Log file opened on Thu Oct 29 13:46:13 2015 Host: etna.ii.uib.no pid: 4275 nodeid: 0 nnodes: 1 Gromacs version: VERSION 4.6.6 Precision: single Memory model: 64 bit MPI library: thread_mpi OpenMP support: enabled GPU support: disabled invsqrt routine: gmx_software_invsqrt(x) CPU acceleration: AVX_256 FFT library: fftpack (built-in) Large file support: enabled RDTSCP usage: enabled Built on: Wed Aug 13 11:30:34 CEST 2014 Built by: venken@etna.ii.uib.no [CMAKE] Build OS/arch: Linux 2.6.32-431.11.2.el6.x86_64 x86_64 Build CPU vendor: GenuineIntel Build CPU brand: Intel(R) Xeon(R) CPU E5-2609 v2 @ 2.50GHz Build CPU family: 6 Model: 62 Stepping: 4 Build CPU features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic C compiler: /usr/bin/cc GNU cc (GCC) 4.4.7 20120313 (Red Hat 4.4.7-4) C compiler flags: -mavx -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wall -Wno-unused -Wunused-value -fomit-frame-pointer -funroll-all-loops -O3 -DNDEBUG :-) G R O M A C S (-: Georgetown Riga Oslo Madrid Amsterdam Chisinau Stockholm :-) VERSION 4.6.6 (-: Contributions from Mark Abraham, Emile Apol, Rossen Apostolov, Herman J.C. Berendsen, Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra, Gerrit Groenhof, Christoph Junghans, Peter Kasson, Carsten Kutzner, Per Larsson, Pieter Meulenhoff, Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz, Michael Shirts, Alfons Sijbers, Peter Tieleman, Berk Hess, David van der Spoel, and Erik Lindahl. Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2012,2013, The GROMACS development team at Uppsala University & The Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. This program 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. :-) mdrun (-: ++++ 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 = steep nsteps = 50000 init-step = 0 cutoff-scheme = Group ns_type = Grid nstlist = 1 ndelta = 2 nstcomm = 100 comm-mode = Linear nstlog = 1000 nstxout = 0 nstvout = 0 nstfout = 0 nstcalcenergy = 100 nstenergy = 1000 nstxtcout = 0 init-t = 0 delta-t = 0.001 xtcprec = 1000 fourierspacing = 0.12 nkx = 60 nky = 60 nkz = 96 pme-order = 4 ewald-rtol = 1e-05 ewald-geometry = 0 epsilon-surface = 0 optimize-fft = FALSE ePBC = xyz bPeriodicMols = FALSE bContinuation = FALSE bShakeSOR = FALSE etc = No bPrintNHChains = FALSE nsttcouple = -1 epc = No epctype = Isotropic nstpcouple = -1 tau-p = 1 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} compress (3x3): compress[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress[ 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 verlet-buffer-drift = 0.005 rlist = 1.2 rlistlong = 1.2 nstcalclr = 0 rtpi = 0.05 coulombtype = PME coulomb-modifier = None rcoulomb-switch = 0 rcoulomb = 1.2 vdwtype = Cut-off vdw-modifier = None rvdw-switch = 0 rvdw = 1.2 epsilon-r = 1 epsilon-rf = inf tabext = 1 implicit-solvent = No gb-algorithm = Still gb-epsilon-solvent = 80 nstgbradii = 1 rgbradii = 1 gb-saltconc = 0 gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation sa-surface-tension = 2.05016 DispCorr = No bSimTemp = FALSE free-energy = no nwall = 0 wall-type = 9-3 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = no rotation = FALSE disre = No disre-weighting = Conservative disre-mixed = FALSE dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orires-fc = 0 orires-tau = 0 nstorireout = 100 dihre-fc = 0 em-stepsize = 0.01 em-tol = 1000 niter = 20 fc-stepsize = 0 nstcgsteep = 1000 nbfgscorr = 10 ConstAlg = Lincs shake-tol = 0.0001 lincs-order = 4 lincs-warnangle = 30 lincs-iter = 1 bd-fric = 0 ld-seed = 1993 cos-accel = 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} adress = FALSE userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 130761 ref-t: 0 tau-t: 0 anneal: No ann-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 efield-x: n = 0 efield-xt: n = 0 efield-y: n = 0 efield-yt: n = 0 efield-z: n = 0 efield-zt: n = 0 bQMMM = FALSE QMconstraints = 0 QMMMscheme = 0 scalefactor = 1 qm-opts: ngQM = 0 Initializing Domain Decomposition on 8 nodes Dynamic load balancing: no Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 0.423 nm, LJ-14, atoms 94 101 multi-body bonded interactions: 0.423 nm, Proper Dih., atoms 94 101 Minimum cell size due to bonded interactions: 0.465 nm Using 0 separate PME nodes, as there are too few total nodes for efficient splitting Optimizing the DD grid for 8 cells with a minimum initial size of 0.465 nm The maximum allowed number of cells is: X 15 Y 15 Z 22 Domain decomposition grid 2 x 2 x 2, separate PME nodes 0 PME domain decomposition: 2 x 4 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 8 MPI threads Detecting CPU-specific acceleration. Present hardware specification: Vendor: GenuineIntel Brand: Intel(R) Xeon(R) CPU E5-2609 v2 @ 2.50GHz Family: 6 Model: 62 Stepping: 4 Features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Acceleration most likely to fit this hardware: AVX_256 Acceleration selected at GROMACS compile time: AVX_256 Table routines are used for coulomb: FALSE Table routines are used for vdw: FALSE Will do PME sum in reciprocal space. ++++ 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 --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12. Tabscale = 500 points/nm Generated table with 1100 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1100 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1100 data points for 1-4 LJ12. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Removing pbc first time Pinning threads with an auto-selected logical core stride of 1 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Linking all bonded interactions to atoms There are 115269 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME The initial number of communication pulses is: X 1 Y 1 Z 1 The initial domain decomposition cell size is: X 3.56 nm Y 3.56 nm Z 5.32 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm Making 3D domain decomposition grid 2 x 2 x 2, home cell index 0 0 0 Initiating Steepest Descents Charge group distribution at step 0: 4174 3906 4056 3881 4123 3999 4125 3916 Grid: 10 x 10 x 13 cells Started Steepest Descents on node 0 Thu Oct 29 13:46:13 2015 Steepest Descents: Tolerance (Fmax) = 1.00000e+03 Number of steps = 50000 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 4.27720e+02 5.62975e+04 4.15025e+04 4.79789e+02 -2.74345e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 7.03197e+03 -5.09164e+04 2.34478e+04 -5.42402e+05 -2.52832e+04 Potential Pressure (bar) -4.89442e+05 -1.71769e+03 DD step 0 load imb.: force 6.8% Step Time Lambda 1 1.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 5.91041e+03 4.36723e+04 4.10506e+04 2.25179e+02 -2.04921e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.74235e+03 -5.13909e+04 2.15370e+04 -5.45504e+05 -2.56063e+04 Potential Pressure (bar) -5.03384e+05 -1.72919e+03 Step Time Lambda 2 2.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.27477e+03 4.39377e+04 4.09861e+04 2.04372e+02 -2.64339e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.41669e+03 -5.12720e+04 2.04658e+04 -5.47359e+05 -2.57418e+04 Potential Pressure (bar) -5.09113e+05 -1.73684e+03 Step Time Lambda 3 3.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.62784e+03 4.05110e+04 4.08823e+04 1.66111e+02 -2.32771e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.43580e+03 -5.13499e+04 1.98394e+04 -5.48565e+05 -2.58566e+04 Potential Pressure (bar) -5.14332e+05 -1.74153e+03 Step Time Lambda 4 4.00000 0.00000 Step Time Lambda 5 5.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.25159e+03 4.00468e+04 4.08462e+04 1.76039e+02 -2.49012e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.27958e+03 -5.13261e+04 1.93820e+04 -5.49680e+05 -2.59076e+04 Potential Pressure (bar) -5.17957e+05 -1.74690e+03 Step Time Lambda 6 6.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 4.79087e+03 3.81925e+04 4.07560e+04 1.48004e+02 -2.41035e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.26606e+03 -5.13974e+04 1.86260e+04 -5.51062e+05 -2.60282e+04 Potential Pressure (bar) -5.19732e+05 -1.75260e+03 Step Time Lambda 7 7.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.95275e+03 3.81680e+04 4.07398e+04 1.67348e+02 -2.54460e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.11123e+03 -5.13316e+04 1.83081e+04 -5.52145e+05 -2.60628e+04 Potential Pressure (bar) -5.23118e+05 -1.75616e+03 Step Time Lambda 8 8.00000 0.00000 Step Time Lambda 9 9.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.94538e+03 3.70848e+04 4.06985e+04 1.50599e+02 -2.50618e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.13059e+03 -5.13744e+04 1.79780e+04 -5.52680e+05 -2.61133e+04 Potential Pressure (bar) -5.26205e+05 -1.75850e+03 Step Time Lambda 10 10.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.37338e+03 3.66348e+04 4.06402e+04 1.62015e+02 -2.58696e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.96857e+03 -5.13307e+04 1.72917e+04 -5.54670e+05 -2.62077e+04 Potential Pressure (bar) -5.28163e+05 -1.76557e+03 Step Time Lambda 11 11.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.66796e+03 3.55451e+04 4.05955e+04 1.40997e+02 -2.54657e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.01577e+03 -5.13877e+04 1.69597e+04 -5.55156e+05 -2.62555e+04 Potential Pressure (bar) -5.30899e+05 -1.76786e+03 Step Time Lambda 12 12.00000 0.00000 Step Time Lambda 13 13.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72373e+03 3.55105e+04 4.05840e+04 1.50135e+02 -2.58120e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.94325e+03 -5.13517e+04 1.67824e+04 -5.55848e+05 -2.62785e+04 Potential Pressure (bar) -5.32810e+05 -1.77013e+03 Step Time Lambda 14 14.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.26191e+03 3.46140e+04 4.05181e+04 1.35684e+02 -2.57887e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.93745e+03 -5.13896e+04 1.62223e+04 -5.57133e+05 -2.63547e+04 Potential Pressure (bar) -5.34214e+05 -1.77522e+03 Step Time Lambda 15 15.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.97895e+03 3.47326e+04 4.05122e+04 1.48836e+02 -2.61157e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.85121e+03 -5.13384e+04 1.60864e+04 -5.57856e+05 -2.63721e+04 Potential Pressure (bar) -5.36282e+05 -1.77747e+03 Step Time Lambda 16 16.00000 0.00000 Step Time Lambda 17 17.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89241e+03 3.42202e+04 4.04834e+04 1.39180e+02 -2.60687e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.86819e+03 -5.13640e+04 1.58688e+04 -5.58299e+05 -2.64001e+04 Potential Pressure (bar) -5.37617e+05 -1.77933e+03 Step Time Lambda 18 18.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.20632e+03 3.42359e+04 4.04578e+04 1.47884e+02 -2.63045e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.78959e+03 -5.13263e+04 1.55901e+04 -5.59400e+05 -2.64368e+04 Potential Pressure (bar) -5.38762e+05 -1.78308e+03 Step Time Lambda 19 19.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.23465e+03 3.36534e+04 4.04255e+04 1.35100e+02 -2.62517e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.82243e+03 -5.13619e+04 1.53676e+04 -5.59811e+05 -2.64644e+04 Potential Pressure (bar) -5.40025e+05 -1.78455e+03 Step Time Lambda 20 20.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.64076e+03 3.39203e+04 4.04116e+04 1.48052e+02 -2.64610e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.73733e+03 -5.13115e+04 1.51904e+04 -5.60753e+05 -2.64875e+04 Potential Pressure (bar) -5.40530e+05 -1.78758e+03 Step Time Lambda 21 21.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.90926e+03 3.32347e+04 4.03749e+04 1.30950e+02 -2.64011e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.79170e+03 -5.13616e+04 1.49599e+04 -5.61102e+05 -2.65148e+04 Potential Pressure (bar) -5.41603e+05 -1.78930e+03 Step Time Lambda 22 22.00000 0.00000 Step Time Lambda 23 23.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65161e+03 3.33088e+04 4.03722e+04 1.39432e+02 -2.65022e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.73915e+03 -5.13264e+04 1.49011e+04 -5.61553e+05 -2.65227e+04 Potential Pressure (bar) -5.43316e+05 -1.79066e+03 Step Time Lambda 24 24.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.49956e+03 3.26349e+04 4.02919e+04 1.27411e+02 -2.66745e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.73313e+03 -5.13490e+04 1.43335e+04 -5.63311e+05 -2.65914e+04 Potential Pressure (bar) -5.44658e+05 -1.79731e+03 Step Time Lambda 25 25.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77191e+03 3.27844e+04 4.02929e+04 1.39066e+02 -2.67552e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.66665e+03 -5.13009e+04 1.43011e+04 -5.63804e+05 -2.65966e+04 Potential Pressure (bar) -5.46773e+05 -1.79872e+03 Step Time Lambda 26 26.00000 0.00000 Step Time Lambda 27 27.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.09508e+03 3.24348e+04 4.02652e+04 1.30997e+02 -2.67977e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.68636e+03 -5.13206e+04 1.41316e+04 -5.64249e+05 -2.66156e+04 Potential Pressure (bar) -5.47468e+05 -1.80053e+03 Step Time Lambda 28 28.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.91871e+03 3.26029e+04 4.02573e+04 1.39315e+02 -2.68707e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.63548e+03 -5.12854e+04 1.40569e+04 -5.64833e+05 -2.66252e+04 Potential Pressure (bar) -5.48160e+05 -1.80237e+03 Step Time Lambda 29 29.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.47332e+03 3.21919e+04 4.02272e+04 1.28451e+02 -2.69115e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.66975e+03 -5.13149e+04 1.38875e+04 -5.65211e+05 -2.66435e+04 Potential Pressure (bar) -5.48618e+05 -1.80404e+03 Step Time Lambda 30 30.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.22822e+03 3.24829e+04 4.02237e+04 1.40284e+02 -2.69847e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.60450e+03 -5.12677e+04 1.38420e+04 -5.65816e+05 -2.66504e+04 Potential Pressure (bar) -5.49239e+05 -1.80584e+03 Step Time Lambda 31 31.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.17598e+03 3.19905e+04 4.01903e+04 1.25502e+02 -2.70227e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.65864e+03 -5.13111e+04 1.36671e+04 -5.66108e+05 -2.66682e+04 Potential Pressure (bar) -5.49307e+05 -1.80732e+03 Step Time Lambda 32 32.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.87406e+03 3.24534e+04 4.01924e+04 1.42214e+02 -2.70948e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.57255e+03 -5.12473e+04 1.36552e+04 -5.66761e+05 -2.66723e+04 Potential Pressure (bar) -5.49818e+05 -1.81046e+03 Step Time Lambda 33 33.00000 0.00000 Step Time Lambda 34 34.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74504e+03 3.19206e+04 4.01725e+04 1.31113e+02 -2.71128e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.61199e+03 -5.12776e+04 1.35539e+04 -5.66853e+05 -2.66820e+04 Potential Pressure (bar) -5.51704e+05 -1.81108e+03 Step Time Lambda 35 35.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.21448e+03 3.22010e+04 4.01291e+04 1.42341e+02 -2.72951e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.53126e+03 -5.12208e+04 1.33199e+04 -5.68446e+05 -2.67120e+04 Potential Pressure (bar) -5.51868e+05 -1.81646e+03 Step Time Lambda 36 36.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.04733e+03 3.15565e+04 4.01047e+04 1.27729e+02 -2.73210e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.58544e+03 -5.12610e+04 1.32018e+04 -5.68506e+05 -2.67225e+04 Potential Pressure (bar) -5.53893e+05 -1.81707e+03 Step Time Lambda 37 37.00000 0.00000 Step Time Lambda 38 38.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87831e+03 3.17376e+04 4.00984e+04 1.35191e+02 -2.73705e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.54364e+03 -5.12296e+04 1.31725e+04 -5.68973e+05 -2.67276e+04 Potential Pressure (bar) -5.54392e+05 -1.81997e+03 Step Time Lambda 39 39.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.35908e+03 3.14160e+04 4.00723e+04 1.25887e+02 -2.74226e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.57678e+03 -5.12545e+04 1.30529e+04 -5.69253e+05 -2.67393e+04 Potential Pressure (bar) -5.54671e+05 -1.82125e+03 Step Time Lambda 40 40.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.13704e+03 3.17021e+04 4.00696e+04 1.36431e+02 -2.74719e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.52161e+03 -5.12128e+04 1.30457e+04 -5.69752e+05 -2.67424e+04 Potential Pressure (bar) -5.55122e+05 -1.82271e+03 Step Time Lambda 41 41.00000 0.00000 Step Time Lambda 42 42.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72328e+03 3.14032e+04 4.00547e+04 1.29574e+02 -2.74973e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.54631e+03 -5.12308e+04 1.29776e+04 -5.69854e+05 -2.67485e+04 Potential Pressure (bar) -5.56027e+05 -1.82327e+03 Step Time Lambda 43 43.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.29555e+03 3.15436e+04 4.00145e+04 1.36500e+02 -2.76549e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.49262e+03 -5.11892e+04 1.28261e+04 -5.71113e+05 -2.67684e+04 Potential Pressure (bar) -5.56790e+05 -1.82757e+03 Step Time Lambda 44 44.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87314e+03 3.11700e+04 3.99963e+04 1.27321e+02 -2.76846e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.52704e+03 -5.12139e+04 1.27460e+04 -5.71201e+05 -2.67754e+04 Potential Pressure (bar) -5.57779e+05 -1.82814e+03 Step Time Lambda 45 45.00000 0.00000 Step Time Lambda 46 46.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75383e+03 3.12836e+04 3.99888e+04 1.32123e+02 -2.77267e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.49934e+03 -5.11925e+04 1.27270e+04 -5.71572e+05 -2.67792e+04 Potential Pressure (bar) -5.58187e+05 -1.82932e+03 Step Time Lambda 47 47.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.02381e+03 3.10671e+04 3.99672e+04 1.26031e+02 -2.77785e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.51969e+03 -5.12064e+04 1.26433e+04 -5.71846e+05 -2.67875e+04 Potential Pressure (bar) -5.58520e+05 -1.83048e+03 Step Time Lambda 48 48.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.85943e+03 3.12465e+04 3.99620e+04 1.32843e+02 -2.78203e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.48322e+03 -5.11784e+04 1.26394e+04 -5.72239e+05 -2.67899e+04 Potential Pressure (bar) -5.58912e+05 -1.83168e+03 Step Time Lambda 49 49.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.30061e+03 3.09739e+04 3.99385e+04 1.24408e+02 -2.78699e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.51485e+03 -5.12005e+04 1.25490e+04 -5.72457e+05 -2.67983e+04 Potential Pressure (bar) -5.59082e+05 -1.83271e+03 Step Time Lambda 50 50.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.08983e+03 3.12466e+04 3.99364e+04 1.34056e+02 -2.79105e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.46590e+03 -5.11630e+04 1.25643e+04 -5.72888e+05 -2.67999e+04 Potential Pressure (bar) -5.59442e+05 -1.83396e+03 Step Time Lambda 51 51.00000 0.00000 Step Time Lambda 52 52.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73164e+03 3.09848e+04 3.99230e+04 1.27825e+02 -2.79349e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.48910e+03 -5.11794e+04 1.25098e+04 -5.72962e+05 -2.68046e+04 Potential Pressure (bar) -5.60208e+05 -1.83440e+03 Step Time Lambda 53 53.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.24520e+03 3.11575e+04 3.98882e+04 1.34330e+02 -2.80706e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.44421e+03 -5.11421e+04 1.24347e+04 -5.74003e+05 -2.68178e+04 Potential Pressure (bar) -5.60687e+05 -1.83794e+03 Step Time Lambda 54 54.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86399e+03 3.08229e+04 3.98718e+04 1.25921e+02 -2.80972e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.47640e+03 -5.11647e+04 1.23684e+04 -5.74062e+05 -2.68228e+04 Potential Pressure (bar) -5.61548e+05 -1.83838e+03 Step Time Lambda 55 55.00000 0.00000 Step Time Lambda 56 56.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75860e+03 3.09362e+04 3.98650e+04 1.30378e+02 -2.81342e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.45179e+03 -5.11452e+04 1.23666e+04 -5.74385e+05 -2.68253e+04 Potential Pressure (bar) -5.61876e+05 -1.83941e+03 Step Time Lambda 57 57.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.99898e+03 3.07471e+04 3.98454e+04 1.24802e+02 -2.81791e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.47150e+03 -5.11580e+04 1.23047e+04 -5.74604e+05 -2.68314e+04 Potential Pressure (bar) -5.62129e+05 -1.84035e+03 Step Time Lambda 58 58.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.85810e+03 3.09207e+04 3.98407e+04 1.31123e+02 -2.82153e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.43867e+03 -5.11326e+04 1.23164e+04 -5.74952e+05 -2.68332e+04 Potential Pressure (bar) -5.62440e+05 -1.84141e+03 Step Time Lambda 59 59.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.24963e+03 3.06773e+04 3.98195e+04 1.23359e+02 -2.82581e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.46872e+03 -5.11529e+04 1.22460e+04 -5.75121e+05 -2.68394e+04 Potential Pressure (bar) -5.62557e+05 -1.84224e+03 Step Time Lambda 60 60.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.07599e+03 3.09377e+04 3.98175e+04 1.32321e+02 -2.82934e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.42420e+03 -5.11188e+04 1.22758e+04 -5.75507e+05 -2.68403e+04 Potential Pressure (bar) -5.62831e+05 -1.84336e+03 Step Time Lambda 61 61.00000 0.00000 Step Time Lambda 62 62.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73407e+03 3.06987e+04 3.98053e+04 1.26556e+02 -2.83138e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.44604e+03 -5.11338e+04 1.22304e+04 -5.75559e+05 -2.68440e+04 Potential Pressure (bar) -5.63524e+05 -1.84371e+03 Step Time Lambda 63 63.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.22853e+03 3.08772e+04 3.97714e+04 1.32679e+02 -2.84387e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.40598e+03 -5.10993e+04 1.21998e+04 -5.76509e+05 -2.68541e+04 Potential Pressure (bar) -5.63875e+05 -1.84693e+03 Step Time Lambda 64 64.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.85159e+03 3.05687e+04 3.97564e+04 1.24864e+02 -2.84603e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.43610e+03 -5.11201e+04 1.21431e+04 -5.76545e+05 -2.68581e+04 Potential Pressure (bar) -5.64671e+05 -1.84727e+03 Step Time Lambda 65 65.00000 0.00000 Step Time Lambda 66 66.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.76855e+03 3.06795e+04 3.97499e+04 1.29019e+02 -2.84926e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.41375e+03 -5.11022e+04 1.21528e+04 -5.76838e+05 -2.68599e+04 Potential Pressure (bar) -5.64935e+05 -1.84820e+03 Step Time Lambda 67 67.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.97372e+03 3.05090e+04 3.97323e+04 1.23853e+02 -2.85293e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.43269e+03 -5.11143e+04 1.21064e+04 -5.77010e+05 -2.68644e+04 Potential Pressure (bar) -5.65139e+05 -1.84896e+03 Step Time Lambda 68 68.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86717e+03 3.06769e+04 3.97277e+04 1.29762e+02 -2.85610e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.40263e+03 -5.10909e+04 1.21290e+04 -5.77327e+05 -2.68658e+04 Potential Pressure (bar) -5.65379e+05 -1.84992e+03 Step Time Lambda 69 69.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.20389e+03 3.04535e+04 3.97084e+04 1.22536e+02 -2.85965e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.43109e+03 -5.11099e+04 1.20724e+04 -5.77455e+05 -2.68707e+04 Potential Pressure (bar) -5.65473e+05 -1.85059e+03 Step Time Lambda 70 70.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.08154e+03 3.07041e+04 3.97065e+04 1.30928e+02 -2.86269e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.39014e+03 -5.10786e+04 1.21126e+04 -5.77810e+05 -2.68711e+04 Potential Pressure (bar) -5.65662e+05 -1.85012e+03 Step Time Lambda 71 71.00000 0.00000 Step Time Lambda 72 72.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73373e+03 3.04806e+04 3.96953e+04 1.25532e+02 -2.86443e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.41068e+03 -5.10926e+04 1.20735e+04 -5.77845e+05 -2.68740e+04 Potential Pressure (bar) -5.66321e+05 -1.85039e+03 Step Time Lambda 73 73.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.23129e+03 3.06560e+04 3.96594e+04 1.31294e+02 -2.87612e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.37360e+03 -5.10597e+04 1.20756e+04 -5.78774e+05 -2.68828e+04 Potential Pressure (bar) -5.66618e+05 -1.85355e+03 Step Time Lambda 74 74.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.83813e+03 3.03671e+04 3.96455e+04 1.23971e+02 -2.87795e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.40172e+03 -5.10789e+04 1.20256e+04 -5.78793e+05 -2.68862e+04 Potential Pressure (bar) -5.67384e+05 -1.85381e+03 Step Time Lambda 75 75.00000 0.00000 Step Time Lambda 76 76.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.78197e+03 3.04748e+04 3.96390e+04 1.27858e+02 -2.88083e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.38121e+03 -5.10624e+04 1.20442e+04 -5.79065e+05 -2.68876e+04 Potential Pressure (bar) -5.67594e+05 -1.85467e+03 Step Time Lambda 77 77.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.94919e+03 3.03182e+04 3.96232e+04 1.23042e+02 -2.88376e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.39924e+03 -5.10740e+04 1.20084e+04 -5.79197e+05 -2.68911e+04 Potential Pressure (bar) -5.67770e+05 -1.85528e+03 Step Time Lambda 78 78.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88265e+03 3.04806e+04 3.96186e+04 1.28579e+02 -2.88651e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.37158e+03 -5.10523e+04 1.20395e+04 -5.79492e+05 -2.68920e+04 Potential Pressure (bar) -5.67944e+05 -1.85617e+03 Step Time Lambda 79 79.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.16226e+03 3.02727e+04 3.96011e+04 1.21824e+02 -2.88933e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.39840e+03 -5.10702e+04 1.19928e+04 -5.79586e+05 -2.68960e+04 Potential Pressure (bar) -5.68032e+05 -1.85670e+03 Step Time Lambda 80 80.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.09853e+03 3.05147e+04 3.95989e+04 1.29705e+02 -2.89198e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.36056e+03 -5.10413e+04 1.20410e+04 -5.79916e+05 -2.68962e+04 Potential Pressure (bar) -5.68139e+05 -1.85765e+03 Step Time Lambda 81 81.00000 0.00000 Step Time Lambda 82 82.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73263e+03 3.03029e+04 3.95886e+04 1.24626e+02 -2.89337e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.37982e+03 -5.10543e+04 1.20064e+04 -5.79937e+05 -2.68985e+04 Potential Pressure (bar) -5.68784e+05 -1.85786e+03 Step Time Lambda 83 83.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.24448e+03 3.04696e+04 3.95477e+04 1.30032e+02 -2.90499e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.34457e+03 -5.10222e+04 1.20384e+04 -5.80908e+05 -2.69071e+04 Potential Pressure (bar) -5.69092e+05 -1.86117e+03 Step Time Lambda 84 84.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.82500e+03 3.01972e+04 3.95350e+04 1.23151e+02 -2.90646e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.37063e+03 -5.10398e+04 1.19933e+04 -5.80912e+05 -2.69096e+04 Potential Pressure (bar) -5.69846e+05 -1.86137e+03 Step Time Lambda 85 85.00000 0.00000 Step Time Lambda 86 86.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.79780e+03 3.03011e+04 3.95282e+04 1.26769e+02 -2.90899e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.35179e+03 -5.10247e+04 1.20192e+04 -5.81169e+05 -2.69112e+04 Potential Pressure (bar) -5.70009e+05 -1.86218e+03 Step Time Lambda 87 87.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.92590e+03 3.01564e+04 3.95141e+04 1.22280e+02 -2.91129e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.36874e+03 -5.10355e+04 1.19911e+04 -5.81270e+05 -2.69137e+04 Potential Pressure (bar) -5.70170e+05 -1.86266e+03 Step Time Lambda 88 88.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90195e+03 3.03128e+04 3.95093e+04 1.27456e+02 -2.91370e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.34332e+03 -5.10157e+04 1.20290e+04 -5.81546e+05 -2.69145e+04 Potential Pressure (bar) -5.70281e+05 -1.86350e+03 Step Time Lambda 89 89.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.12347e+03 3.01185e+04 3.94934e+04 1.21148e+02 -2.91594e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.36835e+03 -5.10323e+04 1.19895e+04 -5.81613e+05 -2.69175e+04 Potential Pressure (bar) -5.70377e+05 -1.86391e+03 Step Time Lambda 90 90.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.12173e+03 3.03515e+04 3.94911e+04 1.28533e+02 -2.91825e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.33352e+03 -5.10058e+04 1.20442e+04 -5.81922e+05 -2.69177e+04 Potential Pressure (bar) -5.70404e+05 -1.86480e+03 Step Time Lambda 91 91.00000 0.00000 Step Time Lambda 92 92.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73196e+03 3.01499e+04 3.94817e+04 1.23753e+02 -2.91934e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.35143e+03 -5.10178e+04 1.20127e+04 -5.81931e+05 -2.69196e+04 Potential Pressure (bar) -5.71047e+05 -1.86496e+03 Step Time Lambda 93 93.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.26041e+03 3.03011e+04 3.94311e+04 1.28782e+02 -2.93166e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.31701e+03 -5.09851e+04 1.20798e+04 -5.83017e+05 -2.69289e+04 Potential Pressure (bar) -5.71442e+05 -1.86868e+03 Step Time Lambda 94 94.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.81299e+03 3.00456e+04 3.94195e+04 1.22326e+02 -2.93284e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.34078e+03 -5.10011e+04 1.20386e+04 -5.83011e+05 -2.69307e+04 Potential Pressure (bar) -5.72192e+05 -1.86882e+03 Step Time Lambda 95 95.00000 0.00000 Step Time Lambda 96 96.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.81515e+03 3.01445e+04 3.94124e+04 1.25663e+02 -2.93500e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.32363e+03 -5.09872e+04 1.20710e+04 -5.83255e+05 -2.69322e+04 Potential Pressure (bar) -5.72311e+05 -1.86959e+03 Step Time Lambda 97 97.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.90393e+03 3.00112e+04 3.93999e+04 1.21505e+02 -2.93682e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.33925e+03 -5.09973e+04 1.20485e+04 -5.83330e+05 -2.69337e+04 Potential Pressure (bar) -5.72466e+05 -1.86997e+03 Step Time Lambda 98 98.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.92294e+03 3.01600e+04 3.93949e+04 1.26301e+02 -2.93889e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.31615e+03 -5.09793e+04 1.20922e+04 -5.83589e+05 -2.69349e+04 Potential Pressure (bar) -5.72520e+05 -1.87075e+03 Step Time Lambda 99 99.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.08648e+03 2.99796e+04 3.93806e+04 1.20451e+02 -2.94069e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.33910e+03 -5.09947e+04 1.20581e+04 -5.83635e+05 -2.69369e+04 Potential Pressure (bar) -5.72631e+05 -1.87107e+03 Step Time Lambda 100 100.00000 0.00000 Step Time Lambda 101 101.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.72277e+03 3.00422e+04 3.93791e+04 1.23636e+02 -2.94170e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.32305e+03 -5.09823e+04 1.20857e+04 -5.83779e+05 -2.69375e+04 Potential Pressure (bar) -5.73052e+05 -1.87149e+03 Step Time Lambda 102 102.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.27028e+03 2.99274e+04 3.93358e+04 1.19581e+02 -2.94956e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.33190e+03 -5.09834e+04 1.20981e+04 -5.84381e+05 -2.69439e+04 Potential Pressure (bar) -5.73254e+05 -1.87373e+03 Step Time Lambda 103 103.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75359e+03 3.00185e+04 3.93351e+04 1.24122e+02 -2.95068e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.30949e+03 -5.09662e+04 1.21378e+04 -5.84561e+05 -2.69445e+04 Potential Pressure (bar) -5.73822e+05 -1.87423e+03 Step Time Lambda 104 104.00000 0.00000 Step Time Lambda 105 105.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86704e+03 2.99260e+04 3.93225e+04 1.21130e+02 -2.95260e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.31985e+03 -5.09724e+04 1.21278e+04 -5.84673e+05 -2.69461e+04 Potential Pressure (bar) -5.73937e+05 -1.87470e+03 Step Time Lambda 106 106.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.80202e+03 3.00223e+04 3.93179e+04 1.24511e+02 -2.95421e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.30317e+03 -5.09592e+04 1.21636e+04 -5.84873e+05 -2.69470e+04 Potential Pressure (bar) -5.74075e+05 -1.87531e+03 Step Time Lambda 107 107.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.98466e+03 2.98985e+04 3.93044e+04 1.20321e+02 -2.95601e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.31893e+03 -5.09694e+04 1.21447e+04 -5.84955e+05 -2.69484e+04 Potential Pressure (bar) -5.74131e+05 -1.87571e+03 Step Time Lambda 108 108.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.91055e+03 3.00421e+04 3.93012e+04 1.25177e+02 -2.95763e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.29598e+03 -5.09516e+04 1.21926e+04 -5.85181e+05 -2.69494e+04 Potential Pressure (bar) -5.74244e+05 -1.87638e+03 Step Time Lambda 109 109.00000 0.00000 Step Time Lambda 110 110.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74451e+03 2.99202e+04 3.92936e+04 1.22030e+02 -2.95848e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.30749e+03 -5.09593e+04 1.21749e+04 -5.85203e+05 -2.69503e+04 Potential Pressure (bar) -5.74580e+05 -1.87654e+03 Step Time Lambda 111 111.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.00407e+03 3.00289e+04 3.92655e+04 1.25436e+02 -2.96446e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.28622e+03 -5.09397e+04 1.22473e+04 -5.85793e+05 -2.69545e+04 Potential Pressure (bar) -5.74759e+05 -1.87852e+03 Step Time Lambda 112 112.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.80075e+03 2.98653e+04 3.92561e+04 1.21047e+02 -2.96545e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.30233e+03 -5.09506e+04 1.22218e+04 -5.85803e+05 -2.69557e+04 Potential Pressure (bar) -5.75172e+05 -1.87867e+03 Step Time Lambda 113 113.00000 0.00000 Step Time Lambda 114 114.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77045e+03 2.99309e+04 3.92502e+04 1.23384e+02 -2.96703e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.29034e+03 -5.09408e+04 1.22531e+04 -5.85984e+05 -2.69567e+04 Potential Pressure (bar) -5.75293e+05 -1.87924e+03 Step Time Lambda 115 115.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.86186e+03 2.98400e+04 3.92389e+04 1.20449e+02 -2.96861e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.30076e+03 -5.09473e+04 1.22441e+04 -5.86070e+05 -2.69580e+04 Potential Pressure (bar) -5.75398e+05 -1.87961e+03 Step Time Lambda 116 116.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.82824e+03 2.99386e+04 3.92341e+04 1.23814e+02 -2.97014e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.28448e+03 -5.09344e+04 1.22840e+04 -5.86267e+05 -2.69588e+04 Potential Pressure (bar) -5.75497e+05 -1.88022e+03 Step Time Lambda 117 117.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.98086e+03 2.98156e+04 3.92216e+04 1.19668e+02 -2.97163e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.30012e+03 -5.09447e+04 1.22658e+04 -5.86328e+05 -2.69602e+04 Potential Pressure (bar) -5.75559e+05 -1.88054e+03 Step Time Lambda 118 118.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.95376e+03 2.99629e+04 3.92184e+04 1.24508e+02 -2.97318e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27774e+03 -5.09273e+04 1.23181e+04 -5.86551e+05 -2.69611e+04 Potential Pressure (bar) -5.75614e+05 -1.88119e+03 Step Time Lambda 119 119.00000 0.00000 Step Time Lambda 120 120.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74360e+03 2.98381e+04 3.92113e+04 1.21362e+02 -2.97390e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.28908e+03 -5.09350e+04 1.23003e+04 -5.86564e+05 -2.69619e+04 Potential Pressure (bar) -5.75987e+05 -1.88131e+03 Step Time Lambda 121 121.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.05620e+03 2.99446e+04 3.91745e+04 1.24733e+02 -2.98103e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26677e+03 -5.09137e+04 1.24010e+04 -5.87276e+05 -2.69669e+04 Potential Pressure (bar) -5.76219e+05 -1.88372e+03 Step Time Lambda 122 122.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.79681e+03 2.97788e+04 3.91656e+04 1.20343e+02 -2.98186e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.28241e+03 -5.09244e+04 1.23754e+04 -5.87277e+05 -2.69675e+04 Potential Pressure (bar) -5.76679e+05 -1.88383e+03 Step Time Lambda 123 123.00000 0.00000 Step Time Lambda 124 124.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.78992e+03 2.98453e+04 3.91593e+04 1.22644e+02 -2.98346e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27078e+03 -5.09148e+04 1.24111e+04 -5.87459e+05 -2.69687e+04 Potential Pressure (bar) -5.76774e+05 -1.88440e+03 Step Time Lambda 125 125.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.85665e+03 2.97561e+04 3.91491e+04 1.19748e+02 -2.98471e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.28106e+03 -5.09214e+04 1.24025e+04 -5.87524e+05 -2.69694e+04 Potential Pressure (bar) -5.76879e+05 -1.88470e+03 Step Time Lambda 126 126.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.85796e+03 2.98564e+04 3.91442e+04 1.23075e+02 -2.98622e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26534e+03 -5.09089e+04 1.24465e+04 -5.87720e+05 -2.69706e+04 Potential Pressure (bar) -5.76935e+05 -1.88530e+03 Step Time Lambda 127 127.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.97652e+03 2.97346e+04 3.91327e+04 1.18978e+02 -2.98748e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.28063e+03 -5.09192e+04 1.24287e+04 -5.87761e+05 -2.69712e+04 Potential Pressure (bar) -5.77010e+05 -1.88554e+03 Step Time Lambda 128 128.00000 0.00000 Step Time Lambda 129 129.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.73584e+03 2.97786e+04 3.91310e+04 1.21211e+02 -2.98820e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26969e+03 -5.09106e+04 1.24551e+04 -5.87871e+05 -2.69720e+04 Potential Pressure (bar) -5.77292e+05 -1.88586e+03 Step Time Lambda 130 130.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.10064e+03 2.96971e+04 3.90915e+04 1.18258e+02 -2.99463e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.27433e+03 -5.09097e+04 1.25098e+04 -5.88393e+05 -2.69762e+04 Potential Pressure (bar) -5.77518e+05 -1.88776e+03 Step Time Lambda 131 131.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75514e+03 2.97611e+04 3.90903e+04 1.21470e+02 -2.99539e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25898e+03 -5.08978e+04 1.25465e+04 -5.88531e+05 -2.69770e+04 Potential Pressure (bar) -5.77902e+05 -1.88815e+03 Step Time Lambda 132 132.00000 0.00000 Step Time Lambda 133 133.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.83503e+03 2.96976e+04 3.90796e+04 1.19327e+02 -2.99678e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26583e+03 -5.09019e+04 1.25484e+04 -5.88625e+05 -2.69778e+04 Potential Pressure (bar) -5.77989e+05 -1.88853e+03 Step Time Lambda 134 134.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.78655e+03 2.97641e+04 3.90752e+04 1.21725e+02 -2.99804e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25426e+03 -5.08925e+04 1.25841e+04 -5.88778e+05 -2.69790e+04 Potential Pressure (bar) -5.78094e+05 -1.88900e+03 Step Time Lambda 135 135.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.91458e+03 2.96786e+04 3.90641e+04 1.18718e+02 -2.99934e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.26487e+03 -5.08994e+04 1.25781e+04 -5.88848e+05 -2.69797e+04 Potential Pressure (bar) -5.78139e+05 -1.88932e+03 Step Time Lambda 136 136.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.85818e+03 2.97781e+04 3.90607e+04 1.22186e+02 -3.00066e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.24894e+03 -5.08868e+04 1.26236e+04 -5.89024e+05 -2.69807e+04 Potential Pressure (bar) -5.78230e+05 -1.88984e+03 Step Time Lambda 137 137.00000 0.00000 Step Time Lambda 138 138.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75255e+03 2.96946e+04 3.90546e+04 1.19924e+02 -3.00134e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25678e+03 -5.08921e+04 1.26138e+04 -5.89045e+05 -2.69810e+04 Potential Pressure (bar) -5.78456e+05 -1.88996e+03 Step Time Lambda 139 139.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.92524e+03 2.97722e+04 3.90313e+04 1.22368e+02 -3.00568e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.24162e+03 -5.08780e+04 1.26970e+04 -5.89492e+05 -2.69841e+04 Potential Pressure (bar) -5.78594e+05 -1.89144e+03 Step Time Lambda 140 140.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.79211e+03 2.96580e+04 3.90237e+04 1.19167e+02 -3.00643e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25279e+03 -5.08857e+04 1.26812e+04 -5.89503e+05 -2.69841e+04 Potential Pressure (bar) -5.78876e+05 -1.89156e+03 Step Time Lambda 141 141.00000 0.00000 Step Time Lambda 142 142.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.76886e+03 2.97048e+04 3.90184e+04 1.20878e+02 -3.00774e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.24422e+03 -5.08785e+04 1.27134e+04 -5.89646e+05 -2.69852e+04 Potential Pressure (bar) -5.78969e+05 -1.89201e+03 Step Time Lambda 143 143.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.83527e+03 2.96403e+04 3.90089e+04 1.18701e+02 -3.00893e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25141e+03 -5.08831e+04 1.27135e+04 -5.89718e+05 -2.69858e+04 Potential Pressure (bar) -5.79049e+05 -1.89231e+03 Step Time Lambda 144 144.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.80899e+03 2.97108e+04 3.90044e+04 1.21179e+02 -3.01021e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.23976e+03 -5.08737e+04 1.27527e+04 -5.89874e+05 -2.69870e+04 Potential Pressure (bar) -5.79127e+05 -1.89279e+03 Step Time Lambda 145 145.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.91946e+03 2.96230e+04 3.89941e+04 1.18095e+02 -3.01138e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.25068e+03 -5.08810e+04 1.27451e+04 -5.89926e+05 -2.69872e+04 Potential Pressure (bar) -5.79174e+05 -1.89304e+03 Step Time Lambda 146 146.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89715e+03 2.97286e+04 3.89907e+04 1.21684e+02 -3.01266e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.23465e+03 -5.08683e+04 1.27944e+04 -5.90103e+05 -2.69885e+04 Potential Pressure (bar) -5.79223e+05 -1.89356e+03 Step Time Lambda 147 147.00000 0.00000 Step Time Lambda 148 148.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75223e+03 2.96398e+04 3.89849e+04 1.19338e+02 -3.01326e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.24264e+03 -5.08738e+04 1.27834e+04 -5.90116e+05 -2.69885e+04 Potential Pressure (bar) -5.79486e+05 -1.89366e+03 Step Time Lambda 149 149.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.97655e+03 2.97193e+04 3.89537e+04 1.21851e+02 -3.01903e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.22609e+03 -5.08579e+04 1.28955e+04 -5.90676e+05 -2.69924e+04 Potential Pressure (bar) -5.79664e+05 -1.89553e+03 Step Time Lambda 150 150.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.79133e+03 2.95986e+04 3.89464e+04 1.18519e+02 -3.01975e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.23734e+03 -5.08658e+04 1.28780e+04 -5.90679e+05 -2.69925e+04 Potential Pressure (bar) -5.79997e+05 -1.89561e+03 Step Time Lambda 151 151.00000 0.00000 Step Time Lambda 152 152.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.78591e+03 2.96479e+04 3.89408e+04 1.20275e+02 -3.02105e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.22873e+03 -5.08586e+04 1.29142e+04 -5.90828e+05 -2.69936e+04 Potential Pressure (bar) -5.80072e+05 -1.89608e+03 Step Time Lambda 153 153.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.83566e+03 2.95821e+04 3.89321e+04 1.18041e+02 -3.02217e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.23613e+03 -5.08635e+04 1.29125e+04 -5.90881e+05 -2.69938e+04 Potential Pressure (bar) -5.80152e+05 -1.89632e+03 Step Time Lambda 154 154.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.83645e+03 2.96567e+04 3.89275e+04 1.20599e+02 -3.02343e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.22450e+03 -5.08541e+04 1.29554e+04 -5.91040e+05 -2.69951e+04 Potential Pressure (bar) -5.80199e+05 -1.89680e+03 Step Time Lambda 155 155.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.92477e+03 2.95666e+04 3.89179e+04 1.17428e+02 -3.02455e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.23561e+03 -5.08618e+04 1.29459e+04 -5.91076e+05 -2.69949e+04 Potential Pressure (bar) -5.80255e+05 -1.89700e+03 Step Time Lambda 156 156.00000 0.00000 Step Time Lambda 157 157.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.74668e+03 2.95995e+04 3.89162e+04 1.19154e+02 -3.02517e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.22749e+03 -5.08553e+04 1.29711e+04 -5.91166e+05 -2.69960e+04 Potential Pressure (bar) -5.80467e+05 -1.89726e+03 Step Time Lambda 158 158.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.01895e+03 2.95393e+04 3.88817e+04 1.16808e+02 -3.03063e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.23035e+03 -5.08544e+04 1.30437e+04 -5.91603e+05 -2.69984e+04 Potential Pressure (bar) -5.80655e+05 -1.89881e+03 Step Time Lambda 159 159.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.76143e+03 2.95874e+04 3.88803e+04 1.19314e+02 -3.03134e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.21890e+03 -5.08452e+04 1.30780e+04 -5.91716e+05 -2.69993e+04 Potential Pressure (bar) -5.80945e+05 -1.89913e+03 Step Time Lambda 160 160.00000 0.00000 Step Time Lambda 161 161.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.82106e+03 2.95400e+04 3.88712e+04 1.17630e+02 -3.03264e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.22385e+03 -5.08483e+04 1.30853e+04 -5.91794e+05 -2.70000e+04 Potential Pressure (bar) -5.81014e+05 -1.89944e+03 Step Time Lambda 162 162.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.78539e+03 2.95902e+04 3.88672e+04 1.19508e+02 -3.03374e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.21516e+03 -5.08410e+04 1.31202e+04 -5.91922e+05 -2.70009e+04 Potential Pressure (bar) -5.81096e+05 -1.89983e+03 Step Time Lambda 163 163.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88136e+03 2.95260e+04 3.88577e+04 1.17133e+02 -3.03490e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.22294e+03 -5.08464e+04 1.31205e+04 -5.91981e+05 -2.70008e+04 Potential Pressure (bar) -5.81133e+05 -1.90009e+03 Step Time Lambda 164 164.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.84030e+03 2.96013e+04 3.88544e+04 1.19864e+02 -3.03608e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.21095e+03 -5.08366e+04 1.31637e+04 -5.92125e+05 -2.70024e+04 Potential Pressure (bar) -5.81204e+05 -1.90052e+03 Step Time Lambda 165 165.00000 0.00000 Step Time Lambda 166 166.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75942e+03 2.95382e+04 3.88492e+04 1.18072e+02 -3.03666e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.21675e+03 -5.08408e+04 1.31580e+04 -5.92143e+05 -2.70021e+04 Potential Pressure (bar) -5.81377e+05 -1.90062e+03 Step Time Lambda 167 167.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89394e+03 2.95983e+04 3.88285e+04 1.20003e+02 -3.04079e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.20496e+03 -5.08296e+04 1.32459e+04 -5.92518e+05 -2.70048e+04 Potential Pressure (bar) -5.81491e+05 -1.90185e+03 Step Time Lambda 168 168.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.78990e+03 2.95109e+04 3.88221e+04 1.17439e+02 -3.04136e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.21335e+03 -5.08357e+04 1.32352e+04 -5.92528e+05 -2.70046e+04 Potential Pressure (bar) -5.81710e+05 -1.90081e+03 Step Time Lambda 169 169.00000 0.00000 Step Time Lambda 170 170.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.77314e+03 2.95471e+04 3.88173e+04 1.18812e+02 -3.04257e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.20674e+03 -5.08301e+04 1.32673e+04 -5.92648e+05 -2.70055e+04 Potential Pressure (bar) -5.81784e+05 -1.90118e+03 Step Time Lambda 171 171.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.82349e+03 2.94976e+04 3.88091e+04 1.17051e+02 -3.04364e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.21213e+03 -5.08337e+04 1.32717e+04 -5.92709e+05 -2.70054e+04 Potential Pressure (bar) -5.81847e+05 -1.90143e+03 Step Time Lambda 172 172.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.80507e+03 2.95523e+04 3.88050e+04 1.19052e+02 -3.04484e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.20316e+03 -5.08262e+04 1.33098e+04 -5.92840e+05 -2.70067e+04 Potential Pressure (bar) -5.81909e+05 -1.90183e+03 Step Time Lambda 173 173.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.88945e+03 2.94847e+04 3.87962e+04 1.16547e+02 -3.04587e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.21142e+03 -5.08321e+04 1.33073e+04 -5.92884e+05 -2.70067e+04 Potential Pressure (bar) -5.81947e+05 -1.90204e+03 Step Time Lambda 174 174.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.87539e+03 2.95668e+04 3.87930e+04 1.19458e+02 -3.04709e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.19907e+03 -5.08219e+04 1.33541e+04 -5.93032e+05 -2.70080e+04 Potential Pressure (bar) -5.81985e+05 -1.90247e+03 Step Time Lambda 175 175.00000 0.00000 Step Time Lambda 176 176.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75948e+03 2.94977e+04 3.87880e+04 1.17546e+02 -3.04764e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.20515e+03 -5.08264e+04 1.33466e+04 -5.93043e+05 -2.70076e+04 Potential Pressure (bar) -5.82193e+05 -1.90255e+03 Step Time Lambda 177 177.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.94261e+03 2.95615e+04 3.87598e+04 1.19593e+02 -3.05300e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.19184e+03 -5.08135e+04 1.34651e+04 -5.93527e+05 -2.70110e+04 Potential Pressure (bar) -5.82342e+05 -1.90255e+03 Step Time Lambda 178 178.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.79066e+03 2.94660e+04 3.87535e+04 1.16839e+02 -3.05369e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.20055e+03 -5.08200e+04 1.34519e+04 -5.93529e+05 -2.70107e+04 Potential Pressure (bar) -5.82610e+05 -1.90262e+03 Step Time Lambda 179 179.00000 0.00000 Step Time Lambda 180 180.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.78853e+03 2.95054e+04 3.87484e+04 1.18298e+02 -3.05502e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.19374e+03 -5.08141e+04 1.34878e+04 -5.93655e+05 -2.70119e+04 Potential Pressure (bar) -5.82669e+05 -1.90301e+03 Step Time Lambda 181 181.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.82648e+03 2.94535e+04 3.87410e+04 1.16431e+02 -3.05597e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.19948e+03 -5.08182e+04 1.34895e+04 -5.93700e+05 -2.70116e+04 Potential Pressure (bar) -5.82734e+05 -1.90321e+03 Step Time Lambda 182 182.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.83063e+03 2.95131e+04 3.87368e+04 1.18568e+02 -3.05727e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.19028e+03 -5.08105e+04 1.35311e+04 -5.93836e+05 -2.70129e+04 Potential Pressure (bar) -5.82770e+05 -1.90361e+03 Step Time Lambda 183 183.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.89912e+03 2.94416e+04 3.87284e+04 1.15906e+02 -3.05820e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.19896e+03 -5.08169e+04 1.35258e+04 -5.93866e+05 -2.70123e+04 Potential Pressure (bar) -5.82816e+05 -1.90378e+03 Step Time Lambda 184 184.00000 0.00000 Step Time Lambda 185 185.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.75563e+03 2.94677e+04 3.87269e+04 1.17355e+02 -3.05888e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.19253e+03 -5.08115e+04 1.35499e+04 -5.93943e+05 -2.70132e+04 Potential Pressure (bar) -5.82988e+05 -1.90400e+03 Steepest Descents converged to Fmax < 1000 in 186 steps Potential Energy = -5.8298788e+05 Maximum force = 9.5266382e+02 on atom 5487 Norm of force = 3.2556587e+01 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 ----------------------------------------------------------------------------- NB VdW [V&F] 64.968201 64.968 0.0 NB VdW & Elec. [V&F] 368574.233332 368574.233 77.7 1,4 nonbonded interactions 10.245066 922.056 0.2 Calc Weights 30.687768 1104.760 0.2 Spread Q Bspline 654.672384 1309.345 0.3 Gather F Bspline 654.672384 3928.034 0.8 3D-FFT 2365.401060 18923.208 4.0 Solve PME 2.678400 171.418 0.0 NS-Pairs 3547.057882 74488.216 15.7 Reset In Box 5.985480 17.956 0.0 CG-CoM 12.429096 37.287 0.0 Bonds 3.833832 226.196 0.0 Propers 12.551466 2874.286 0.6 Impropers 0.069936 14.547 0.0 Virial 10.296216 185.332 0.0 Settle 4.243776 1370.740 0.3 (null) 0.004836 0.000 0.0 ----------------------------------------------------------------------------- Total 474212.582 100.0 ----------------------------------------------------------------------------- D O M A I N D E C O M P O S I T I O N S T A T I S T I C S av. #atoms communicated per step for force: 2 x 61401.7 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 Computing: Nodes Th. Count Wall t (s) G-Cycles % ----------------------------------------------------------------------------- Domain decomp. 8 1 225 0.477 18.922 2.5 DD comm. load 8 1 1 0.000 0.001 0.0 Neighbor search 8 1 186 4.530 179.680 23.5 Comm. coord. 8 1 186 0.048 1.905 0.2 Force 8 1 186 3.602 142.892 18.7 Wait + Comm. F 8 1 186 0.019 0.743 0.1 PME mesh 8 1 186 0.883 35.014 4.6 Constraints 8 1 371 0.034 1.347 0.2 Comm. energies 8 1 186 0.002 0.068 0.0 Rest 8 9.646 382.661 50.1 ----------------------------------------------------------------------------- Total 8 19.240 763.236 100.0 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- PME redist. X/F 8 1 372 0.506 20.061 2.6 PME spread/gather 8 1 372 0.142 5.623 0.7 PME 3D-FFT 8 1 372 0.165 6.544 0.9 PME 3D-FFT Comm. 8 1 744 0.021 0.850 0.1 PME solve 8 1 186 0.048 1.923 0.3 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 153.640 19.240 798.5 (steps/hour) Performance: 34801.9 Finished mdrun on node 0 Thu Oct 29 13:46:32 2015