------------------- NOTE: 11 % of the run time was spent in pair search, you might want to increase nstlist (this has no effect on accuracy) Core t (s) Wall t (s) (%) Time: 1428.695 357.174 400.0 (ns/day) (hour/ns) Performance: 74.989 0.320 Finished mdrun on rank 0 Wed Mar 22 10:59:57 2023 PLUMED: Cycles Total Average Minimum Maximum PLUMED: 1 3.780200 3.780200 3.780200 3.780200 PLUMED: 1 Prepare dependencies 155309 0.037284 0.000000 0.000000 0.000016 PLUMED: 3 Waiting for data 154 0.000906 0.000006 0.000004 0.000022