Log file opened on Wed Jun 20 17:23:49 2012 Host: kyleb-System-Product-Name pid: 17210 nodeid: 0 nnodes: 1 The Gromacs distribution was built Wed May 23 14:43:03 PDT 2012 by kyleb@kyleb-System-Product-Name [CMAKE] (Linux 3.2.0-24-generic x86_64) :-) G R O M A C S (-: Gromacs Runs One Microsecond At Cannonball Speeds :-) VERSION 4.5.5 (-: Written by Emile Apol, Rossen Apostolov, Herman J.C. Berendsen, Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra, Gerrit Groenhof, Peter Kasson, 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) 2001-2010, 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 General Public License as published by the Free Software Foundation; either version 2 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 = md nsteps = 100 init_step = 0 ns_type = Grid nstlist = 1 ndelta = 2 nstcomm = 20 comm_mode = Linear nstlog = 1 nstxout = 100000 nstvout = 500 nstfout = 0 nstcalcenergy = 1 nstenergy = 1 nstxtcout = 100 init_t = 0 delta_t = 1e-08 xtcprec = 1000 nkx = 0 nky = 0 nkz = 0 pme_order = 4 ewald_rtol = 1e-05 ewald_geometry = 0 epsilon_surface = 0 optimize_fft = FALSE ePBC = no bPeriodicMols = FALSE bContinuation = FALSE bShakeSOR = FALSE etc = No 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 andersen_seed = 815131 rlist = 10 rlistlong = 100 rtpi = 0.05 coulombtype = Cut-off rcoulomb_switch = 0 rcoulomb = 100 vdwtype = Cut-off rvdw_switch = 0 rvdw = 100 epsilon_r = 1 epsilon_rf = 1 tabext = 1 implicit_solvent = No gb_algorithm = Still gb_epsilon_solvent = 80 nstgbradii = 1 rgbradii = 0 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 free_energy = no init_lambda = 0 delta_lambda = 0 n_foreign_lambda = 0 sc_alpha = 0 sc_power = 0 sc_sigma = 0.3 sc_sigma_min = 0.3 nstdhdl = 10 separate_dhdl_file = yes dhdl_derivatives = yes dh_hist_size = 0 dh_hist_spacing = 0.1 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 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 = 1000 em_stepsize = 0.01 em_tol = 10 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 = 17209 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} userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 1734 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 Table routines are used for coulomb: FALSE Table routines are used for vdw: FALSE Cut-off's: NS: 10 Coulomb: 100 LJ: 100 System total charge: 2.000 Generated table with 50500 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 50500 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 50500 data points for 1-4 LJ12. Tabscale = 500 points/nm Configuring nonbonded kernels... Configuring standard C nonbonded kernels... Testing x86_64 SSE2 support... present. Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest There are: 579 Atoms Initial temperature: 299.923 K Started mdrun on node 0 Wed Jun 20 17:23:49 2012 Step Time Lambda 0 0.00000 0.00000 Grid: 5 x 5 x 4 cells Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35665e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92883e+02 2.16205e+03 3.05493e+03 2.99923e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 1 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35665e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92884e+02 2.16205e+03 3.05493e+03 2.99923e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 2 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35665e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92884e+02 2.16205e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 3 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35665e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92886e+02 2.16205e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 4 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35666e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92886e+02 2.16205e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 5 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35666e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92886e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 6 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35666e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92886e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 7 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35666e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92887e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 8 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35667e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92885e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 9 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35667e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92886e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 10 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35667e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92886e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 11 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35667e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92888e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 12 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35667e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92888e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 13 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35668e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92888e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 14 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35668e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92885e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 15 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35668e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92887e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 16 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35668e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92888e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 17 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35668e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92888e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 18 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35669e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92886e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 19 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35669e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92887e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 20 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35669e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92890e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 21 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35669e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92888e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 22 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35669e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92889e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 23 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35670e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92892e+02 2.16204e+03 3.05494e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 24 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35670e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92892e+02 2.16204e+03 3.05494e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 25 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35670e+02 2.84590e+03 3.61799e+02 1.10379e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92892e+02 2.16204e+03 3.05494e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 26 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35670e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92891e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 27 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35670e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92891e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 28 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35671e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92889e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 29 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35671e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92890e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 30 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35671e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92892e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 31 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35671e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92890e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 32 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35671e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92889e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 33 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35672e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92889e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 34 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35672e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92889e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 35 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35672e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92891e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 36 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35672e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92891e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 37 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35673e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92893e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 38 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35673e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92893e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 39 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35673e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92891e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 40 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35673e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92893e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 41 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35673e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92893e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 42 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35674e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92895e+02 2.16204e+03 3.05494e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 43 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35674e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92895e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 44 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35674e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92896e+02 2.16204e+03 3.05494e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 45 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35674e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92896e+02 2.16204e+03 3.05494e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 46 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35674e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92892e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 47 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35675e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92894e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 48 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35675e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92895e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 49 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35675e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92891e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 50 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35675e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92891e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 51 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35675e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15275e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92891e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 52 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35676e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92890e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 53 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35676e+02 2.84590e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92892e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 54 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35676e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92892e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 55 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35677e+02 2.84589e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92894e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 56 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35677e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92891e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 57 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35677e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92894e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 58 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35677e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92891e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 59 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35677e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92891e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 60 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35677e+02 2.84589e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92892e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 61 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35677e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92890e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 62 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35678e+02 2.84589e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92892e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 63 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35678e+02 2.84589e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92892e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 64 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35678e+02 2.84589e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92890e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 65 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35678e+02 2.84589e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92889e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 66 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35679e+02 2.84589e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92891e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 67 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35679e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92890e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 68 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35679e+02 2.84589e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92888e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 69 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35679e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92890e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 70 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35680e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92889e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 71 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35680e+02 2.84589e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92890e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 72 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35680e+02 2.84589e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92891e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 73 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35680e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92893e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 74 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35680e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92892e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 75 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35680e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92896e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 76 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35681e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92896e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 77 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35681e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92895e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 78 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35681e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92894e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 79 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35681e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92896e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 80 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35681e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92896e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 81 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35682e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92896e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 82 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35682e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92897e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 83 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35682e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92898e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 84 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35682e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92897e+02 2.16204e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 85 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35682e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92900e+02 2.16204e+03 3.05494e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 86 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35683e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92900e+02 2.16204e+03 3.05494e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 87 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35683e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92904e+02 2.16204e+03 3.05494e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 88 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35683e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92903e+02 2.16204e+03 3.05494e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 89 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35683e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92903e+02 2.16204e+03 3.05494e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 90 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35684e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92902e+02 2.16204e+03 3.05494e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 91 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35684e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92901e+02 2.16203e+03 3.05494e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 92 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35684e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92902e+02 2.16203e+03 3.05494e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 93 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35684e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92904e+02 2.16203e+03 3.05494e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 94 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35684e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92900e+02 2.16203e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 95 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35685e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92902e+02 2.16203e+03 3.05494e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 96 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35685e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92900e+02 2.16203e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 97 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35685e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92903e+02 2.16203e+03 3.05494e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 98 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35685e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92903e+02 2.16203e+03 3.05494e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 99 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35685e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92899e+02 2.16203e+03 3.05493e+03 2.99921e+02 Pressure (bar) 0.00000e+00 Step Time Lambda 100 0.00000 0.00000 Writing checkpoint, step 100 at Wed Jun 20 17:23:50 2012 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35686e+02 2.84589e+03 3.61800e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25293e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92902e+02 2.16203e+03 3.05494e+03 2.99921e+02 Pressure (bar) 0.00000e+00 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 101 steps using 101 frames Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.35675e+02 2.84590e+03 3.61799e+02 1.10378e+02 -4.42819e+01 LJ-14 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) 5.25292e+02 8.01089e+03 -9.15274e+02 0.00000e+00 -1.03375e+04 Coulomb (LR) Potential Kinetic En. Total Energy Temperature 0.00000e+00 8.92892e+02 2.16204e+03 3.05493e+03 2.99922e+02 Pressure (bar) 0.00000e+00 Total Virial (kJ/mol) -4.87452e+03 -4.56527e+02 -4.18486e+01 -4.56528e+02 -3.65775e+03 2.24034e+02 -4.18491e+01 2.24038e+02 -3.49911e+03 Pressure (bar) 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 Total Dipole (D) -4.30606e+00 3.58184e+02 8.28060e+01 M E G A - F L O P S A C C O U N T I N G RF=Reaction-Field FE=Free Energy SCFE=Soft-Core/Free Energy T=Tabulated W3=SPC/TIP3p W4=TIP4p (single or pairs) NF=No Forces Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- LJ 0.389961 12.869 1.2 Coulomb + LJ 16.297562 619.307 58.9 Outer nonbonded loop 0.116453 1.165 0.1 1,4 nonbonded interactions 0.153823 13.844 1.3 NS-Pairs 16.667525 350.018 33.3 CG-CoM 0.058479 0.175 0.0 Bonds 0.059085 3.486 0.3 Propers 0.200889 46.004 4.4 Impropers 0.009090 1.891 0.2 Virial 0.063024 1.134 0.1 Stop-CM 0.003474 0.035 0.0 Calc-Ekin 0.059058 1.595 0.2 (null) 0.000303 0.000 0.0 ----------------------------------------------------------------------------- Total 1051.522 100.0 ----------------------------------------------------------------------------- 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 Computing: Nodes Number G-Cycles Seconds % ----------------------------------------------------------------------- Neighbor search 1 101 1.471 0.5 53.2 Force 1 101 0.719 0.2 26.0 Write traj. 1 2 0.545 0.2 19.7 Update 1 101 0.011 0.0 0.4 Rest 1 0.021 0.0 0.8 ----------------------------------------------------------------------- Total 1 2.766 0.9 100.0 ----------------------------------------------------------------------- NODE (s) Real (s) (%) Time: 0.710 0.861 82.4 (Mnbf/s) (GFlops) (ns/day) (hour/ns) Performance: 23.504 1.481 0.000 195269.528 Finished mdrun on node 0 Wed Jun 20 17:23:50 2012