Log file opened on Wed Mar 4 16:30:53 2015 Host: etna.ii.uib.no pid: 16693 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 (-: GROwing Monsters And Cloning Shrimps :-) 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 = md nsteps = 250000000 init-step = 0 cutoff-scheme = Group ns_type = Grid nstlist = 5 ndelta = 2 nstcomm = 100 comm-mode = Linear nstlog = 5000 nstxout = 0 nstvout = 0 nstfout = 0 nstcalcenergy = 100 nstenergy = 5000 nstxtcout = 5000 init-t = 0 delta-t = 0.02 xtcprec = 1000 fourierspacing = 0.12 nkx = 52 nky = 52 nkz = 112 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 = V-rescale bPrintNHChains = FALSE nsttcouple = 5 epc = Parrinello-Rahman epctype = Semiisotropic nstpcouple = 5 tau-p = 12 ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} compress (3x3): compress[ 0]={ 3.00000e-04, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 3.00000e-04, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 3.00000e-04} refcoord-scaling = All 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 = Shift vdw-modifier = None rvdw-switch = 0.9 rvdw = 1.2 epsilon-r = 2.5 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 = 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 = 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: 109.987 4593.45 20150.6 ref-t: 300 300 300 tau-t: 1 1 1 anneal: No No No ann-npoints: 0 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 0 0 0 energygrp-flags[ 1]: 0 0 0 0 energygrp-flags[ 2]: 0 0 0 0 energygrp-flags[ 3]: 0 0 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 6 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 1.139 nm, Bond, atoms 1778 1779 multi-body bonded interactions: 1.139 nm, Improper Dih., atoms 1772 1778 Minimum cell size due to bonded interactions: 1.200 nm User supplied maximum distance required for P-LINCS: 1.200 nm Using 0 separate PME nodes, as there are too few total nodes for efficient splitting Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 Optimizing the DD grid for 6 cells with a minimum initial size of 1.500 nm The maximum allowed number of cells is: X 4 Y 4 Z 8 Domain decomposition grid 1 x 3 x 2, separate PME nodes 0 PME domain decomposition: 1 x 6 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 6 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: TRUE 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 Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm 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 LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. 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 NOTE: The number of threads is not equal to the number of (logical) cores and the -pin option is set to auto: will not pin thread to cores. This can lead to significant performance degradation. Consider using -pin on (and -pinoffset in case you run multiple jobs). Initializing Parallel LINear Constraint Solver ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess P-LINCS: A Parallel Linear Constraint Solver for molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 116-122 -------- -------- --- Thank You --- -------- -------- The number of constraints is 6025 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 242 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 2338 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 138 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: Y 1 Z 1 The initial domain decomposition cell size is: Y 2.06 nm Z 6.53 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 2.064 nm atoms separated by up to 5 constraints (-rcon) 2.064 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: Y 1 Z 1 The minimum size for domain decomposition cells is 1.200 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: Y 0.58 Z 0.18 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 virtual site constructions (-rcon) 1.200 nm atoms separated by up to 5 constraints (-rcon) 1.200 nm Making 2D domain decomposition grid 1 x 3 x 2, home cell index 0 0 0 Center of mass motion removal mode is Linear We have the following groups for center of mass motion removal: 0: rest ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ G. Bussi, D. Donadio and M. Parrinello Canonical sampling through velocity rescaling J. Chem. Phys. 126 (2007) pp. 014101 -------- -------- --- Thank You --- -------- -------- There are: 10294 Atoms There are: 138 VSites Charge group distribution at step 0: 774 772 789 787 779 773 Grid: 6 x 4 x 8 cells Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) RMS relative constraint deviation after constraining: 1.59e-04 Initial temperature: 297.635 K Started mdrun on node 0 Thu Jan 1 01:00:00 1970 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03080e+03 1.21784e+04 2.09889e+01 5.72927e+01 -8.96748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43793e+04 -1.52731e+04 -1.24040e+05 3.06907e+04 -9.33490e+04 Temperature Pressure (bar) Constr. rmsd 2.97032e+02 8.38756e+01 1.84656e-04 DD step 4 load imb.: force 9.8% DD step 4999 load imb.: force 8.6% Step Time Lambda 5000 100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95133e+03 1.19567e+04 2.72903e+01 7.46100e+01 -8.97282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37696e+04 -1.50715e+04 -1.23559e+05 3.09796e+04 -9.25798e+04 Temperature Pressure (bar) Constr. rmsd 2.99829e+02 -8.99425e+01 1.95046e-04 DD step 9999 load imb.: force 12.3% Step Time Lambda 10000 200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02010e+03 1.19969e+04 1.73934e+01 7.14894e+01 -8.97213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43540e+04 -1.52244e+04 -1.24194e+05 3.08979e+04 -9.32961e+04 Temperature Pressure (bar) Constr. rmsd 2.99037e+02 -3.80674e+01 2.00439e-04 DD step 14999 load imb.: force 10.4% Step Time Lambda 15000 300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95017e+03 1.19344e+04 2.93589e+01 5.61454e+01 -9.00532e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43293e+04 -1.50421e+04 -1.24455e+05 3.11456e+04 -9.33090e+04 Temperature Pressure (bar) Constr. rmsd 3.01435e+02 6.65461e+01 2.14159e-04 DD step 19999 load imb.: force 11.8% Step Time Lambda 20000 400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08961e+03 1.21036e+04 3.07681e+01 6.75559e+01 -9.00001e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43648e+04 -1.51878e+04 -1.24261e+05 3.05449e+04 -9.37163e+04 Temperature Pressure (bar) Constr. rmsd 2.95621e+02 2.77972e+01 1.93543e-04 DD step 24999 load imb.: force 11.4% Step Time Lambda 25000 500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13296e+03 1.21204e+04 3.21842e+01 4.18216e+01 -8.99575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46261e+04 -1.51967e+04 -1.24453e+05 3.10631e+04 -9.33898e+04 Temperature Pressure (bar) Constr. rmsd 3.00637e+02 1.52964e+01 1.95533e-04 DD step 29999 load imb.: force 10.3% Step Time Lambda 30000 600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00440e+03 1.19601e+04 2.40045e+01 4.28917e+01 -8.99484e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42866e+04 -1.51128e+04 -1.24316e+05 3.08444e+04 -9.34720e+04 Temperature Pressure (bar) Constr. rmsd 2.98520e+02 -1.48347e+01 2.10303e-04 DD step 34999 load imb.: force 8.6% Step Time Lambda 35000 700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85325e+03 1.19064e+04 2.27558e+01 5.81730e+01 -9.01782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42811e+04 -1.50804e+04 -1.24699e+05 3.07204e+04 -9.39786e+04 Temperature Pressure (bar) Constr. rmsd 2.97320e+02 1.30941e+01 1.94333e-04 DD step 39999 load imb.: force 9.0% Step Time Lambda 40000 800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99455e+03 1.21960e+04 7.68959e+00 4.47264e+01 -8.98931e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49617e+04 -1.51626e+04 -1.24774e+05 3.09843e+04 -9.37902e+04 Temperature Pressure (bar) Constr. rmsd 2.99874e+02 5.24481e+01 1.94589e-04 DD step 44999 load imb.: force 10.0% Step Time Lambda 45000 900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80954e+03 1.21929e+04 2.08115e+01 5.64270e+01 -8.94885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41437e+04 -1.50401e+04 -1.23593e+05 3.07202e+04 -9.28724e+04 Temperature Pressure (bar) Constr. rmsd 2.97318e+02 7.96125e+01 1.94538e-04 DD step 49999 load imb.: force 11.1% Step Time Lambda 50000 1000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05600e+03 1.21394e+04 1.43111e+01 7.53055e+01 -8.96839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48699e+04 -1.52153e+04 -1.24484e+05 3.10150e+04 -9.34691e+04 Temperature Pressure (bar) Constr. rmsd 3.00171e+02 -3.39804e+01 1.87646e-04 DD step 54999 load imb.: force 8.5% Step Time Lambda 55000 1100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06917e+03 1.22224e+04 1.18711e+01 6.66239e+01 -8.97651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50912e+04 -1.53519e+04 -1.24838e+05 3.10330e+04 -9.38052e+04 Temperature Pressure (bar) Constr. rmsd 3.00345e+02 -9.86787e-01 1.97723e-04 DD step 59999 load imb.: force 9.0% Step Time Lambda 60000 1200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09150e+03 1.19492e+04 1.16572e+01 5.91755e+01 -8.96416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44965e+04 -1.49854e+04 -1.24012e+05 3.12907e+04 -9.27212e+04 Temperature Pressure (bar) Constr. rmsd 3.02839e+02 -5.49872e+01 2.00020e-04 DD step 64999 load imb.: force 9.5% Step Time Lambda 65000 1300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18518e+03 1.22131e+04 1.95979e+01 5.21468e+01 -9.00008e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51447e+04 -1.53130e+04 -1.24989e+05 3.06534e+04 -9.43351e+04 Temperature Pressure (bar) Constr. rmsd 2.96671e+02 6.50272e+01 1.87412e-04 DD step 69999 load imb.: force 10.7% Step Time Lambda 70000 1400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12898e+03 1.21028e+04 1.99461e+01 6.48535e+01 -8.99434e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42436e+04 -1.51284e+04 -1.23999e+05 3.09737e+04 -9.30251e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 4.74665e+01 1.96504e-04 DD step 74999 load imb.: force 9.1% Step Time Lambda 75000 1500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05242e+03 1.19784e+04 2.93110e+01 7.24786e+01 -8.95384e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44610e+04 -1.51773e+04 -1.24044e+05 3.06920e+04 -9.33521e+04 Temperature Pressure (bar) Constr. rmsd 2.97045e+02 2.90268e+01 1.93908e-04 DD step 79999 load imb.: force 8.8% Step Time Lambda 80000 1600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97110e+03 1.19281e+04 7.77074e+00 5.75096e+01 -8.98421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40103e+04 -1.50001e+04 -1.23888e+05 3.07115e+04 -9.31765e+04 Temperature Pressure (bar) Constr. rmsd 2.97233e+02 -4.77466e+01 1.95301e-04 DD step 84999 load imb.: force 9.8% Step Time Lambda 85000 1700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14237e+03 1.23022e+04 9.43980e+00 5.88826e+01 -8.94146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50427e+04 -1.52880e+04 -1.24232e+05 3.11520e+04 -9.30804e+04 Temperature Pressure (bar) Constr. rmsd 3.01497e+02 -2.64706e+01 1.99833e-04 DD step 89999 load imb.: force 9.2% Step Time Lambda 90000 1800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00801e+03 1.20430e+04 1.29214e+01 6.60488e+01 -9.01390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43716e+04 -1.52380e+04 -1.24619e+05 3.13632e+04 -9.32554e+04 Temperature Pressure (bar) Constr. rmsd 3.03541e+02 1.57754e+01 1.98141e-04 DD step 94999 load imb.: force 8.3% Step Time Lambda 95000 1900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88255e+03 1.20827e+04 2.06753e+01 5.78008e+01 -8.95475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43338e+04 -1.52225e+04 -1.24060e+05 3.09898e+04 -9.30702e+04 Temperature Pressure (bar) Constr. rmsd 2.99927e+02 7.33717e+01 1.79681e-04 DD step 99999 load imb.: force 10.3% Step Time Lambda 100000 2000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11521e+03 1.20019e+04 2.02679e+01 9.17760e+01 -9.03141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46753e+04 -1.51305e+04 -1.24891e+05 3.08426e+04 -9.40483e+04 Temperature Pressure (bar) Constr. rmsd 2.98502e+02 3.85267e+01 1.87411e-04 DD step 104999 load imb.: force 9.0% Step Time Lambda 105000 2100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15429e+03 1.20997e+04 1.01242e+01 6.80606e+01 -8.94545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45629e+04 -1.51594e+04 -1.23845e+05 3.09620e+04 -9.28826e+04 Temperature Pressure (bar) Constr. rmsd 2.99658e+02 3.65117e+01 1.98558e-04 DD step 109999 load imb.: force 8.6% Step Time Lambda 110000 2200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98570e+03 1.19259e+04 1.99021e+01 4.79607e+01 -8.95102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43036e+04 -1.51123e+04 -1.23947e+05 3.09852e+04 -9.29614e+04 Temperature Pressure (bar) Constr. rmsd 2.99882e+02 -1.17370e+00 1.94147e-04 DD step 114999 load imb.: force 9.6% Step Time Lambda 115000 2300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00735e+03 1.21740e+04 1.23261e+01 6.43776e+01 -8.94620e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44020e+04 -1.52232e+04 -1.23829e+05 3.13374e+04 -9.24917e+04 Temperature Pressure (bar) Constr. rmsd 3.03291e+02 -4.06287e+01 1.98976e-04 DD step 119999 load imb.: force 8.4% Step Time Lambda 120000 2400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16611e+03 1.21678e+04 1.88584e+01 5.05002e+01 -9.03182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43659e+04 -1.51776e+04 -1.24458e+05 3.17043e+04 -9.27542e+04 Temperature Pressure (bar) Constr. rmsd 3.06842e+02 -4.38599e+01 1.96972e-04 DD step 124999 load imb.: force 8.5% Step Time Lambda 125000 2500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14133e+03 1.19693e+04 1.82620e+01 7.21951e+01 -9.01255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47552e+04 -1.51550e+04 -1.24835e+05 3.07441e+04 -9.40906e+04 Temperature Pressure (bar) Constr. rmsd 2.97549e+02 9.37703e+01 2.05122e-04 Writing checkpoint, step 127570 at Wed Mar 4 16:45:54 2015 DD step 129999 load imb.: force 11.3% Step Time Lambda 130000 2600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85161e+03 1.20874e+04 1.38509e+01 6.27190e+01 -8.97167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42300e+04 -1.49826e+04 -1.23914e+05 3.11502e+04 -9.27636e+04 Temperature Pressure (bar) Constr. rmsd 3.01479e+02 -7.43166e+01 1.93214e-04 DD step 134999 load imb.: force 10.2% Step Time Lambda 135000 2700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99039e+03 1.22209e+04 3.19769e+01 5.98176e+01 -8.99273e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46524e+04 -1.52031e+04 -1.24480e+05 3.07787e+04 -9.37010e+04 Temperature Pressure (bar) Constr. rmsd 2.97884e+02 -2.94743e+01 1.98852e-04 DD step 139999 load imb.: force 10.9% Step Time Lambda 140000 2800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98052e+03 1.19067e+04 1.51045e+01 9.21792e+01 -8.96423e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42826e+04 -1.50661e+04 -1.23997e+05 3.13738e+04 -9.26227e+04 Temperature Pressure (bar) Constr. rmsd 3.03644e+02 4.69025e+01 2.05396e-04 DD step 144999 load imb.: force 7.6% Step Time Lambda 145000 2900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34001e+03 1.21382e+04 3.12826e+01 5.46429e+01 -8.99605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46814e+04 -1.52286e+04 -1.24306e+05 3.11592e+04 -9.31471e+04 Temperature Pressure (bar) Constr. rmsd 3.01566e+02 -6.65098e+01 1.98704e-04 DD step 149999 load imb.: force 8.2% Step Time Lambda 150000 3000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01562e+03 1.20568e+04 1.28022e+01 5.16289e+01 -9.00639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40798e+04 -1.49904e+04 -1.23997e+05 3.06992e+04 -9.32980e+04 Temperature Pressure (bar) Constr. rmsd 2.97115e+02 -2.30355e+01 2.00536e-04 DD step 154999 load imb.: force 8.7% Step Time Lambda 155000 3100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12381e+03 1.22103e+04 1.00426e+01 6.50048e+01 -9.00298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47170e+04 -1.51990e+04 -1.24537e+05 3.02985e+04 -9.42380e+04 Temperature Pressure (bar) Constr. rmsd 2.93237e+02 -1.18017e+02 1.95248e-04 DD step 159999 load imb.: force 9.8% Step Time Lambda 160000 3200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09909e+03 1.19956e+04 1.75683e+01 7.59316e+01 -8.99771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41233e+04 -1.50642e+04 -1.23976e+05 3.09699e+04 -9.30065e+04 Temperature Pressure (bar) Constr. rmsd 2.99734e+02 1.08316e+01 1.94939e-04 DD step 164999 load imb.: force 9.6% Step Time Lambda 165000 3300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03702e+03 1.20707e+04 2.69665e+01 6.06441e+01 -9.00600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46339e+04 -1.52134e+04 -1.24712e+05 3.10053e+04 -9.37066e+04 Temperature Pressure (bar) Constr. rmsd 3.00077e+02 3.46700e+01 2.01594e-04 DD step 169999 load imb.: force 11.9% Step Time Lambda 170000 3400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99884e+03 1.22388e+04 2.64225e+01 4.55875e+01 -8.96146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46359e+04 -1.51160e+04 -1.24057e+05 3.06807e+04 -9.33762e+04 Temperature Pressure (bar) Constr. rmsd 2.96936e+02 -1.85966e+01 1.91519e-04 DD step 174999 load imb.: force 10.5% Step Time Lambda 175000 3500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90881e+03 1.22348e+04 2.26541e+01 5.01528e+01 -9.03470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39303e+04 -1.51675e+04 -1.24228e+05 3.07991e+04 -9.34292e+04 Temperature Pressure (bar) Constr. rmsd 2.98082e+02 -5.33056e+01 2.01374e-04 DD step 179999 load imb.: force 9.6% Step Time Lambda 180000 3600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99055e+03 1.19573e+04 1.52238e+01 6.19064e+01 -9.01651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42131e+04 -1.51700e+04 -1.24523e+05 3.09341e+04 -9.35891e+04 Temperature Pressure (bar) Constr. rmsd 2.99388e+02 -4.04845e+01 1.91506e-04 DD step 184999 load imb.: force 7.3% Step Time Lambda 185000 3700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11713e+03 1.22164e+04 1.02862e+01 6.25010e+01 -8.98164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51835e+04 -1.51916e+04 -1.24785e+05 3.10983e+04 -9.36868e+04 Temperature Pressure (bar) Constr. rmsd 3.00977e+02 -3.20401e+01 2.02860e-04 DD step 189999 load imb.: force 11.1% Step Time Lambda 190000 3800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88716e+03 1.20484e+04 1.05060e+01 5.80941e+01 -8.95580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47904e+04 -1.49946e+04 -1.24339e+05 3.08350e+04 -9.35038e+04 Temperature Pressure (bar) Constr. rmsd 2.98429e+02 -9.27431e+01 1.93499e-04 DD step 194999 load imb.: force 11.9% Step Time Lambda 195000 3900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13906e+03 1.21569e+04 1.20087e+01 6.20500e+01 -9.02299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45031e+04 -1.51819e+04 -1.24545e+05 3.07276e+04 -9.38173e+04 Temperature Pressure (bar) Constr. rmsd 2.97389e+02 -3.54482e+01 1.87385e-04 Writing checkpoint, step 198415 at Wed Mar 4 17:00:54 2015 DD step 199999 load imb.: force 9.9% Step Time Lambda 200000 4000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09718e+03 1.22168e+04 2.20103e+01 9.42681e+01 -9.00072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47354e+04 -1.51646e+04 -1.24477e+05 3.05502e+04 -9.39266e+04 Temperature Pressure (bar) Constr. rmsd 2.95673e+02 7.39449e+00 1.91735e-04 DD step 204999 load imb.: force 9.4% Step Time Lambda 205000 4100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17208e+03 1.22993e+04 3.84965e+01 4.75540e+01 -8.94099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52691e+04 -1.53730e+04 -1.24495e+05 3.10262e+04 -9.34685e+04 Temperature Pressure (bar) Constr. rmsd 3.00279e+02 2.16831e+00 1.97405e-04 DD step 209999 load imb.: force 8.6% Step Time Lambda 210000 4200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92721e+03 1.21076e+04 8.54880e+00 5.04900e+01 -8.99739e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44888e+04 -1.50875e+04 -1.24456e+05 3.10287e+04 -9.34276e+04 Temperature Pressure (bar) Constr. rmsd 3.00303e+02 4.44245e+01 1.96533e-04 DD step 214999 load imb.: force 10.8% Step Time Lambda 215000 4300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13038e+03 1.23558e+04 1.26056e+01 5.65116e+01 -8.94235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51622e+04 -1.54392e+04 -1.24470e+05 3.13997e+04 -9.30699e+04 Temperature Pressure (bar) Constr. rmsd 3.03894e+02 5.84496e+01 1.94599e-04 DD step 219999 load imb.: force 11.7% Step Time Lambda 220000 4400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79046e+03 1.21500e+04 2.45012e+01 3.90762e+01 -8.98707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44612e+04 -1.50340e+04 -1.24362e+05 3.06282e+04 -9.37336e+04 Temperature Pressure (bar) Constr. rmsd 2.96428e+02 -6.87081e+01 1.92970e-04 DD step 224999 load imb.: force 10.9% Step Time Lambda 225000 4500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01991e+03 1.20418e+04 1.20974e+01 5.47985e+01 -8.90825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46363e+04 -1.51864e+04 -1.23777e+05 3.10575e+04 -9.27191e+04 Temperature Pressure (bar) Constr. rmsd 3.00582e+02 2.59446e+01 2.07876e-04 DD step 229999 load imb.: force 9.4% Step Time Lambda 230000 4600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02662e+03 1.19631e+04 1.82787e+01 4.07875e+01 -8.92774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46286e+04 -1.51699e+04 -1.24027e+05 3.06294e+04 -9.33978e+04 Temperature Pressure (bar) Constr. rmsd 2.96439e+02 2.91054e+00 1.98447e-04 DD step 234999 load imb.: force 10.3% Step Time Lambda 235000 4700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10172e+03 1.19048e+04 2.72445e+01 5.39781e+01 -9.00010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44336e+04 -1.51295e+04 -1.24476e+05 3.13486e+04 -9.31277e+04 Temperature Pressure (bar) Constr. rmsd 3.03399e+02 -5.78134e+01 1.97601e-04 DD step 239999 load imb.: force 9.6% Step Time Lambda 240000 4800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05952e+03 1.19527e+04 1.45237e+01 6.99553e+01 -8.99844e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42529e+04 -1.51611e+04 -1.24302e+05 3.09109e+04 -9.33908e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 -3.11274e+01 1.92283e-04 DD step 244999 load imb.: force 10.3% Step Time Lambda 245000 4900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01338e+03 1.19113e+04 9.32894e+00 6.20133e+01 -8.98258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37586e+04 -1.49933e+04 -1.23582e+05 3.07200e+04 -9.28617e+04 Temperature Pressure (bar) Constr. rmsd 2.97316e+02 -5.81264e+00 1.93392e-04 DD step 249999 load imb.: force 11.3% Step Time Lambda 250000 5000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93407e+03 1.20197e+04 1.87303e+01 5.11123e+01 -9.00045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39140e+04 -1.50289e+04 -1.23924e+05 3.10799e+04 -9.28440e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 -6.56955e+01 2.06567e-04 DD step 254999 load imb.: force 9.7% Step Time Lambda 255000 5100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21591e+03 1.22199e+04 2.15811e+01 6.01939e+01 -9.01450e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48011e+04 -1.52473e+04 -1.24676e+05 3.08635e+04 -9.38124e+04 Temperature Pressure (bar) Constr. rmsd 2.98705e+02 2.35627e+01 2.13034e-04 DD step 259999 load imb.: force 9.6% Step Time Lambda 260000 5200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91939e+03 1.21220e+04 1.35302e+01 7.73139e+01 -8.96765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43814e+04 -1.51315e+04 -1.24057e+05 3.12228e+04 -9.28344e+04 Temperature Pressure (bar) Constr. rmsd 3.02182e+02 -6.68100e+01 2.03579e-04 DD step 264999 load imb.: force 8.5% Step Time Lambda 265000 5300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97408e+03 1.21570e+04 1.07932e+01 5.58353e+01 -9.00672e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39454e+04 -1.50892e+04 -1.23904e+05 3.11044e+04 -9.27998e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 2.42272e+01 1.92668e-04 DD step 269999 load imb.: force 25.7% Step Time Lambda 270000 5400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05062e+03 1.18886e+04 2.39449e+01 5.72190e+01 -8.96091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41237e+04 -1.49342e+04 -1.23647e+05 3.11615e+04 -9.24851e+04 Temperature Pressure (bar) Constr. rmsd 3.01589e+02 -3.11198e+01 1.97803e-04 Writing checkpoint, step 270605 at Wed Mar 4 17:15:54 2015 DD step 274999 load imb.: force 11.1% Step Time Lambda 275000 5500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15301e+03 1.19989e+04 1.15834e+01 6.21293e+01 -9.00151e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41177e+04 -1.50944e+04 -1.24002e+05 3.15710e+04 -9.24305e+04 Temperature Pressure (bar) Constr. rmsd 3.05552e+02 -5.52839e+01 1.95535e-04 DD step 279999 load imb.: force 9.6% Step Time Lambda 280000 5600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04093e+03 1.21317e+04 2.29724e+01 5.49431e+01 -8.97390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42391e+04 -1.51328e+04 -1.23860e+05 3.10286e+04 -9.28318e+04 Temperature Pressure (bar) Constr. rmsd 3.00302e+02 5.81835e+01 2.05411e-04 DD step 284999 load imb.: force 11.7% Step Time Lambda 285000 5700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14069e+03 1.17350e+04 3.20543e+01 6.13343e+01 -8.97016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39771e+04 -1.50134e+04 -1.23723e+05 3.11295e+04 -9.25934e+04 Temperature Pressure (bar) Constr. rmsd 3.01279e+02 7.23324e+01 2.02236e-04 DD step 289999 load imb.: force 8.6% Step Time Lambda 290000 5800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94219e+03 1.20673e+04 2.16076e+01 5.59442e+01 -8.98914e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50673e+04 -1.51000e+04 -1.24972e+05 3.17094e+04 -9.32623e+04 Temperature Pressure (bar) Constr. rmsd 3.06892e+02 3.49409e+01 1.99559e-04 DD step 294999 load imb.: force 9.8% Step Time Lambda 295000 5900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98694e+03 1.22029e+04 1.64526e+01 5.35945e+01 -8.99548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47237e+04 -1.51108e+04 -1.24529e+05 3.12599e+04 -9.32696e+04 Temperature Pressure (bar) Constr. rmsd 3.02541e+02 -1.23838e+01 1.97303e-04 DD step 299999 load imb.: force 9.3% Step Time Lambda 300000 6000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07905e+03 1.20080e+04 1.92503e+01 6.70203e+01 -8.99785e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40142e+04 -1.50157e+04 -1.23835e+05 3.10339e+04 -9.28012e+04 Temperature Pressure (bar) Constr. rmsd 3.00354e+02 2.41418e+01 1.97439e-04 DD step 304999 load imb.: force 8.4% Step Time Lambda 305000 6100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14106e+03 1.20050e+04 1.61393e+01 6.31749e+01 -9.02299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38584e+04 -1.51260e+04 -1.23989e+05 3.09553e+04 -9.30336e+04 Temperature Pressure (bar) Constr. rmsd 2.99593e+02 -9.32523e+01 1.94279e-04 DD step 309999 load imb.: force 8.1% Step Time Lambda 310000 6200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04350e+03 1.20875e+04 1.14285e+01 6.55040e+01 -8.98128e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45663e+04 -1.52555e+04 -1.24427e+05 3.07758e+04 -9.36510e+04 Temperature Pressure (bar) Constr. rmsd 2.97856e+02 9.96480e+00 1.98668e-04 DD step 314999 load imb.: force 8.7% Step Time Lambda 315000 6300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89447e+03 1.19012e+04 2.31196e+01 5.33662e+01 -9.05137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36887e+04 -1.49050e+04 -1.24235e+05 3.08362e+04 -9.33990e+04 Temperature Pressure (bar) Constr. rmsd 2.98440e+02 7.41398e+00 1.91621e-04 DD step 319999 load imb.: force 9.1% Step Time Lambda 320000 6400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98622e+03 1.19379e+04 9.18391e+00 5.29743e+01 -9.02888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44904e+04 -1.51907e+04 -1.24984e+05 3.08413e+04 -9.41423e+04 Temperature Pressure (bar) Constr. rmsd 2.98490e+02 -1.88941e+01 1.99444e-04 DD step 324999 load imb.: force 10.6% Step Time Lambda 325000 6500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17691e+03 1.19696e+04 1.15031e+01 5.94799e+01 -9.01641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45288e+04 -1.50588e+04 -1.24534e+05 3.09096e+04 -9.36246e+04 Temperature Pressure (bar) Constr. rmsd 2.99151e+02 -9.25458e+01 1.97346e-04 DD step 329999 load imb.: force 9.9% Step Time Lambda 330000 6600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99025e+03 1.18999e+04 2.05601e+01 5.96950e+01 -9.01827e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37087e+04 -1.50290e+04 -1.23950e+05 3.09111e+04 -9.30389e+04 Temperature Pressure (bar) Constr. rmsd 2.99165e+02 -2.38924e+01 1.87106e-04 DD step 334999 load imb.: force 9.4% Step Time Lambda 335000 6700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81547e+03 1.17890e+04 1.73131e+01 5.93589e+01 -8.99629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38748e+04 -1.49062e+04 -1.24063e+05 3.08299e+04 -9.32330e+04 Temperature Pressure (bar) Constr. rmsd 2.98379e+02 3.75687e+01 1.97391e-04 DD step 339999 load imb.: force 11.0% Step Time Lambda 340000 6800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11467e+03 1.18527e+04 1.24493e+01 5.20053e+01 -8.99005e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39378e+04 -1.52314e+04 -1.24038e+05 3.09111e+04 -9.31269e+04 Temperature Pressure (bar) Constr. rmsd 2.99165e+02 -5.24489e+01 1.89861e-04 Writing checkpoint, step 343240 at Wed Mar 4 17:30:54 2015 DD step 344999 load imb.: force 10.1% Step Time Lambda 345000 6900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07733e+03 1.20302e+04 1.15366e+01 5.20737e+01 -9.01593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49101e+04 -1.51041e+04 -1.25002e+05 3.07614e+04 -9.42411e+04 Temperature Pressure (bar) Constr. rmsd 2.97716e+02 4.73565e+01 1.98801e-04 DD step 349999 load imb.: force 9.8% Step Time Lambda 350000 7000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97369e+03 1.16724e+04 1.10709e+01 5.49938e+01 -8.98875e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39547e+04 -1.49373e+04 -1.24067e+05 3.10170e+04 -9.30504e+04 Temperature Pressure (bar) Constr. rmsd 3.00190e+02 8.28822e+01 1.94726e-04 DD step 354999 load imb.: force 9.8% Step Time Lambda 355000 7100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01480e+03 1.21287e+04 1.53910e+01 5.00200e+01 -8.97979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47385e+04 -1.51539e+04 -1.24481e+05 3.12954e+04 -9.31860e+04 Temperature Pressure (bar) Constr. rmsd 3.02885e+02 3.21572e+01 2.02978e-04 DD step 359999 load imb.: force 9.6% Step Time Lambda 360000 7200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98473e+03 1.21208e+04 1.37173e+01 4.34139e+01 -9.00182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41722e+04 -1.50675e+04 -1.24095e+05 3.09981e+04 -9.30971e+04 Temperature Pressure (bar) Constr. rmsd 3.00007e+02 7.64516e+00 1.93191e-04 DD step 364999 load imb.: force 9.7% Step Time Lambda 365000 7300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85444e+03 1.19759e+04 5.59543e+00 7.54588e+01 -9.02505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41360e+04 -1.50212e+04 -1.24496e+05 3.05880e+04 -9.39082e+04 Temperature Pressure (bar) Constr. rmsd 2.96038e+02 -3.75267e+01 1.92677e-04 DD step 369999 load imb.: force 9.9% Step Time Lambda 370000 7400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12399e+03 1.19656e+04 1.78302e+01 3.57083e+01 -8.98251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39342e+04 -1.51500e+04 -1.23766e+05 3.13304e+04 -9.24357e+04 Temperature Pressure (bar) Constr. rmsd 3.03223e+02 -5.59208e+01 1.98102e-04 DD step 374999 load imb.: force 9.7% Step Time Lambda 375000 7500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93259e+03 1.20066e+04 1.44465e+01 5.14381e+01 -8.96863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42029e+04 -1.48998e+04 -1.23784e+05 3.12883e+04 -9.24956e+04 Temperature Pressure (bar) Constr. rmsd 3.02816e+02 2.73739e+01 2.20943e-04 DD step 379999 load imb.: force 8.6% Step Time Lambda 380000 7600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89924e+03 1.22408e+04 1.41878e+01 8.04972e+01 -8.98924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45799e+04 -1.51249e+04 -1.24363e+05 3.10197e+04 -9.33428e+04 Temperature Pressure (bar) Constr. rmsd 3.00216e+02 -6.84083e+00 1.88601e-04 DD step 384999 load imb.: force 10.1% Step Time Lambda 385000 7700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95252e+03 1.18809e+04 1.69423e+01 5.74290e+01 -8.96312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43945e+04 -1.49963e+04 -1.24114e+05 3.07692e+04 -9.33450e+04 Temperature Pressure (bar) Constr. rmsd 2.97792e+02 4.47523e+01 1.92016e-04 DD step 389999 load imb.: force 9.7% Step Time Lambda 390000 7800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28199e+03 1.19531e+04 1.72505e+01 4.41672e+01 -8.97038e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50319e+04 -1.51992e+04 -1.24638e+05 3.03847e+04 -9.42536e+04 Temperature Pressure (bar) Constr. rmsd 2.94071e+02 -1.47249e+01 1.84519e-04 DD step 394999 load imb.: force 10.7% Step Time Lambda 395000 7900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94885e+03 1.21089e+04 5.18018e+00 6.34711e+01 -8.97330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41851e+04 -1.52308e+04 -1.24022e+05 3.08610e+04 -9.31615e+04 Temperature Pressure (bar) Constr. rmsd 2.98681e+02 -4.29249e+01 2.00073e-04 DD step 399999 load imb.: force 9.7% Step Time Lambda 400000 8000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08123e+03 1.19505e+04 1.25517e+01 6.87504e+01 -8.94003e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37659e+04 -1.51280e+04 -1.23181e+05 3.12088e+04 -9.19723e+04 Temperature Pressure (bar) Constr. rmsd 3.02046e+02 1.72118e+01 1.91583e-04 DD step 404999 load imb.: force 9.7% Step Time Lambda 405000 8100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84801e+03 1.19458e+04 9.81361e+00 3.79377e+01 -8.93692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44290e+04 -1.50618e+04 -1.24018e+05 3.09945e+04 -9.30239e+04 Temperature Pressure (bar) Constr. rmsd 2.99973e+02 2.81613e+00 2.11816e-04 DD step 409999 load imb.: force 9.8% Step Time Lambda 410000 8200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20250e+03 1.21365e+04 1.46881e+01 7.28530e+01 -9.01948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42223e+04 -1.53107e+04 -1.24301e+05 3.10588e+04 -9.32423e+04 Temperature Pressure (bar) Constr. rmsd 3.00595e+02 -1.84345e+01 1.95258e-04 DD step 414999 load imb.: force 9.2% Step Time Lambda 415000 8300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86114e+03 1.23081e+04 1.38470e+01 6.04483e+01 -8.99200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43844e+04 -1.51586e+04 -1.24220e+05 3.08272e+04 -9.33924e+04 Temperature Pressure (bar) Constr. rmsd 2.98353e+02 1.25954e+00 1.98793e-04 DD step 419999 load imb.: force 11.1% Step Time Lambda 420000 8400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10016e+03 1.21911e+04 2.00946e+01 6.18385e+01 -8.97997e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46791e+04 -1.52067e+04 -1.24312e+05 3.07128e+04 -9.35995e+04 Temperature Pressure (bar) Constr. rmsd 2.97246e+02 -3.40946e+01 1.99889e-04 DD step 424999 load imb.: force 10.4% Step Time Lambda 425000 8500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01873e+03 1.19408e+04 1.56235e+01 7.45614e+01 -8.99595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42768e+04 -1.51154e+04 -1.24302e+05 3.10689e+04 -9.32331e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 3.61421e+01 1.95671e-04 Writing checkpoint, step 427715 at Wed Mar 4 17:45:54 2015 DD step 429999 load imb.: force 10.4% Step Time Lambda 430000 8600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24823e+03 1.20069e+04 3.57392e+01 5.06840e+01 -9.00256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42801e+04 -1.52768e+04 -1.24241e+05 3.13278e+04 -9.29131e+04 Temperature Pressure (bar) Constr. rmsd 3.03199e+02 -2.65470e+01 2.05862e-04 DD step 434999 load imb.: force 9.8% Step Time Lambda 435000 8700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97675e+03 1.20831e+04 2.12031e+01 7.55365e+01 -8.96440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48385e+04 -1.51901e+04 -1.24516e+05 3.12849e+04 -9.32311e+04 Temperature Pressure (bar) Constr. rmsd 3.02783e+02 3.64258e+01 2.02193e-04 DD step 439999 load imb.: force 9.4% Step Time Lambda 440000 8800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01154e+03 1.21845e+04 9.64240e+00 5.05851e+01 -9.02974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43814e+04 -1.52633e+04 -1.24686e+05 3.10181e+04 -9.36678e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 -8.30643e+00 1.90818e-04 DD step 444999 load imb.: force 10.7% Step Time Lambda 445000 8900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16280e+03 1.21401e+04 1.51928e+01 4.05395e+01 -8.99290e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42818e+04 -1.52339e+04 -1.24086e+05 3.11465e+04 -9.29396e+04 Temperature Pressure (bar) Constr. rmsd 3.01444e+02 -1.79214e+01 2.01128e-04 DD step 449999 load imb.: force 9.7% Step Time Lambda 450000 9000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01690e+03 1.22164e+04 1.25036e+01 6.16893e+01 -8.98468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42746e+04 -1.50891e+04 -1.23903e+05 3.06753e+04 -9.32277e+04 Temperature Pressure (bar) Constr. rmsd 2.96884e+02 -3.59793e+01 1.86816e-04 DD step 454999 load imb.: force 10.0% Step Time Lambda 455000 9100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88279e+03 1.19045e+04 7.17916e+00 6.06055e+01 -8.97481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43850e+04 -1.50877e+04 -1.24366e+05 3.09599e+04 -9.34059e+04 Temperature Pressure (bar) Constr. rmsd 2.99638e+02 3.33422e+01 1.99114e-04 DD step 459999 load imb.: force 11.2% Step Time Lambda 460000 9200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05486e+03 1.19623e+04 2.26663e+01 3.89885e+01 -8.97403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47211e+04 -1.50021e+04 -1.24385e+05 3.10122e+04 -9.33725e+04 Temperature Pressure (bar) Constr. rmsd 3.00144e+02 1.04661e+02 1.89349e-04 DD step 464999 load imb.: force 11.6% Step Time Lambda 465000 9300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99338e+03 1.18567e+04 1.38132e+01 6.41882e+01 -9.03354e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40908e+04 -1.49348e+04 -1.24433e+05 3.07600e+04 -9.36729e+04 Temperature Pressure (bar) Constr. rmsd 2.97703e+02 -2.47825e+01 1.96836e-04 DD step 469999 load imb.: force 12.6% Step Time Lambda 470000 9400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01898e+03 1.20708e+04 6.42549e+00 5.49900e+01 -8.98965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42630e+04 -1.52288e+04 -1.24237e+05 3.15383e+04 -9.26988e+04 Temperature Pressure (bar) Constr. rmsd 3.05236e+02 3.35649e+01 2.01224e-04 DD step 474999 load imb.: force 9.7% Step Time Lambda 475000 9500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97934e+03 1.20528e+04 1.33652e+01 5.00386e+01 -8.98511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52128e+04 -1.50799e+04 -1.25048e+05 3.11631e+04 -9.38851e+04 Temperature Pressure (bar) Constr. rmsd 3.01604e+02 -4.68791e+01 2.09113e-04 DD step 479999 load imb.: force 8.6% Step Time Lambda 480000 9600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03731e+03 1.21100e+04 1.26922e+01 7.42266e+01 -8.99506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47724e+04 -1.51908e+04 -1.24680e+05 3.14587e+04 -9.32209e+04 Temperature Pressure (bar) Constr. rmsd 3.04465e+02 1.00392e+02 1.89102e-04 DD step 484999 load imb.: force 11.5% Step Time Lambda 485000 9700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93086e+03 1.18891e+04 1.17649e+01 7.07145e+01 -8.99019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41570e+04 -1.49193e+04 -1.24076e+05 3.10911e+04 -9.29846e+04 Temperature Pressure (bar) Constr. rmsd 3.00907e+02 -6.04684e+01 2.00907e-04 DD step 489999 load imb.: force 10.1% Step Time Lambda 490000 9800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04708e+03 1.20644e+04 1.76979e+01 6.96604e+01 -9.05669e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45786e+04 -1.51251e+04 -1.25072e+05 3.02331e+04 -9.48387e+04 Temperature Pressure (bar) Constr. rmsd 2.92604e+02 4.88702e+01 1.88557e-04 DD step 494999 load imb.: force 8.2% Step Time Lambda 495000 9900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10392e+03 1.19984e+04 1.37045e+01 8.06261e+01 -8.96903e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47195e+04 -1.51947e+04 -1.24408e+05 3.08825e+04 -9.35253e+04 Temperature Pressure (bar) Constr. rmsd 2.98889e+02 -9.15623e+00 2.00085e-04 DD step 499999 load imb.: force 9.7% Step Time Lambda 500000 10000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11672e+03 1.20802e+04 1.28394e+01 5.93935e+01 -8.99837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42014e+04 -1.50922e+04 -1.24008e+05 3.06626e+04 -9.33455e+04 Temperature Pressure (bar) Constr. rmsd 2.96760e+02 5.81428e+01 1.89630e-04 Writing checkpoint, step 501345 at Wed Mar 4 18:00:54 2015 DD step 504999 load imb.: force 9.6% Step Time Lambda 505000 10100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01724e+03 1.21140e+04 2.93089e+01 4.77487e+01 -8.97633e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43921e+04 -1.52644e+04 -1.24212e+05 3.12098e+04 -9.30017e+04 Temperature Pressure (bar) Constr. rmsd 3.02057e+02 -7.47127e+01 2.27529e-04 DD step 509999 load imb.: force 9.5% Step Time Lambda 510000 10200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09409e+03 1.20465e+04 2.06892e+01 5.48644e+01 -9.05058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44248e+04 -1.51688e+04 -1.24883e+05 3.11172e+04 -9.37661e+04 Temperature Pressure (bar) Constr. rmsd 3.01160e+02 -4.36131e+01 1.95058e-04 DD step 514999 load imb.: force 11.3% Step Time Lambda 515000 10300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98027e+03 1.20310e+04 9.46805e+00 5.80166e+01 -8.99123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44672e+04 -1.50351e+04 -1.24336e+05 3.10094e+04 -9.33264e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 3.65274e+01 2.02266e-04 DD step 519999 load imb.: force 10.3% Step Time Lambda 520000 10400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29239e+03 1.21416e+04 9.99660e+00 3.71807e+01 -8.96710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47330e+04 -1.53558e+04 -1.24279e+05 3.06864e+04 -9.35923e+04 Temperature Pressure (bar) Constr. rmsd 2.96991e+02 4.89398e+01 1.95979e-04 DD step 524999 load imb.: force 10.0% Step Time Lambda 525000 10500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11577e+03 1.21374e+04 1.89698e+01 1.12524e+02 -9.02735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43552e+04 -1.52705e+04 -1.24514e+05 3.09309e+04 -9.35836e+04 Temperature Pressure (bar) Constr. rmsd 2.99357e+02 -4.69810e+01 1.90120e-04 DD step 529999 load imb.: force 12.6% Step Time Lambda 530000 10600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08857e+03 1.18934e+04 1.82380e+01 5.87177e+01 -9.03619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40626e+04 -1.50935e+04 -1.24459e+05 3.07996e+04 -9.36595e+04 Temperature Pressure (bar) Constr. rmsd 2.98086e+02 -3.11451e+01 1.91969e-04 DD step 534999 load imb.: force 10.1% Step Time Lambda 535000 10700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97093e+03 1.19583e+04 2.35380e+00 5.29836e+01 -9.00292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39340e+04 -1.50493e+04 -1.24028e+05 3.08928e+04 -9.31351e+04 Temperature Pressure (bar) Constr. rmsd 2.98989e+02 -1.01940e+02 1.78760e-04 DD step 539999 load imb.: force 9.0% Step Time Lambda 540000 10800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90663e+03 1.19301e+04 1.02866e+01 5.00512e+01 -8.99575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45231e+04 -1.51092e+04 -1.24693e+05 3.16945e+04 -9.29983e+04 Temperature Pressure (bar) Constr. rmsd 3.06747e+02 5.67534e+01 1.98799e-04 DD step 544999 load imb.: force 8.3% Step Time Lambda 545000 10900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84960e+03 1.20303e+04 9.58826e+00 6.52044e+01 -8.99742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41265e+04 -1.50792e+04 -1.24225e+05 3.11326e+04 -9.30926e+04 Temperature Pressure (bar) Constr. rmsd 3.01310e+02 6.40707e+01 1.89665e-04 DD step 549999 load imb.: force 9.9% Step Time Lambda 550000 11000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09849e+03 1.20904e+04 2.11543e+01 5.52936e+01 -8.98853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41843e+04 -1.51188e+04 -1.23923e+05 3.07401e+04 -9.31831e+04 Temperature Pressure (bar) Constr. rmsd 2.97510e+02 -4.72521e+01 1.91101e-04 DD step 554999 load imb.: force 9.6% Step Time Lambda 555000 11100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18892e+03 1.20338e+04 1.18976e+01 5.97021e+01 -9.02565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48568e+04 -1.51631e+04 -1.24982e+05 3.08180e+04 -9.41640e+04 Temperature Pressure (bar) Constr. rmsd 2.98265e+02 4.75828e+01 1.95051e-04 DD step 559999 load imb.: force 12.0% Step Time Lambda 560000 11200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34279e+03 1.19863e+04 2.64057e+01 5.50994e+01 -9.04974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43359e+04 -1.51990e+04 -1.24622e+05 3.10497e+04 -9.35720e+04 Temperature Pressure (bar) Constr. rmsd 3.00506e+02 1.31093e+01 1.89345e-04 DD step 564999 load imb.: force 10.5% Step Time Lambda 565000 11300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90422e+03 1.19650e+04 2.83640e+01 4.94895e+01 -8.98400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42393e+04 -1.50274e+04 -1.24160e+05 3.13347e+04 -9.28249e+04 Temperature Pressure (bar) Constr. rmsd 3.03265e+02 -3.61279e+01 2.01943e-04 DD step 569999 load imb.: force 10.3% Step Time Lambda 570000 11400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13753e+03 1.21188e+04 2.56815e+01 5.33530e+01 -8.95707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45558e+04 -1.52006e+04 -1.23992e+05 3.07438e+04 -9.32479e+04 Temperature Pressure (bar) Constr. rmsd 2.97547e+02 -3.59505e+01 2.03238e-04 DD step 574999 load imb.: force 10.8% Step Time Lambda 575000 11500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98714e+03 1.19250e+04 2.25664e+01 5.16357e+01 -8.99918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42347e+04 -1.50818e+04 -1.24322e+05 3.10804e+04 -9.32416e+04 Temperature Pressure (bar) Constr. rmsd 3.00804e+02 -9.75669e+00 1.95562e-04 Writing checkpoint, step 579580 at Wed Mar 4 18:15:54 2015 DD step 579999 load imb.: force 11.2% Step Time Lambda 580000 11600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06574e+03 1.21070e+04 2.22831e+01 6.64660e+01 -8.95112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47275e+04 -1.52167e+04 -1.24194e+05 3.09143e+04 -9.32797e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 3.85481e+01 1.91002e-04 DD step 584999 load imb.: force 10.5% Step Time Lambda 585000 11700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09360e+03 1.20178e+04 2.52619e+01 2.96752e+01 -9.04040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38951e+04 -1.50951e+04 -1.24228e+05 3.09623e+04 -9.32656e+04 Temperature Pressure (bar) Constr. rmsd 2.99661e+02 -1.71497e+01 2.06029e-04 DD step 589999 load imb.: force 10.1% Step Time Lambda 590000 11800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83420e+03 1.20214e+04 1.77419e+01 5.95420e+01 -8.99682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42456e+04 -1.49403e+04 -1.24221e+05 3.11726e+04 -9.30487e+04 Temperature Pressure (bar) Constr. rmsd 3.01696e+02 -4.33329e+01 2.01195e-04 DD step 594999 load imb.: force 8.7% Step Time Lambda 595000 11900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08391e+03 1.21785e+04 1.18820e+01 6.69551e+01 -9.01096e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47522e+04 -1.52458e+04 -1.24766e+05 3.06329e+04 -9.41334e+04 Temperature Pressure (bar) Constr. rmsd 2.96473e+02 -1.71687e+01 2.01273e-04 DD step 599999 load imb.: force 9.8% Step Time Lambda 600000 12000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01531e+03 1.21457e+04 1.76712e+01 5.24605e+01 -9.02397e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45127e+04 -1.50898e+04 -1.24611e+05 3.11933e+04 -9.34178e+04 Temperature Pressure (bar) Constr. rmsd 3.01896e+02 -5.85823e+01 1.90249e-04 DD step 604999 load imb.: force 9.1% Step Time Lambda 605000 12100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08572e+03 1.19176e+04 7.18921e+00 5.34520e+01 -9.01516e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35258e+04 -1.50756e+04 -1.23689e+05 3.10094e+04 -9.26797e+04 Temperature Pressure (bar) Constr. rmsd 3.00117e+02 -3.63298e+01 1.97365e-04 DD step 609999 load imb.: force 9.1% Step Time Lambda 610000 12200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06274e+03 1.21977e+04 1.96276e+01 6.78049e+01 -8.99312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46868e+04 -1.52457e+04 -1.24516e+05 3.11083e+04 -9.34076e+04 Temperature Pressure (bar) Constr. rmsd 3.01074e+02 -1.79491e+01 1.93273e-04 DD step 614999 load imb.: force 10.1% Step Time Lambda 615000 12300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98763e+03 1.19289e+04 2.57330e+01 3.60593e+01 -8.99121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44807e+04 -1.51285e+04 -1.24543e+05 3.08304e+04 -9.37125e+04 Temperature Pressure (bar) Constr. rmsd 2.98384e+02 -2.28930e+01 1.93380e-04 DD step 619999 load imb.: force 7.5% Step Time Lambda 620000 12400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93697e+03 1.19813e+04 1.47519e+01 5.04335e+01 -8.96913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45723e+04 -1.50469e+04 -1.24327e+05 3.11628e+04 -9.31643e+04 Temperature Pressure (bar) Constr. rmsd 3.01601e+02 -6.56090e+01 1.94496e-04 DD step 624999 load imb.: force 11.4% Step Time Lambda 625000 12500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00674e+03 1.22045e+04 1.31595e+01 6.75067e+01 -8.96374e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40454e+04 -1.52274e+04 -1.23618e+05 3.07262e+04 -9.28921e+04 Temperature Pressure (bar) Constr. rmsd 2.97376e+02 3.53029e+01 1.98977e-04 DD step 629999 load imb.: force 9.1% Step Time Lambda 630000 12600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90612e+03 1.20567e+04 1.78884e+01 4.47868e+01 -9.02109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45645e+04 -1.51054e+04 -1.24855e+05 3.16951e+04 -9.31603e+04 Temperature Pressure (bar) Constr. rmsd 3.06753e+02 1.74731e+01 1.90010e-04 DD step 634999 load imb.: force 10.5% Step Time Lambda 635000 12700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99531e+03 1.20470e+04 1.97812e+01 5.54674e+01 -8.96959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43616e+04 -1.50666e+04 -1.24007e+05 3.14090e+04 -9.25975e+04 Temperature Pressure (bar) Constr. rmsd 3.03984e+02 1.06221e+01 1.96543e-04 DD step 639999 load imb.: force 9.5% Step Time Lambda 640000 12800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09811e+03 1.20038e+04 1.39170e+01 5.97426e+01 -9.00925e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44054e+04 -1.51218e+04 -1.24444e+05 3.07418e+04 -9.37024e+04 Temperature Pressure (bar) Constr. rmsd 2.97527e+02 3.40319e+01 1.96970e-04 DD step 644999 load imb.: force 9.6% Step Time Lambda 645000 12900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14395e+03 1.22427e+04 9.85805e+00 5.74208e+01 -8.99320e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43027e+04 -1.51499e+04 -1.23931e+05 3.11110e+04 -9.28197e+04 Temperature Pressure (bar) Constr. rmsd 3.01100e+02 -8.96301e+01 2.01574e-04 DD step 649999 load imb.: force 12.6% Step Time Lambda 650000 13000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14976e+03 1.22118e+04 1.74144e+01 7.74560e+01 -9.00475e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41828e+04 -1.52940e+04 -1.24068e+05 3.08679e+04 -9.32000e+04 Temperature Pressure (bar) Constr. rmsd 2.98747e+02 -6.56880e+01 1.96440e-04 Writing checkpoint, step 650330 at Wed Mar 4 18:30:54 2015 DD step 654999 load imb.: force 11.0% Step Time Lambda 655000 13100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17037e+03 1.21366e+04 2.41483e+01 5.06229e+01 -8.96352e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45720e+04 -1.52742e+04 -1.24100e+05 3.07823e+04 -9.33175e+04 Temperature Pressure (bar) Constr. rmsd 2.97919e+02 4.04585e+01 1.95768e-04 DD step 659999 load imb.: force 9.0% Step Time Lambda 660000 13200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06777e+03 1.19331e+04 1.16288e+01 5.05197e+01 -9.07198e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41387e+04 -1.49896e+04 -1.24785e+05 3.12777e+04 -9.35074e+04 Temperature Pressure (bar) Constr. rmsd 3.02713e+02 -1.76699e+01 2.08813e-04 DD step 664999 load imb.: force 8.1% Step Time Lambda 665000 13300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24526e+03 1.21633e+04 1.52600e+01 4.70754e+01 -9.02212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49610e+04 -1.52767e+04 -1.24988e+05 3.10260e+04 -9.39620e+04 Temperature Pressure (bar) Constr. rmsd 3.00277e+02 -4.86641e+01 1.97353e-04 DD step 669999 load imb.: force 9.5% Step Time Lambda 670000 13400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07667e+03 1.18800e+04 3.22220e+01 4.83543e+01 -9.03392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38155e+04 -1.51814e+04 -1.24299e+05 3.10337e+04 -9.32651e+04 Temperature Pressure (bar) Constr. rmsd 3.00352e+02 2.91076e+01 2.01729e-04 DD step 674999 load imb.: force 8.9% Step Time Lambda 675000 13500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07601e+03 1.20553e+04 3.37057e+01 4.83809e+01 -8.98555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46939e+04 -1.51991e+04 -1.24535e+05 3.11400e+04 -9.33951e+04 Temperature Pressure (bar) Constr. rmsd 3.01381e+02 -1.00621e+01 1.91430e-04 DD step 679999 load imb.: force 9.1% Step Time Lambda 680000 13600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77175e+03 1.21238e+04 1.60009e+01 5.54258e+01 -8.98330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46130e+04 -1.50347e+04 -1.24514e+05 3.11767e+04 -9.33371e+04 Temperature Pressure (bar) Constr. rmsd 3.01736e+02 -5.91554e+01 1.98920e-04 DD step 684999 load imb.: force 8.3% Step Time Lambda 685000 13700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17469e+03 1.20736e+04 2.06926e+01 7.28518e+01 -8.96383e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45811e+04 -1.51504e+04 -1.24028e+05 3.05659e+04 -9.34621e+04 Temperature Pressure (bar) Constr. rmsd 2.95824e+02 4.45419e+01 1.97932e-04 DD step 689999 load imb.: force 11.1% Step Time Lambda 690000 13800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16175e+03 1.20091e+04 1.36353e+01 7.63858e+01 -9.00445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43835e+04 -1.52232e+04 -1.24390e+05 3.09857e+04 -9.34046e+04 Temperature Pressure (bar) Constr. rmsd 2.99887e+02 -4.39174e+01 1.98406e-04 DD step 694999 load imb.: force 9.9% Step Time Lambda 695000 13900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20207e+03 1.21137e+04 1.52409e+01 6.34183e+01 -8.98240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43259e+04 -1.52269e+04 -1.23982e+05 3.10551e+04 -9.29273e+04 Temperature Pressure (bar) Constr. rmsd 3.00559e+02 1.95928e+01 1.98590e-04 DD step 699999 load imb.: force 12.6% Step Time Lambda 700000 14000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09505e+03 1.19918e+04 2.01090e+01 7.07026e+01 -9.04022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43861e+04 -1.51147e+04 -1.24725e+05 3.14322e+04 -9.32931e+04 Temperature Pressure (bar) Constr. rmsd 3.04209e+02 1.31597e+01 1.93064e-04 DD step 704999 load imb.: force 9.3% Step Time Lambda 705000 14100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02495e+03 1.22381e+04 1.41144e+01 5.26452e+01 -8.98670e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43536e+04 -1.51604e+04 -1.24051e+05 3.12122e+04 -9.28390e+04 Temperature Pressure (bar) Constr. rmsd 3.02079e+02 1.03768e+01 2.02194e-04 DD step 709999 load imb.: force 8.4% Step Time Lambda 710000 14200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97982e+03 1.21308e+04 1.60929e+01 4.56875e+01 -8.96227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42233e+04 -1.50959e+04 -1.23769e+05 3.11956e+04 -9.25738e+04 Temperature Pressure (bar) Constr. rmsd 3.01919e+02 -2.16186e+01 2.01680e-04 DD step 714999 load imb.: force 10.0% Step Time Lambda 715000 14300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19747e+03 1.20145e+04 3.51675e+01 5.72990e+01 -9.00713e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46373e+04 -1.53601e+04 -1.24764e+05 3.11613e+04 -9.36031e+04 Temperature Pressure (bar) Constr. rmsd 3.01587e+02 3.52073e+01 1.92840e-04 DD step 719999 load imb.: force 8.5% Step Time Lambda 720000 14400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82153e+03 1.21163e+04 1.08807e+01 5.27800e+01 -8.97719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43202e+04 -1.52168e+04 -1.24308e+05 3.08237e+04 -9.34838e+04 Temperature Pressure (bar) Constr. rmsd 2.98320e+02 4.33825e+01 1.98632e-04 Writing checkpoint, step 723310 at Wed Mar 4 18:45:54 2015 DD step 724999 load imb.: force 9.4% Step Time Lambda 725000 14500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82844e+03 1.21591e+04 1.54738e+01 5.31384e+01 -9.02453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39052e+04 -1.50934e+04 -1.24188e+05 3.11124e+04 -9.30753e+04 Temperature Pressure (bar) Constr. rmsd 3.01114e+02 7.03914e+01 2.08192e-04 DD step 729999 load imb.: force 10.3% Step Time Lambda 730000 14600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.76493e+03 1.20055e+04 1.63715e+01 4.96162e+01 -9.03426e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42333e+04 -1.51578e+04 -1.24897e+05 3.10059e+04 -9.38914e+04 Temperature Pressure (bar) Constr. rmsd 3.00083e+02 1.17113e+00 1.98743e-04 DD step 734999 load imb.: force 11.0% Step Time Lambda 735000 14700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14877e+03 1.19309e+04 1.33469e+01 4.56204e+01 -9.02165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42195e+04 -1.51250e+04 -1.24422e+05 3.09683e+04 -9.34541e+04 Temperature Pressure (bar) Constr. rmsd 2.99719e+02 3.89883e+01 2.10691e-04 DD step 739999 load imb.: force 10.3% Step Time Lambda 740000 14800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10209e+03 1.21094e+04 2.08043e+01 7.45509e+01 -9.02034e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49960e+04 -1.51627e+04 -1.25055e+05 3.14205e+04 -9.36347e+04 Temperature Pressure (bar) Constr. rmsd 3.04096e+02 3.20355e+01 1.97570e-04 DD step 744999 load imb.: force 8.8% Step Time Lambda 745000 14900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03847e+03 1.20447e+04 9.22622e+00 6.97724e+01 -9.06355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41764e+04 -1.51879e+04 -1.24838e+05 3.11447e+04 -9.36929e+04 Temperature Pressure (bar) Constr. rmsd 3.01427e+02 -2.58095e+01 2.04737e-04 DD step 749999 load imb.: force 10.1% Step Time Lambda 750000 15000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09660e+03 1.21177e+04 2.31996e+01 6.96615e+01 -9.01659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43133e+04 -1.51551e+04 -1.24327e+05 3.08651e+04 -9.34621e+04 Temperature Pressure (bar) Constr. rmsd 2.98720e+02 -3.71139e+01 1.90930e-04 DD step 754999 load imb.: force 9.8% Step Time Lambda 755000 15100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06158e+03 1.20494e+04 1.27676e+01 5.27441e+01 -9.03496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44005e+04 -1.51164e+04 -1.24690e+05 3.08092e+04 -9.38807e+04 Temperature Pressure (bar) Constr. rmsd 2.98180e+02 -1.78637e+01 1.99045e-04 DD step 759999 load imb.: force 10.8% Step Time Lambda 760000 15200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06404e+03 1.21603e+04 1.82290e+01 4.61174e+01 -9.01395e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40803e+04 -1.51965e+04 -1.24128e+05 3.07665e+04 -9.33612e+04 Temperature Pressure (bar) Constr. rmsd 2.97766e+02 -3.58379e+01 1.93472e-04 DD step 764999 load imb.: force 8.9% Step Time Lambda 765000 15300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06061e+03 1.22208e+04 1.78785e+01 6.84186e+01 -9.01029e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47085e+04 -1.51503e+04 -1.24594e+05 3.10306e+04 -9.35634e+04 Temperature Pressure (bar) Constr. rmsd 3.00322e+02 4.28418e+01 2.02889e-04 DD step 769999 load imb.: force 10.6% Step Time Lambda 770000 15400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09537e+03 1.21197e+04 2.18962e+01 4.22690e+01 -8.99022e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41262e+04 -1.52964e+04 -1.24045e+05 3.02877e+04 -9.37578e+04 Temperature Pressure (bar) Constr. rmsd 2.93132e+02 -7.10867e+01 1.89048e-04 DD step 774999 load imb.: force 9.2% Step Time Lambda 775000 15500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21357e+03 1.21955e+04 9.51536e+00 7.16214e+01 -8.99056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46753e+04 -1.52814e+04 -1.24372e+05 3.12869e+04 -9.30853e+04 Temperature Pressure (bar) Constr. rmsd 3.02802e+02 -7.07744e+01 2.02174e-04 DD step 779999 load imb.: force 10.2% Step Time Lambda 780000 15600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08424e+03 1.20753e+04 1.71735e+01 8.18772e+01 -8.95366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44016e+04 -1.51197e+04 -1.23799e+05 3.11126e+04 -9.26868e+04 Temperature Pressure (bar) Constr. rmsd 3.01115e+02 -2.82447e+01 1.98895e-04 DD step 784999 load imb.: force 10.7% Step Time Lambda 785000 15700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07109e+03 1.22833e+04 9.65419e+00 6.22705e+01 -8.92338e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51576e+04 -1.52733e+04 -1.24238e+05 3.14321e+04 -9.28063e+04 Temperature Pressure (bar) Constr. rmsd 3.04208e+02 -2.91706e+01 2.16070e-04 DD step 789999 load imb.: force 10.8% Step Time Lambda 790000 15800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97131e+03 1.20961e+04 1.27786e+01 7.02254e+01 -9.00462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41871e+04 -1.49237e+04 -1.24007e+05 3.04171e+04 -9.35896e+04 Temperature Pressure (bar) Constr. rmsd 2.94385e+02 -6.50805e+01 1.84944e-04 DD step 794999 load imb.: force 8.8% Step Time Lambda 795000 15900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10038e+03 1.20829e+04 9.25482e+00 5.79933e+01 -9.00558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41689e+04 -1.52231e+04 -1.24197e+05 3.06603e+04 -9.35370e+04 Temperature Pressure (bar) Constr. rmsd 2.96739e+02 2.52943e+01 2.07568e-04 DD step 799999 load imb.: force 10.4% Step Time Lambda 800000 16000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08447e+03 1.19460e+04 1.59055e+01 8.52711e+01 -9.01904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43959e+04 -1.52932e+04 -1.24748e+05 3.11197e+04 -9.36282e+04 Temperature Pressure (bar) Constr. rmsd 3.01184e+02 -8.36604e+01 1.93608e-04 Writing checkpoint, step 801345 at Wed Mar 4 19:00:54 2015 DD step 804999 load imb.: force 10.2% Step Time Lambda 805000 16100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99896e+03 1.22651e+04 1.25327e+01 5.70579e+01 -8.98604e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45941e+04 -1.53482e+04 -1.24469e+05 3.05478e+04 -9.39212e+04 Temperature Pressure (bar) Constr. rmsd 2.95649e+02 -5.06826e+01 1.88150e-04 DD step 809999 load imb.: force 11.1% Step Time Lambda 810000 16200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10198e+03 1.20839e+04 8.95646e+00 7.58408e+01 -8.98804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48311e+04 -1.51896e+04 -1.24631e+05 3.09687e+04 -9.36618e+04 Temperature Pressure (bar) Constr. rmsd 2.99723e+02 1.04924e+02 1.96015e-04 DD step 814999 load imb.: force 10.0% Step Time Lambda 815000 16300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25419e+03 1.20690e+04 1.69028e+01 5.92036e+01 -8.99663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44489e+04 -1.52831e+04 -1.24299e+05 3.09204e+04 -9.33786e+04 Temperature Pressure (bar) Constr. rmsd 2.99256e+02 -1.63640e+02 1.88228e-04 DD step 819999 load imb.: force 10.9% Step Time Lambda 820000 16400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92694e+03 1.19670e+04 1.40016e+01 4.67812e+01 -8.97442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43267e+04 -1.50611e+04 -1.24177e+05 3.13344e+04 -9.28429e+04 Temperature Pressure (bar) Constr. rmsd 3.03263e+02 -2.41470e+00 2.09908e-04 DD step 824999 load imb.: force 9.8% Step Time Lambda 825000 16500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93522e+03 1.20705e+04 1.36486e+01 5.42995e+01 -9.02469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45674e+04 -1.50932e+04 -1.24834e+05 3.10215e+04 -9.38123e+04 Temperature Pressure (bar) Constr. rmsd 3.00234e+02 -4.96450e+00 1.96389e-04 DD step 829999 load imb.: force 8.2% Step Time Lambda 830000 16600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07870e+03 1.20553e+04 9.80467e+00 6.70744e+01 -8.98138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39060e+04 -1.50361e+04 -1.23545e+05 3.04549e+04 -9.30901e+04 Temperature Pressure (bar) Constr. rmsd 2.94750e+02 -5.17407e+01 1.81236e-04 DD step 834999 load imb.: force 10.8% Step Time Lambda 835000 16700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89134e+03 1.19961e+04 6.76381e+00 8.16974e+01 -8.98838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47735e+04 -1.50183e+04 -1.24700e+05 3.09542e+04 -9.37456e+04 Temperature Pressure (bar) Constr. rmsd 2.99582e+02 -2.04279e+00 1.88448e-04 DD step 839999 load imb.: force 10.2% Step Time Lambda 840000 16800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89448e+03 1.19713e+04 5.54159e+00 5.42089e+01 -8.97545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45863e+04 -1.51142e+04 -1.24529e+05 3.12362e+04 -9.32933e+04 Temperature Pressure (bar) Constr. rmsd 3.02312e+02 7.34610e+00 1.99597e-04 DD step 844999 load imb.: force 10.2% Step Time Lambda 845000 16900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03258e+03 1.19445e+04 2.55477e+01 4.87765e+01 -8.98119e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42598e+04 -1.50822e+04 -1.24103e+05 3.07986e+04 -9.33040e+04 Temperature Pressure (bar) Constr. rmsd 2.98077e+02 -1.80478e+01 1.96685e-04 DD step 849999 load imb.: force 9.9% Step Time Lambda 850000 17000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91724e+03 1.21501e+04 1.70972e+01 6.68348e+01 -8.95501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45032e+04 -1.49980e+04 -1.23900e+05 3.09812e+04 -9.29188e+04 Temperature Pressure (bar) Constr. rmsd 2.99844e+02 8.81043e+01 2.00915e-04 DD step 854999 load imb.: force 10.0% Step Time Lambda 855000 17100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.37415e+03 1.20232e+04 1.30409e+01 5.90967e+01 -8.97848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40885e+04 -1.52846e+04 -1.23689e+05 3.08716e+04 -9.28169e+04 Temperature Pressure (bar) Constr. rmsd 2.98783e+02 -6.50997e+01 1.97669e-04 DD step 859999 load imb.: force 10.6% Step Time Lambda 860000 17200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04675e+03 1.18867e+04 1.84859e+01 5.85840e+01 -9.00158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38385e+04 -1.51107e+04 -1.23954e+05 3.10962e+04 -9.28582e+04 Temperature Pressure (bar) Constr. rmsd 3.00957e+02 -4.26774e+01 1.87037e-04 DD step 864999 load imb.: force 10.4% Step Time Lambda 865000 17300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03994e+03 1.19723e+04 2.16728e+01 5.36829e+01 -8.97650e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50953e+04 -1.52419e+04 -1.25015e+05 3.11216e+04 -9.38931e+04 Temperature Pressure (bar) Constr. rmsd 3.01203e+02 7.92310e+01 1.89363e-04 DD step 869999 load imb.: force 9.2% Step Time Lambda 870000 17400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17208e+03 1.20731e+04 3.55754e+01 5.51328e+01 -8.99838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42636e+04 -1.52446e+04 -1.24156e+05 3.13498e+04 -9.28063e+04 Temperature Pressure (bar) Constr. rmsd 3.03412e+02 -2.80235e+01 2.01949e-04 Writing checkpoint, step 874075 at Wed Mar 4 19:15:54 2015 DD step 874999 load imb.: force 8.7% Step Time Lambda 875000 17500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05210e+03 1.21207e+04 1.00134e+01 6.33063e+01 -8.98013e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54837e+04 -1.52880e+04 -1.25327e+05 3.08669e+04 -9.44600e+04 Temperature Pressure (bar) Constr. rmsd 2.98738e+02 5.43135e+01 1.90756e-04 DD step 879999 load imb.: force 8.7% Step Time Lambda 880000 17600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07237e+03 1.20606e+04 2.67106e+01 5.24512e+01 -8.99841e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43496e+04 -1.51305e+04 -1.24252e+05 3.05835e+04 -9.36686e+04 Temperature Pressure (bar) Constr. rmsd 2.95995e+02 9.60881e+00 1.91562e-04 DD step 884999 load imb.: force 8.8% Step Time Lambda 885000 17700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97207e+03 1.18961e+04 1.20621e+01 7.09021e+01 -9.03393e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49952e+04 -1.50219e+04 -1.25405e+05 3.10382e+04 -9.43670e+04 Temperature Pressure (bar) Constr. rmsd 3.00396e+02 9.68571e+00 1.98323e-04 DD step 889999 load imb.: force 10.8% Step Time Lambda 890000 17800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91317e+03 1.20675e+04 1.80731e+01 4.23930e+01 -9.01523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45996e+04 -1.49760e+04 -1.24687e+05 3.12571e+04 -9.34297e+04 Temperature Pressure (bar) Constr. rmsd 3.02514e+02 3.29370e+01 1.90766e-04 DD step 894999 load imb.: force 8.0% Step Time Lambda 895000 17900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01993e+03 1.20652e+04 1.57405e+01 3.97520e+01 -8.96344e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42122e+04 -1.50981e+04 -1.23804e+05 3.08891e+04 -9.29149e+04 Temperature Pressure (bar) Constr. rmsd 2.98953e+02 1.65198e+01 1.95967e-04 DD step 899999 load imb.: force 9.0% Step Time Lambda 900000 18000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00510e+03 1.20466e+04 1.54365e+01 8.97047e+01 -8.97646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45632e+04 -1.52084e+04 -1.24379e+05 3.10736e+04 -9.33057e+04 Temperature Pressure (bar) Constr. rmsd 3.00738e+02 -6.71305e+00 1.96843e-04 DD step 904999 load imb.: force 9.1% Step Time Lambda 905000 18100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23268e+03 1.21720e+04 2.61826e+01 5.47861e+01 -9.02912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39814e+04 -1.52405e+04 -1.24027e+05 3.10553e+04 -9.29722e+04 Temperature Pressure (bar) Constr. rmsd 3.00561e+02 4.72435e+01 2.06493e-04 DD step 909999 load imb.: force 9.2% Step Time Lambda 910000 18200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00914e+03 1.20530e+04 2.51967e+01 8.20338e+01 -9.03715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40724e+04 -1.52700e+04 -1.24545e+05 3.10032e+04 -9.35414e+04 Temperature Pressure (bar) Constr. rmsd 3.00057e+02 4.39147e+01 1.83135e-04 DD step 914999 load imb.: force 10.2% Step Time Lambda 915000 18300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21813e+03 1.19601e+04 1.31001e+01 4.47416e+01 -8.96815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47034e+04 -1.51788e+04 -1.24328e+05 3.13108e+04 -9.30169e+04 Temperature Pressure (bar) Constr. rmsd 3.03033e+02 3.19093e+01 1.96271e-04 DD step 919999 load imb.: force 9.6% Step Time Lambda 920000 18400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06581e+03 1.21880e+04 2.04123e+01 5.39887e+01 -9.03831e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46599e+04 -1.52335e+04 -1.24948e+05 3.07800e+04 -9.41683e+04 Temperature Pressure (bar) Constr. rmsd 2.97897e+02 -5.13963e+01 1.92354e-04 DD step 924999 load imb.: force 10.7% Step Time Lambda 925000 18500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00493e+03 1.20300e+04 1.76422e+01 5.49275e+01 -9.01164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43325e+04 -1.52824e+04 -1.24624e+05 3.14239e+04 -9.31999e+04 Temperature Pressure (bar) Constr. rmsd 3.04128e+02 1.67244e+01 1.90564e-04 DD step 929999 load imb.: force 9.8% Step Time Lambda 930000 18600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99379e+03 1.18507e+04 1.94064e+01 5.20676e+01 -8.97026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39871e+04 -1.49777e+04 -1.23752e+05 3.08723e+04 -9.28792e+04 Temperature Pressure (bar) Constr. rmsd 2.98790e+02 -8.33337e+00 1.86407e-04 DD step 934999 load imb.: force 9.5% Step Time Lambda 935000 18700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96195e+03 1.21772e+04 2.63422e+01 6.65635e+01 -9.01936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47326e+04 -1.51108e+04 -1.24805e+05 3.11834e+04 -9.36215e+04 Temperature Pressure (bar) Constr. rmsd 3.01800e+02 2.72963e+01 1.88116e-04 DD step 939999 load imb.: force 10.0% Step Time Lambda 940000 18800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95491e+03 1.20771e+04 1.25285e+01 4.63717e+01 -8.97871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43766e+04 -1.52308e+04 -1.24304e+05 3.09969e+04 -9.33066e+04 Temperature Pressure (bar) Constr. rmsd 2.99996e+02 -7.04466e+00 2.00341e-04 DD step 944999 load imb.: force 10.9% Step Time Lambda 945000 18900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11526e+03 1.19781e+04 2.04297e+01 4.19029e+01 -9.03403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47109e+04 -1.51582e+04 -1.25054e+05 3.13555e+04 -9.36982e+04 Temperature Pressure (bar) Constr. rmsd 3.03467e+02 6.31010e+01 1.87265e-04 DD step 949999 load imb.: force 10.2% Step Time Lambda 950000 19000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88195e+03 1.20611e+04 1.35543e+01 6.59586e+01 -9.02310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42876e+04 -1.50952e+04 -1.24591e+05 3.03323e+04 -9.42590e+04 Temperature Pressure (bar) Constr. rmsd 2.93563e+02 -2.98965e+00 1.84506e-04 Writing checkpoint, step 953655 at Wed Mar 4 19:30:54 2015 DD step 954999 load imb.: force 10.9% Step Time Lambda 955000 19100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91902e+03 1.18292e+04 1.92264e+01 4.54257e+01 -9.00088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41811e+04 -1.50827e+04 -1.24460e+05 3.08908e+04 -9.35690e+04 Temperature Pressure (bar) Constr. rmsd 2.98969e+02 -4.91401e+01 1.90675e-04 DD step 959999 load imb.: force 10.4% Step Time Lambda 960000 19200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03722e+03 1.20848e+04 3.26509e+01 4.94579e+01 -9.00407e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45479e+04 -1.51990e+04 -1.24584e+05 3.06893e+04 -9.38943e+04 Temperature Pressure (bar) Constr. rmsd 2.97019e+02 3.20575e+01 1.88751e-04 DD step 964999 load imb.: force 11.2% Step Time Lambda 965000 19300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24509e+03 1.23441e+04 1.71574e+01 6.65398e+01 -9.01287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47542e+04 -1.53167e+04 -1.24527e+05 3.16840e+04 -9.28428e+04 Temperature Pressure (bar) Constr. rmsd 3.06646e+02 -2.52531e+01 2.10547e-04 DD step 969999 load imb.: force 12.1% Step Time Lambda 970000 19400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12257e+03 1.22408e+04 2.38835e+01 5.70978e+01 -8.97918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50934e+04 -1.52863e+04 -1.24727e+05 3.14173e+04 -9.33099e+04 Temperature Pressure (bar) Constr. rmsd 3.04065e+02 5.29297e+00 2.05032e-04 DD step 974999 load imb.: force 9.0% Step Time Lambda 975000 19500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96345e+03 1.21345e+04 4.66284e+00 6.65417e+01 -8.97308e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42303e+04 -1.51027e+04 -1.23895e+05 3.12705e+04 -9.26241e+04 Temperature Pressure (bar) Constr. rmsd 3.02644e+02 -8.72464e+00 2.15202e-04 DD step 979999 load imb.: force 9.7% Step Time Lambda 980000 19600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00240e+03 1.19071e+04 1.86046e+01 5.34773e+01 -9.02414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45415e+04 -1.52059e+04 -1.25007e+05 3.06148e+04 -9.43924e+04 Temperature Pressure (bar) Constr. rmsd 2.96298e+02 -2.82216e+00 1.86347e-04 DD step 984999 load imb.: force 9.8% Step Time Lambda 985000 19700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07061e+03 1.19409e+04 2.00457e+01 6.40084e+01 -9.02040e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45702e+04 -1.51138e+04 -1.24792e+05 3.11644e+04 -9.36279e+04 Temperature Pressure (bar) Constr. rmsd 3.01617e+02 2.87299e+01 2.06567e-04 DD step 989999 load imb.: force 9.3% Step Time Lambda 990000 19800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98246e+03 1.21494e+04 1.82500e+01 7.74358e+01 -9.03361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42254e+04 -1.51019e+04 -1.24436e+05 3.09364e+04 -9.34995e+04 Temperature Pressure (bar) Constr. rmsd 2.99410e+02 -4.91750e+01 1.90280e-04 DD step 994999 load imb.: force 9.7% Step Time Lambda 995000 19900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98779e+03 1.20370e+04 1.87585e+01 5.96776e+01 -8.96802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43701e+04 -1.51601e+04 -1.24107e+05 3.08981e+04 -9.32091e+04 Temperature Pressure (bar) Constr. rmsd 2.99039e+02 -4.56167e+01 2.03117e-04 DD step 999999 load imb.: force 8.4% Step Time Lambda 1000000 20000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02625e+03 1.21248e+04 2.92901e+01 5.13075e+01 -9.03237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50331e+04 -1.52081e+04 -1.25333e+05 3.08920e+04 -9.44412e+04 Temperature Pressure (bar) Constr. rmsd 2.98981e+02 -1.16891e+02 1.91762e-04 DD step 1004999 load imb.: force 8.8% Step Time Lambda 1005000 20100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19689e+03 1.20792e+04 1.88592e+01 6.78282e+01 -9.06060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45191e+04 -1.52300e+04 -1.24992e+05 3.07725e+04 -9.42199e+04 Temperature Pressure (bar) Constr. rmsd 2.97824e+02 4.14012e+01 1.86710e-04 DD step 1009999 load imb.: force 10.1% Step Time Lambda 1010000 20200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00847e+03 1.21934e+04 1.67285e+01 9.51527e+01 -9.01134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45044e+04 -1.52002e+04 -1.24504e+05 3.11600e+04 -9.33442e+04 Temperature Pressure (bar) Constr. rmsd 3.01575e+02 -5.00477e+01 2.14885e-04 DD step 1014999 load imb.: force 9.6% Step Time Lambda 1015000 20300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09137e+03 1.22363e+04 5.23209e+00 6.89778e+01 -9.04316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45525e+04 -1.51137e+04 -1.24696e+05 3.07699e+04 -9.39260e+04 Temperature Pressure (bar) Constr. rmsd 2.97799e+02 -1.54534e+00 1.93195e-04 DD step 1019999 load imb.: force 9.2% Step Time Lambda 1020000 20400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12078e+03 1.19929e+04 1.35035e+01 4.90501e+01 -8.94813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48734e+04 -1.51333e+04 -1.24312e+05 3.11144e+04 -9.31973e+04 Temperature Pressure (bar) Constr. rmsd 3.01133e+02 8.69033e+01 1.82983e-04 DD step 1024999 load imb.: force 11.0% Step Time Lambda 1025000 20500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03546e+03 1.21871e+04 1.84162e+01 6.02150e+01 -9.02437e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49069e+04 -1.51614e+04 -1.25011e+05 3.10722e+04 -9.39385e+04 Temperature Pressure (bar) Constr. rmsd 3.00725e+02 6.54752e+00 2.03002e-04 Writing checkpoint, step 1026100 at Wed Mar 4 19:45:54 2015 DD step 1029999 load imb.: force 10.7% Step Time Lambda 1030000 20600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06388e+03 1.19448e+04 1.70418e+01 5.06113e+01 -8.99711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44112e+04 -1.51105e+04 -1.24416e+05 3.07423e+04 -9.36741e+04 Temperature Pressure (bar) Constr. rmsd 2.97532e+02 7.97665e+01 1.98573e-04 DD step 1034999 load imb.: force 10.0% Step Time Lambda 1035000 20700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04313e+03 1.21280e+04 2.60841e+01 6.26108e+01 -9.01232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47223e+04 -1.52715e+04 -1.24857e+05 3.11045e+04 -9.37527e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 -1.27786e+01 2.02542e-04 DD step 1039999 load imb.: force 10.6% Step Time Lambda 1040000 20800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21755e+03 1.19606e+04 1.72252e+01 8.10234e+01 -9.03813e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45829e+04 -1.52726e+04 -1.24960e+05 3.11281e+04 -9.38323e+04 Temperature Pressure (bar) Constr. rmsd 3.01265e+02 -7.08243e+01 1.90463e-04 DD step 1044999 load imb.: force 11.6% Step Time Lambda 1045000 20900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91260e+03 1.20049e+04 1.13425e+01 5.82626e+01 -8.96725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43696e+04 -1.51213e+04 -1.24176e+05 3.09427e+04 -9.32336e+04 Temperature Pressure (bar) Constr. rmsd 2.99472e+02 -2.97106e+01 1.99294e-04 DD step 1049999 load imb.: force 9.4% Step Time Lambda 1050000 21000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20379e+03 1.21394e+04 2.57809e+01 4.97493e+01 -8.95869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42306e+04 -1.51058e+04 -1.23505e+05 3.08791e+04 -9.26255e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 -6.99252e+01 2.02057e-04 DD step 1054999 load imb.: force 10.6% Step Time Lambda 1055000 21100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18836e+03 1.22352e+04 1.15110e+01 4.27181e+01 -9.02558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44112e+04 -1.52409e+04 -1.24430e+05 3.10868e+04 -9.33433e+04 Temperature Pressure (bar) Constr. rmsd 3.00866e+02 5.23463e+01 2.01017e-04 DD step 1059999 load imb.: force 10.3% Step Time Lambda 1060000 21200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97372e+03 1.20402e+04 1.26905e+01 5.33077e+01 -9.04006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42596e+04 -1.50263e+04 -1.24606e+05 3.11200e+04 -9.34865e+04 Temperature Pressure (bar) Constr. rmsd 3.01187e+02 -7.04191e-01 2.13269e-04 DD step 1064999 load imb.: force 9.4% Step Time Lambda 1065000 21300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97758e+03 1.20476e+04 1.78178e+01 5.96913e+01 -9.04482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37628e+04 -1.50034e+04 -1.24112e+05 3.06918e+04 -9.34199e+04 Temperature Pressure (bar) Constr. rmsd 2.97043e+02 -7.75196e+01 1.96757e-04 DD step 1069999 load imb.: force 9.9% Step Time Lambda 1070000 21400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29062e+03 1.19972e+04 9.52665e+00 7.78857e+01 -9.01418e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39047e+04 -1.50573e+04 -1.23729e+05 3.11478e+04 -9.25807e+04 Temperature Pressure (bar) Constr. rmsd 3.01457e+02 1.70030e+01 1.93512e-04 DD step 1074999 load imb.: force 11.7% Step Time Lambda 1075000 21500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15058e+03 1.19777e+04 3.29364e+01 5.02200e+01 -9.01606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50559e+04 -1.51776e+04 -1.25183e+05 3.10181e+04 -9.41645e+04 Temperature Pressure (bar) Constr. rmsd 3.00201e+02 7.44367e+01 1.98038e-04 DD step 1079999 load imb.: force 8.6% Step Time Lambda 1080000 21600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19718e+03 1.19212e+04 1.37049e+01 5.22604e+01 -9.00717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50033e+04 -1.52161e+04 -1.25107e+05 3.09695e+04 -9.41373e+04 Temperature Pressure (bar) Constr. rmsd 2.99731e+02 8.56527e+01 2.00528e-04 DD step 1084999 load imb.: force 8.0% Step Time Lambda 1085000 21700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07349e+03 1.20686e+04 2.19317e+01 3.77571e+01 -8.95164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50313e+04 -1.53421e+04 -1.24688e+05 3.08241e+04 -9.38640e+04 Temperature Pressure (bar) Constr. rmsd 2.98324e+02 -1.18523e+01 1.94853e-04 DD step 1089999 load imb.: force 9.0% Step Time Lambda 1090000 21800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06912e+03 1.20649e+04 9.70016e+00 4.39858e+01 -8.99380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44747e+04 -1.51048e+04 -1.24330e+05 3.06780e+04 -9.36518e+04 Temperature Pressure (bar) Constr. rmsd 2.96909e+02 9.29245e+01 1.88494e-04 DD step 1094999 load imb.: force 10.6% Step Time Lambda 1095000 21900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06955e+03 1.19057e+04 1.07946e+01 5.88000e+01 -9.06817e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45831e+04 -1.51758e+04 -1.25396e+05 3.08071e+04 -9.45886e+04 Temperature Pressure (bar) Constr. rmsd 2.98159e+02 -2.70821e+01 1.96944e-04 Writing checkpoint, step 1098330 at Wed Mar 4 20:00:54 2015 DD step 1099999 load imb.: force 9.2% Step Time Lambda 1100000 22000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10505e+03 1.18833e+04 1.21220e+01 6.91721e+01 -9.08408e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47312e+04 -1.49582e+04 -1.25460e+05 3.07467e+04 -9.47138e+04 Temperature Pressure (bar) Constr. rmsd 2.97574e+02 -5.82291e+01 1.91009e-04 DD step 1104999 load imb.: force 7.9% Step Time Lambda 1105000 22100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87701e+03 1.21417e+04 1.57817e+01 5.27098e+01 -9.02389e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48158e+04 -1.52145e+04 -1.25182e+05 3.09318e+04 -9.42502e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 4.31091e+01 1.92716e-04 DD step 1109999 load imb.: force 9.2% Step Time Lambda 1110000 22200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99654e+03 1.22478e+04 1.84315e+01 4.58143e+01 -9.01878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47659e+04 -1.52653e+04 -1.24910e+05 3.08032e+04 -9.41072e+04 Temperature Pressure (bar) Constr. rmsd 2.98121e+02 -3.02313e+01 1.99652e-04 DD step 1114999 load imb.: force 9.3% Step Time Lambda 1115000 22300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12511e+03 1.19458e+04 1.72025e+01 7.80567e+01 -9.05476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36125e+04 -1.51977e+04 -1.24192e+05 3.08123e+04 -9.33793e+04 Temperature Pressure (bar) Constr. rmsd 2.98210e+02 -7.01597e+01 1.87373e-04 DD step 1119999 load imb.: force 8.5% Step Time Lambda 1120000 22400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23754e+03 1.20907e+04 2.05479e+01 6.94845e+01 -9.05428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43868e+04 -1.52148e+04 -1.24726e+05 3.17843e+04 -9.29418e+04 Temperature Pressure (bar) Constr. rmsd 3.07616e+02 4.73636e+01 2.13900e-04 DD step 1124999 load imb.: force 9.0% Step Time Lambda 1125000 22500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15088e+03 1.18861e+04 1.57163e+01 6.34754e+01 -9.02133e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41772e+04 -1.51178e+04 -1.24392e+05 3.18228e+04 -9.25693e+04 Temperature Pressure (bar) Constr. rmsd 3.07989e+02 8.42298e+01 2.00651e-04 DD step 1129999 load imb.: force 10.3% Step Time Lambda 1130000 22600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15178e+03 1.20558e+04 1.19064e+01 6.44007e+01 -9.01345e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49831e+04 -1.52002e+04 -1.25034e+05 3.08485e+04 -9.41854e+04 Temperature Pressure (bar) Constr. rmsd 2.98560e+02 -2.74353e+01 1.96105e-04 DD step 1134999 load imb.: force 8.2% Step Time Lambda 1135000 22700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99754e+03 1.23141e+04 1.56712e+01 6.85998e+01 -9.02747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47618e+04 -1.53629e+04 -1.25004e+05 3.13980e+04 -9.36056e+04 Temperature Pressure (bar) Constr. rmsd 3.03878e+02 -3.05441e+01 1.94849e-04 DD step 1139999 load imb.: force 9.3% Step Time Lambda 1140000 22800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98331e+03 1.18352e+04 1.80458e+01 5.74750e+01 -8.98773e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39875e+04 -1.50367e+04 -1.24008e+05 3.10833e+04 -9.29242e+04 Temperature Pressure (bar) Constr. rmsd 3.00832e+02 -6.60071e+01 2.02444e-04 DD step 1144999 load imb.: force 10.3% Step Time Lambda 1145000 22900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19594e+03 1.21939e+04 2.18717e+01 5.79616e+01 -9.03016e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45500e+04 -1.52086e+04 -1.24591e+05 3.08653e+04 -9.37252e+04 Temperature Pressure (bar) Constr. rmsd 2.98722e+02 -1.71189e+01 2.05816e-04 DD step 1149999 load imb.: force 9.8% Step Time Lambda 1150000 23000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97001e+03 1.20903e+04 1.19660e+01 5.48881e+01 -9.01049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45587e+04 -1.50949e+04 -1.24631e+05 3.13990e+04 -9.32323e+04 Temperature Pressure (bar) Constr. rmsd 3.03888e+02 1.26829e+00 1.98462e-04 DD step 1154999 load imb.: force 9.2% Step Time Lambda 1155000 23100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83044e+03 1.20071e+04 1.59215e+01 4.87935e+01 -8.93255e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47790e+04 -1.51631e+04 -1.24365e+05 3.13290e+04 -9.30364e+04 Temperature Pressure (bar) Constr. rmsd 3.03210e+02 4.88532e+01 1.96333e-04 DD step 1159999 load imb.: force 9.2% Step Time Lambda 1160000 23200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21456e+03 1.20720e+04 1.64529e+01 6.77178e+01 -9.01365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39715e+04 -1.51665e+04 -1.23904e+05 3.09529e+04 -9.29509e+04 Temperature Pressure (bar) Constr. rmsd 2.99570e+02 7.14493e+01 1.93332e-04 DD step 1164999 load imb.: force 9.8% Step Time Lambda 1165000 23300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09586e+03 1.21218e+04 1.69063e+01 4.50325e+01 -8.96920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51188e+04 -1.51720e+04 -1.24703e+05 3.06610e+04 -9.40421e+04 Temperature Pressure (bar) Constr. rmsd 2.96745e+02 4.22370e+01 1.87754e-04 DD step 1169999 load imb.: force 9.0% Step Time Lambda 1170000 23400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08036e+03 1.19531e+04 2.19951e+01 5.15415e+01 -9.00402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41202e+04 -1.51769e+04 -1.24230e+05 3.10890e+04 -9.31413e+04 Temperature Pressure (bar) Constr. rmsd 3.00888e+02 2.18303e+01 2.00256e-04 DD step 1174999 load imb.: force 9.3% Step Time Lambda 1175000 23500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89587e+03 1.19619e+04 1.18342e+01 5.79312e+01 -9.00994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46447e+04 -1.51529e+04 -1.24970e+05 3.09873e+04 -9.39823e+04 Temperature Pressure (bar) Constr. rmsd 2.99903e+02 -2.28963e+01 2.05149e-04 DD step 1179999 load imb.: force 10.1% Step Time Lambda 1180000 23600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05205e+03 1.19834e+04 1.37880e+01 4.87242e+01 -8.99640e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43660e+04 -1.51247e+04 -1.24357e+05 3.06342e+04 -9.37226e+04 Temperature Pressure (bar) Constr. rmsd 2.96485e+02 -7.52938e+01 1.97669e-04 Writing checkpoint, step 1181570 at Wed Mar 4 20:15:54 2015 DD step 1184999 load imb.: force 10.7% Step Time Lambda 1185000 23700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19473e+03 1.19162e+04 2.65257e+01 3.58472e+01 -9.05566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41293e+04 -1.52042e+04 -1.24717e+05 3.09241e+04 -9.37927e+04 Temperature Pressure (bar) Constr. rmsd 2.99291e+02 -8.74890e+00 1.90064e-04 DD step 1189999 load imb.: force 8.9% Step Time Lambda 1190000 23800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00385e+03 1.22004e+04 2.24930e+01 4.41852e+01 -8.99023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48302e+04 -1.51479e+04 -1.24610e+05 3.09445e+04 -9.36651e+04 Temperature Pressure (bar) Constr. rmsd 2.99488e+02 9.29458e+00 1.93592e-04 DD step 1194999 load imb.: force 9.4% Step Time Lambda 1195000 23900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04501e+03 1.19382e+04 1.29183e+01 3.51005e+01 -8.95864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48425e+04 -1.51572e+04 -1.24555e+05 3.08882e+04 -9.36667e+04 Temperature Pressure (bar) Constr. rmsd 2.98944e+02 9.99496e+01 2.05280e-04 DD step 1199999 load imb.: force 8.3% Step Time Lambda 1200000 24000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22648e+03 1.21820e+04 2.16687e+01 6.30992e+01 -9.01621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49206e+04 -1.52506e+04 -1.24840e+05 3.10166e+04 -9.38234e+04 Temperature Pressure (bar) Constr. rmsd 3.00187e+02 5.78733e+01 1.97116e-04 DD step 1204999 load imb.: force 8.5% Step Time Lambda 1205000 24100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14221e+03 1.18780e+04 2.41099e+01 5.83871e+01 -9.03081e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42380e+04 -1.51155e+04 -1.24559e+05 3.13395e+04 -9.32195e+04 Temperature Pressure (bar) Constr. rmsd 3.03311e+02 3.48714e+01 1.96385e-04 DD step 1209999 load imb.: force 8.8% Step Time Lambda 1210000 24200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18113e+03 1.19503e+04 1.34846e+01 6.77457e+01 -8.99235e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44907e+04 -1.50256e+04 -1.24227e+05 3.12287e+04 -9.29983e+04 Temperature Pressure (bar) Constr. rmsd 3.02239e+02 -3.64662e+01 1.93891e-04 DD step 1214999 load imb.: force 8.3% Step Time Lambda 1215000 24300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20856e+03 1.20280e+04 1.81087e+01 7.90147e+01 -8.99585e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42868e+04 -1.50540e+04 -1.23966e+05 3.08877e+04 -9.30780e+04 Temperature Pressure (bar) Constr. rmsd 2.98939e+02 -4.70326e+01 1.96204e-04 DD step 1219999 load imb.: force 9.1% Step Time Lambda 1220000 24400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08171e+03 1.21273e+04 1.82978e+01 6.18647e+01 -8.93010e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46365e+04 -1.51299e+04 -1.23778e+05 3.09822e+04 -9.27961e+04 Temperature Pressure (bar) Constr. rmsd 2.99853e+02 7.79034e+01 1.93359e-04 DD step 1224999 load imb.: force 9.2% Step Time Lambda 1225000 24500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16531e+03 1.21163e+04 5.43790e+00 6.04243e+01 -9.01718e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47423e+04 -1.51951e+04 -1.24762e+05 3.10510e+04 -9.37107e+04 Temperature Pressure (bar) Constr. rmsd 3.00519e+02 -4.61300e+01 2.01253e-04 DD step 1229999 load imb.: force 7.7% Step Time Lambda 1230000 24600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86654e+03 1.21781e+04 1.63477e+01 7.25005e+01 -8.92667e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46014e+04 -1.50584e+04 -1.23793e+05 3.07975e+04 -9.29955e+04 Temperature Pressure (bar) Constr. rmsd 2.98066e+02 -8.97046e+00 1.82306e-04 DD step 1234999 load imb.: force 10.6% Step Time Lambda 1235000 24700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90158e+03 1.19753e+04 1.96677e+01 7.43287e+01 -8.94833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36427e+04 -1.50466e+04 -1.23202e+05 3.07837e+04 -9.24180e+04 Temperature Pressure (bar) Constr. rmsd 2.97932e+02 -2.42805e+01 2.04531e-04 DD step 1239999 load imb.: force 10.2% Step Time Lambda 1240000 24800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98521e+03 1.19634e+04 1.58394e+01 6.40550e+01 -9.04094e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47663e+04 -1.51468e+04 -1.25294e+05 3.08893e+04 -9.44047e+04 Temperature Pressure (bar) Constr. rmsd 2.98955e+02 6.31144e+01 2.00419e-04 DD step 1244999 load imb.: force 9.0% Step Time Lambda 1245000 24900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11660e+03 1.18352e+04 6.08309e+00 7.30972e+01 -9.01033e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42469e+04 -1.49408e+04 -1.24260e+05 3.10750e+04 -9.31850e+04 Temperature Pressure (bar) Constr. rmsd 3.00752e+02 6.78055e+01 1.99937e-04 DD step 1249999 load imb.: force 8.9% Step Time Lambda 1250000 25000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07943e+03 1.21896e+04 2.43038e+01 8.23742e+01 -8.99195e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41337e+04 -1.51579e+04 -1.23835e+05 3.10381e+04 -9.27974e+04 Temperature Pressure (bar) Constr. rmsd 3.00394e+02 -1.34948e+01 1.95686e-04 DD step 1254999 load imb.: force 8.6% Step Time Lambda 1255000 25100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12780e+03 1.22968e+04 1.46545e+01 6.54219e+01 -8.97142e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47434e+04 -1.52225e+04 -1.24175e+05 3.07790e+04 -9.33964e+04 Temperature Pressure (bar) Constr. rmsd 2.97887e+02 7.12654e+01 1.90081e-04 DD step 1259999 load imb.: force 9.1% Step Time Lambda 1260000 25200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93181e+03 1.19386e+04 1.53581e+01 4.33528e+01 -8.97410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41580e+04 -1.50425e+04 -1.24012e+05 3.09398e+04 -9.30725e+04 Temperature Pressure (bar) Constr. rmsd 2.99443e+02 -2.20104e+01 1.90997e-04 DD step 1264999 load imb.: force 8.8% Step Time Lambda 1265000 25300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83875e+03 1.20499e+04 7.37859e+00 5.45743e+01 -8.97988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44622e+04 -1.50994e+04 -1.24410e+05 3.15219e+04 -9.28879e+04 Temperature Pressure (bar) Constr. rmsd 3.05077e+02 2.20077e+00 2.05494e-04 Writing checkpoint, step 1267255 at Wed Mar 4 20:30:54 2015 DD step 1269999 load imb.: force 9.8% Step Time Lambda 1270000 25400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04448e+03 1.22898e+04 2.17427e+01 4.47074e+01 -9.03866e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40315e+04 -1.51730e+04 -1.24190e+05 3.10037e+04 -9.31867e+04 Temperature Pressure (bar) Constr. rmsd 3.00061e+02 -4.67281e+01 1.89156e-04 DD step 1274999 load imb.: force 8.8% Step Time Lambda 1275000 25500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23670e+03 1.21050e+04 2.02745e+01 7.03005e+01 -8.97901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48475e+04 -1.52084e+04 -1.24414e+05 3.12003e+04 -9.32134e+04 Temperature Pressure (bar) Constr. rmsd 3.01965e+02 -3.24457e+01 1.94927e-04 DD step 1279999 load imb.: force 10.3% Step Time Lambda 1280000 25600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27026e+03 1.20511e+04 1.04423e+01 8.47846e+01 -9.07312e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46399e+04 -1.52081e+04 -1.25163e+05 3.08466e+04 -9.43160e+04 Temperature Pressure (bar) Constr. rmsd 2.98542e+02 -5.64872e+01 2.03120e-04 DD step 1284999 load imb.: force 10.5% Step Time Lambda 1285000 25700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.35757e+03 1.18357e+04 1.59895e+01 8.36623e+01 -8.99206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40628e+04 -1.51772e+04 -1.23868e+05 3.11389e+04 -9.27288e+04 Temperature Pressure (bar) Constr. rmsd 3.01371e+02 -7.88169e+00 1.94073e-04 DD step 1289999 load imb.: force 8.5% Step Time Lambda 1290000 25800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19430e+03 1.20301e+04 1.01056e+01 6.93680e+01 -8.91865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51094e+04 -1.51496e+04 -1.24142e+05 3.07818e+04 -9.33599e+04 Temperature Pressure (bar) Constr. rmsd 2.97914e+02 1.00131e+01 1.94746e-04 DD step 1294999 load imb.: force 9.9% Step Time Lambda 1295000 25900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19353e+03 1.20068e+04 1.77166e+01 6.27004e+01 -8.98850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48529e+04 -1.52960e+04 -1.24753e+05 3.04366e+04 -9.43165e+04 Temperature Pressure (bar) Constr. rmsd 2.94573e+02 6.31103e+01 1.97380e-04 DD step 1299999 load imb.: force 9.0% Step Time Lambda 1300000 26000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04519e+03 1.20171e+04 1.32632e+01 6.42593e+01 -9.02160e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40154e+04 -1.50602e+04 -1.24152e+05 3.10747e+04 -9.30771e+04 Temperature Pressure (bar) Constr. rmsd 3.00748e+02 -1.42131e+01 1.90595e-04 DD step 1304999 load imb.: force 9.2% Step Time Lambda 1305000 26100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09709e+03 1.20619e+04 1.79897e+01 6.14729e+01 -9.02708e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45434e+04 -1.49648e+04 -1.24541e+05 3.14538e+04 -9.30868e+04 Temperature Pressure (bar) Constr. rmsd 3.04417e+02 1.01478e+01 2.00217e-04 DD step 1309999 load imb.: force 8.1% Step Time Lambda 1310000 26200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01325e+03 1.19918e+04 2.14986e+01 6.77579e+01 -8.98901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37699e+04 -1.49685e+04 -1.23534e+05 3.07205e+04 -9.28138e+04 Temperature Pressure (bar) Constr. rmsd 2.97320e+02 1.23617e+02 1.85158e-04 DD step 1314999 load imb.: force 8.6% Step Time Lambda 1315000 26300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11737e+03 1.20949e+04 1.70116e+01 5.61899e+01 -8.98942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47362e+04 -1.52117e+04 -1.24557e+05 3.09771e+04 -9.35795e+04 Temperature Pressure (bar) Constr. rmsd 2.99804e+02 2.63337e+01 1.95306e-04 DD step 1319999 load imb.: force 10.1% Step Time Lambda 1320000 26400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03779e+03 1.21710e+04 2.14956e+01 5.05319e+01 -8.99289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45194e+04 -1.51715e+04 -1.24339e+05 3.11531e+04 -9.31859e+04 Temperature Pressure (bar) Constr. rmsd 3.01507e+02 -4.10660e+01 2.14571e-04 DD step 1324999 load imb.: force 10.1% Step Time Lambda 1325000 26500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85546e+03 1.19112e+04 7.38358e+00 7.76745e+01 -8.99951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46041e+04 -1.49748e+04 -1.24722e+05 3.07678e+04 -9.39544e+04 Temperature Pressure (bar) Constr. rmsd 2.97779e+02 -2.47308e+01 1.93016e-04 DD step 1329999 load imb.: force 8.1% Step Time Lambda 1330000 26600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18357e+03 1.19291e+04 1.87201e+01 5.99372e+01 -9.02304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41844e+04 -1.52006e+04 -1.24424e+05 3.12763e+04 -9.31478e+04 Temperature Pressure (bar) Constr. rmsd 3.02699e+02 -3.41304e+01 1.97404e-04 DD step 1334999 load imb.: force 9.0% Step Time Lambda 1335000 26700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07630e+03 1.21975e+04 2.60455e+01 7.43093e+01 -9.02702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44966e+04 -1.52638e+04 -1.24656e+05 3.07895e+04 -9.38670e+04 Temperature Pressure (bar) Constr. rmsd 2.97988e+02 -6.65199e+00 1.92562e-04 DD step 1339999 load imb.: force 11.6% Step Time Lambda 1340000 26800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02147e+03 1.21843e+04 1.12555e+01 5.18800e+01 -8.96052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47383e+04 -1.52727e+04 -1.24347e+05 3.09465e+04 -9.34008e+04 Temperature Pressure (bar) Constr. rmsd 2.99508e+02 -3.34256e+01 1.91957e-04 Writing checkpoint, step 1340555 at Wed Mar 4 20:45:54 2015 DD step 1344999 load imb.: force 10.5% Step Time Lambda 1345000 26900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09190e+03 1.21703e+04 1.87036e+01 7.11492e+01 -8.99394e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41891e+04 -1.51957e+04 -1.23972e+05 3.08363e+04 -9.31358e+04 Temperature Pressure (bar) Constr. rmsd 2.98442e+02 -7.63391e+01 1.95464e-04 DD step 1349999 load imb.: force 9.2% Step Time Lambda 1350000 27000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05777e+03 1.21069e+04 2.10166e+01 6.47846e+01 -9.01772e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41001e+04 -1.50665e+04 -1.24093e+05 3.08638e+04 -9.32294e+04 Temperature Pressure (bar) Constr. rmsd 2.98708e+02 -1.29945e+02 1.99715e-04 DD step 1354999 load imb.: force 8.9% Step Time Lambda 1355000 27100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07122e+03 1.19982e+04 7.47006e+00 7.05710e+01 -8.98885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40918e+04 -1.50733e+04 -1.23906e+05 3.09939e+04 -9.29122e+04 Temperature Pressure (bar) Constr. rmsd 2.99967e+02 -3.45661e+01 1.99402e-04 DD step 1359999 load imb.: force 11.1% Step Time Lambda 1360000 27200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98727e+03 1.21047e+04 1.80019e+01 5.79772e+01 -8.97593e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36468e+04 -1.51828e+04 -1.23421e+05 3.08832e+04 -9.25377e+04 Temperature Pressure (bar) Constr. rmsd 2.98896e+02 -4.48090e+01 1.93581e-04 DD step 1364999 load imb.: force 9.2% Step Time Lambda 1365000 27300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94660e+03 1.19037e+04 1.58753e+01 7.33523e+01 -8.99129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45168e+04 -1.50537e+04 -1.24544e+05 3.05385e+04 -9.40054e+04 Temperature Pressure (bar) Constr. rmsd 2.95559e+02 3.70013e+01 1.90553e-04 DD step 1369999 load imb.: force 9.3% Step Time Lambda 1370000 27400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13055e+03 1.18157e+04 1.19910e+01 6.20523e+01 -9.01070e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41971e+04 -1.50564e+04 -1.24340e+05 3.11486e+04 -9.31916e+04 Temperature Pressure (bar) Constr. rmsd 3.01464e+02 5.93550e+00 2.03780e-04 DD step 1374999 load imb.: force 11.0% Step Time Lambda 1375000 27500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14764e+03 1.20560e+04 1.24765e+01 5.09193e+01 -8.94867e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46874e+04 -1.51857e+04 -1.24093e+05 3.06298e+04 -9.34630e+04 Temperature Pressure (bar) Constr. rmsd 2.96443e+02 -1.55898e+01 1.90445e-04 DD step 1379999 load imb.: force 10.2% Step Time Lambda 1380000 27600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03867e+03 1.21206e+04 1.90215e+01 4.42096e+01 -8.96439e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42112e+04 -1.52158e+04 -1.23848e+05 3.08128e+04 -9.30355e+04 Temperature Pressure (bar) Constr. rmsd 2.98215e+02 1.25148e+02 1.86050e-04 DD step 1384999 load imb.: force 10.0% Step Time Lambda 1385000 27700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13610e+03 1.21294e+04 2.12596e+01 5.70755e+01 -9.02625e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42706e+04 -1.50043e+04 -1.24194e+05 3.11282e+04 -9.30653e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 2.22666e+01 1.81737e-04 DD step 1389999 load imb.: force 10.1% Step Time Lambda 1390000 27800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99624e+03 1.22612e+04 1.70312e+01 8.19362e+01 -9.00058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52320e+04 -1.52684e+04 -1.25150e+05 3.06785e+04 -9.44713e+04 Temperature Pressure (bar) Constr. rmsd 2.96914e+02 4.76142e+01 1.92456e-04 DD step 1394999 load imb.: force 9.8% Step Time Lambda 1395000 27900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10387e+03 1.22431e+04 8.63114e+00 4.75456e+01 -8.99710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38450e+04 -1.51049e+04 -1.23518e+05 3.07874e+04 -9.27303e+04 Temperature Pressure (bar) Constr. rmsd 2.97969e+02 -6.02039e+00 1.91482e-04 DD step 1399999 load imb.: force 8.3% Step Time Lambda 1400000 28000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25865e+03 1.19336e+04 1.58793e+01 5.87100e+01 -9.03835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41992e+04 -1.50941e+04 -1.24410e+05 3.09491e+04 -9.34608e+04 Temperature Pressure (bar) Constr. rmsd 2.99534e+02 -2.63143e+01 1.90144e-04 DD step 1404999 load imb.: force 10.6% Step Time Lambda 1405000 28100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03352e+03 1.20327e+04 1.59901e+01 6.10984e+01 -8.96322e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46095e+04 -1.51643e+04 -1.24263e+05 3.08810e+04 -9.33817e+04 Temperature Pressure (bar) Constr. rmsd 2.98874e+02 6.31622e+01 1.99428e-04 DD step 1409999 load imb.: force 9.1% Step Time Lambda 1410000 28200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05521e+03 1.20376e+04 1.97636e+01 5.66367e+01 -8.96566e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44611e+04 -1.49362e+04 -1.23885e+05 3.09545e+04 -9.29302e+04 Temperature Pressure (bar) Constr. rmsd 2.99586e+02 1.52074e+01 1.95969e-04 Writing checkpoint, step 1413030 at Wed Mar 4 21:00:54 2015 DD step 1414999 load imb.: force 9.5% Step Time Lambda 1415000 28300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00065e+03 1.20994e+04 1.33099e+01 4.21553e+01 -8.99859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42270e+04 -1.51226e+04 -1.24180e+05 3.08273e+04 -9.33526e+04 Temperature Pressure (bar) Constr. rmsd 2.98355e+02 1.74493e+01 1.86096e-04 DD step 1419999 load imb.: force 9.1% Step Time Lambda 1420000 28400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23686e+03 1.20462e+04 1.17348e+01 7.25880e+01 -8.98360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43284e+04 -1.51019e+04 -1.23899e+05 3.06888e+04 -9.32100e+04 Temperature Pressure (bar) Constr. rmsd 2.97014e+02 -3.98615e+01 1.98341e-04 DD step 1424999 load imb.: force 8.2% Step Time Lambda 1425000 28500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17389e+03 1.20107e+04 1.43460e+01 5.86529e+01 -8.98594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44594e+04 -1.50905e+04 -1.24152e+05 3.13866e+04 -9.27650e+04 Temperature Pressure (bar) Constr. rmsd 3.03768e+02 5.28565e+01 1.98373e-04 DD step 1429999 load imb.: force 9.4% Step Time Lambda 1430000 28600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25850e+03 1.19922e+04 1.76120e+01 5.94678e+01 -8.96046e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37866e+04 -1.52349e+04 -1.23298e+05 3.13763e+04 -9.19221e+04 Temperature Pressure (bar) Constr. rmsd 3.03668e+02 -2.38439e+01 1.92465e-04 DD step 1434999 load imb.: force 8.0% Step Time Lambda 1435000 28700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01271e+03 1.19416e+04 1.23241e+01 7.16013e+01 -9.01470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41835e+04 -1.48942e+04 -1.24186e+05 3.11796e+04 -9.30067e+04 Temperature Pressure (bar) Constr. rmsd 3.01764e+02 4.57558e+01 1.90305e-04 DD step 1439999 load imb.: force 9.2% Step Time Lambda 1440000 28800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00988e+03 1.22840e+04 1.72130e+01 8.02392e+01 -9.03179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51720e+04 -1.51941e+04 -1.25293e+05 3.12341e+04 -9.40585e+04 Temperature Pressure (bar) Constr. rmsd 3.02291e+02 -4.66147e+01 2.01281e-04 DD step 1444999 load imb.: force 9.1% Step Time Lambda 1445000 28900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03513e+03 1.22092e+04 3.84526e+01 6.16474e+01 -8.99217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44417e+04 -1.52230e+04 -1.24242e+05 3.13025e+04 -9.29396e+04 Temperature Pressure (bar) Constr. rmsd 3.02953e+02 -6.13573e-01 1.94667e-04 DD step 1449999 load imb.: force 9.0% Step Time Lambda 1450000 29000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11416e+03 1.18218e+04 1.31522e+01 6.63440e+01 -8.98854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39691e+04 -1.51538e+04 -1.23993e+05 3.06884e+04 -9.33044e+04 Temperature Pressure (bar) Constr. rmsd 2.97010e+02 1.10388e+02 1.85815e-04 DD step 1454999 load imb.: force 10.6% Step Time Lambda 1455000 29100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13805e+03 1.21795e+04 7.58510e+00 5.27058e+01 -8.98346e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46602e+04 -1.52000e+04 -1.24317e+05 3.11815e+04 -9.31355e+04 Temperature Pressure (bar) Constr. rmsd 3.01782e+02 -1.24063e+01 1.91434e-04 DD step 1459999 load imb.: force 10.4% Step Time Lambda 1460000 29200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11010e+03 1.20371e+04 1.24431e+01 4.38747e+01 -8.98075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36540e+04 -1.49967e+04 -1.23255e+05 3.09698e+04 -9.22849e+04 Temperature Pressure (bar) Constr. rmsd 2.99733e+02 -1.02646e+02 1.89182e-04 DD step 1464999 load imb.: force 12.6% Step Time Lambda 1465000 29300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83762e+03 1.19926e+04 1.35891e+01 4.68924e+01 -8.94848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36835e+04 -1.50606e+04 -1.23338e+05 3.14598e+04 -9.18784e+04 Temperature Pressure (bar) Constr. rmsd 3.04476e+02 -2.85096e+01 2.00075e-04 DD step 1469999 load imb.: force 10.6% Step Time Lambda 1470000 29400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90378e+03 1.19123e+04 1.39079e+01 8.03403e+01 -8.97275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45295e+04 -1.50897e+04 -1.24436e+05 3.15975e+04 -9.28390e+04 Temperature Pressure (bar) Constr. rmsd 3.05809e+02 1.62887e+01 2.02529e-04 DD step 1474999 load imb.: force 9.3% Step Time Lambda 1475000 29500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97157e+03 1.21869e+04 3.09679e+01 5.36720e+01 -9.05089e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51627e+04 -1.52238e+04 -1.25652e+05 3.08087e+04 -9.48436e+04 Temperature Pressure (bar) Constr. rmsd 2.98174e+02 -8.55474e+00 1.96484e-04 DD step 1479999 load imb.: force 8.7% Step Time Lambda 1480000 29600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94413e+03 1.22659e+04 1.88610e+01 8.65142e+01 -8.93284e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47334e+04 -1.51876e+04 -1.23934e+05 3.08022e+04 -9.31317e+04 Temperature Pressure (bar) Constr. rmsd 2.98112e+02 -3.07103e+01 1.92097e-04 DD step 1484999 load imb.: force 9.6% Step Time Lambda 1485000 29700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11736e+03 1.20822e+04 1.18750e+01 5.30361e+01 -9.07438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45710e+04 -1.52637e+04 -1.25314e+05 3.14697e+04 -9.38444e+04 Temperature Pressure (bar) Constr. rmsd 3.04572e+02 9.04591e+00 2.00445e-04 DD step 1489999 load imb.: force 9.6% Step Time Lambda 1490000 29800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16588e+03 1.19873e+04 2.75043e+01 5.88435e+01 -8.96497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42933e+04 -1.50952e+04 -1.23799e+05 3.11557e+04 -9.26430e+04 Temperature Pressure (bar) Constr. rmsd 3.01533e+02 3.64854e+01 1.97733e-04 Writing checkpoint, step 1493175 at Wed Mar 4 21:15:54 2015 DD step 1494999 load imb.: force 8.7% Step Time Lambda 1495000 29900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21106e+03 1.20906e+04 2.63155e+01 4.65346e+01 -9.00660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46067e+04 -1.53398e+04 -1.24638e+05 3.12891e+04 -9.33488e+04 Temperature Pressure (bar) Constr. rmsd 3.02824e+02 -6.72311e+01 2.01417e-04 DD step 1499999 load imb.: force 8.8% Step Time Lambda 1500000 30000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98017e+03 1.22276e+04 2.58548e+01 8.00511e+01 -9.04572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45900e+04 -1.52670e+04 -1.25001e+05 3.09128e+04 -9.40878e+04 Temperature Pressure (bar) Constr. rmsd 2.99182e+02 2.65277e+01 1.93273e-04 DD step 1504999 load imb.: force 8.4% Step Time Lambda 1505000 30100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08875e+03 1.21831e+04 8.65051e+00 4.64634e+01 -9.01915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45935e+04 -1.52718e+04 -1.24730e+05 3.14243e+04 -9.33057e+04 Temperature Pressure (bar) Constr. rmsd 3.04132e+02 8.43327e-01 1.88560e-04 DD step 1509999 load imb.: force 9.6% Step Time Lambda 1510000 30200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11054e+03 1.19825e+04 1.59031e+01 6.17211e+01 -9.03571e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40543e+04 -1.51895e+04 -1.24430e+05 3.06457e+04 -9.37846e+04 Temperature Pressure (bar) Constr. rmsd 2.96597e+02 -6.03748e+01 1.86855e-04 DD step 1514999 load imb.: force 9.9% Step Time Lambda 1515000 30300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96743e+03 1.19915e+04 9.10889e+00 5.66458e+01 -8.95570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42903e+04 -1.51480e+04 -1.23971e+05 3.12187e+04 -9.27520e+04 Temperature Pressure (bar) Constr. rmsd 3.02143e+02 -3.39076e+01 1.95483e-04 DD step 1519999 load imb.: force 8.4% Step Time Lambda 1520000 30400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16067e+03 1.17631e+04 1.86613e+01 7.77792e+01 -9.07068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41810e+04 -1.50223e+04 -1.24890e+05 3.14765e+04 -9.34133e+04 Temperature Pressure (bar) Constr. rmsd 3.04638e+02 -2.78510e+01 1.98747e-04 DD step 1524999 load imb.: force 9.0% Step Time Lambda 1525000 30500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13217e+03 1.20570e+04 7.99542e+00 6.46705e+01 -9.03719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41555e+04 -1.52175e+04 -1.24483e+05 3.08140e+04 -9.36689e+04 Temperature Pressure (bar) Constr. rmsd 2.98226e+02 1.21888e+01 2.01714e-04 DD step 1529999 load imb.: force 9.7% Step Time Lambda 1530000 30600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11078e+03 1.18704e+04 1.00084e+01 7.54546e+01 -9.07222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40269e+04 -1.50951e+04 -1.24778e+05 3.14699e+04 -9.33077e+04 Temperature Pressure (bar) Constr. rmsd 3.04573e+02 3.39632e+01 2.01339e-04 DD step 1534999 load imb.: force 7.6% Step Time Lambda 1535000 30700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86057e+03 1.22555e+04 2.81259e+01 4.82664e+01 -8.96547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46994e+04 -1.52046e+04 -1.24366e+05 3.08964e+04 -9.34698e+04 Temperature Pressure (bar) Constr. rmsd 2.99023e+02 7.36697e+01 1.86404e-04 DD step 1539999 load imb.: force 7.6% Step Time Lambda 1540000 30800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01714e+03 1.20717e+04 2.00922e+01 6.14553e+01 -8.99467e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43551e+04 -1.51500e+04 -1.24281e+05 3.14405e+04 -9.28409e+04 Temperature Pressure (bar) Constr. rmsd 3.04289e+02 3.43207e+01 2.07254e-04 DD step 1544999 load imb.: force 9.9% Step Time Lambda 1545000 30900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08999e+03 1.18965e+04 1.98639e+01 7.59645e+01 -8.99886e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44783e+04 -1.50005e+04 -1.24385e+05 3.14599e+04 -9.29252e+04 Temperature Pressure (bar) Constr. rmsd 3.04477e+02 2.58200e+01 2.01809e-04 DD step 1549999 load imb.: force 9.3% Step Time Lambda 1550000 31000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95733e+03 1.21013e+04 2.01316e+01 6.36567e+01 -8.97443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48766e+04 -1.51414e+04 -1.24620e+05 3.10068e+04 -9.36131e+04 Temperature Pressure (bar) Constr. rmsd 3.00092e+02 -7.76343e+00 1.97824e-04 DD step 1554999 load imb.: force 8.4% Step Time Lambda 1555000 31100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25663e+03 1.20078e+04 2.00853e+01 5.04090e+01 -8.93726e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52109e+04 -1.52389e+04 -1.24488e+05 3.09737e+04 -9.35138e+04 Temperature Pressure (bar) Constr. rmsd 2.99772e+02 5.02590e+01 2.02714e-04 DD step 1559999 load imb.: force 8.7% Step Time Lambda 1560000 31200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11024e+03 1.21519e+04 1.12029e+01 6.94190e+01 -8.99880e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46531e+04 -1.50637e+04 -1.24362e+05 3.07033e+04 -9.36588e+04 Temperature Pressure (bar) Constr. rmsd 2.97155e+02 -6.84252e+01 1.93430e-04 DD step 1564999 load imb.: force 8.4% Step Time Lambda 1565000 31300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05494e+03 1.20955e+04 1.49534e+01 5.88309e+01 -9.05499e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37831e+04 -1.50963e+04 -1.24205e+05 3.10049e+04 -9.32002e+04 Temperature Pressure (bar) Constr. rmsd 3.00073e+02 -5.96012e+01 1.91771e-04 DD step 1569999 load imb.: force 8.6% Step Time Lambda 1570000 31400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94428e+03 1.20860e+04 2.26240e+01 5.90044e+01 -8.99648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43664e+04 -1.51878e+04 -1.24407e+05 3.10071e+04 -9.34000e+04 Temperature Pressure (bar) Constr. rmsd 3.00094e+02 3.40312e+01 1.89982e-04 DD step 1574999 load imb.: force 9.8% Step Time Lambda 1575000 31500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12327e+03 1.18246e+04 1.72189e+01 5.32943e+01 -9.05515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41108e+04 -1.50890e+04 -1.24733e+05 3.07311e+04 -9.40018e+04 Temperature Pressure (bar) Constr. rmsd 2.97424e+02 -4.37467e+01 1.96098e-04 DD step 1579999 load imb.: force 9.4% Step Time Lambda 1580000 31600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86844e+03 1.20077e+04 2.49448e+01 5.33307e+01 -8.96776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43229e+04 -1.51615e+04 -1.24208e+05 3.11345e+04 -9.30732e+04 Temperature Pressure (bar) Constr. rmsd 3.01327e+02 1.74336e+01 2.00917e-04 Writing checkpoint, step 1583380 at Wed Mar 4 21:30:54 2015 DD step 1584999 load imb.: force 10.5% Step Time Lambda 1585000 31700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15538e+03 1.21835e+04 2.43119e+01 7.05959e+01 -9.03559e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48946e+04 -1.51969e+04 -1.25014e+05 3.14432e+04 -9.35705e+04 Temperature Pressure (bar) Constr. rmsd 3.04316e+02 4.26006e+01 1.97708e-04 DD step 1589999 load imb.: force 9.6% Step Time Lambda 1590000 31800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10766e+03 1.19477e+04 1.79499e+01 4.83464e+01 -8.98318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43870e+04 -1.50640e+04 -1.24161e+05 3.06836e+04 -9.34776e+04 Temperature Pressure (bar) Constr. rmsd 2.96964e+02 -4.26200e+01 1.90143e-04 DD step 1594999 load imb.: force 9.8% Step Time Lambda 1595000 31900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99955e+03 1.22326e+04 2.77570e+01 5.96763e+01 -8.99584e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50753e+04 -1.53498e+04 -1.25064e+05 3.12351e+04 -9.38289e+04 Temperature Pressure (bar) Constr. rmsd 3.02301e+02 -5.54001e+01 1.99452e-04 DD step 1599999 load imb.: force 8.8% Step Time Lambda 1600000 32000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93470e+03 1.22080e+04 1.36250e+01 4.81528e+01 -9.03965e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46248e+04 -1.52286e+04 -1.25045e+05 3.07970e+04 -9.42483e+04 Temperature Pressure (bar) Constr. rmsd 2.98061e+02 -6.43644e+01 1.97630e-04 DD step 1604999 load imb.: force 9.6% Step Time Lambda 1605000 32100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14653e+03 1.21344e+04 1.63298e+01 6.15091e+01 -9.02430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43028e+04 -1.51780e+04 -1.24365e+05 3.10942e+04 -9.32708e+04 Temperature Pressure (bar) Constr. rmsd 3.00938e+02 -6.06148e+01 1.90255e-04 DD step 1609999 load imb.: force 10.4% Step Time Lambda 1610000 32200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02053e+03 1.18592e+04 1.86811e+01 5.86393e+01 -9.00054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40145e+04 -1.51348e+04 -1.24198e+05 3.08577e+04 -9.33400e+04 Temperature Pressure (bar) Constr. rmsd 2.98648e+02 -8.21822e+01 1.88681e-04 DD step 1614999 load imb.: force 10.1% Step Time Lambda 1615000 32300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03744e+03 1.20660e+04 1.80564e+01 5.32549e+01 -8.98144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45854e+04 -1.51464e+04 -1.24372e+05 3.10570e+04 -9.33146e+04 Temperature Pressure (bar) Constr. rmsd 3.00577e+02 6.37948e+01 1.99026e-04 DD step 1619999 load imb.: force 11.1% Step Time Lambda 1620000 32400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04734e+03 1.21563e+04 1.52999e+01 7.42199e+01 -9.00109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38902e+04 -1.50234e+04 -1.23631e+05 3.12218e+04 -9.24095e+04 Temperature Pressure (bar) Constr. rmsd 3.02172e+02 2.80087e+00 1.98254e-04 DD step 1624999 load imb.: force 10.6% Step Time Lambda 1625000 32500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06754e+03 1.17321e+04 1.93343e+01 6.63968e+01 -9.01561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.30677e+04 -1.49330e+04 -1.23271e+05 3.12011e+04 -9.20703e+04 Temperature Pressure (bar) Constr. rmsd 3.01972e+02 -3.01273e+01 2.00536e-04 DD step 1629999 load imb.: force 11.8% Step Time Lambda 1630000 32600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20883e+03 1.19671e+04 2.59994e+01 6.57339e+01 -9.01271e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47884e+04 -1.52401e+04 -1.24888e+05 3.15293e+04 -9.33587e+04 Temperature Pressure (bar) Constr. rmsd 3.05149e+02 -1.20869e+01 2.07208e-04 DD step 1634999 load imb.: force 9.0% Step Time Lambda 1635000 32700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86239e+03 1.21452e+04 1.09107e+01 5.81941e+01 -8.99557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44146e+04 -1.51086e+04 -1.24402e+05 3.10946e+04 -9.33076e+04 Temperature Pressure (bar) Constr. rmsd 3.00942e+02 -1.64801e+01 1.96824e-04 DD step 1639999 load imb.: force 10.7% Step Time Lambda 1640000 32800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96306e+03 1.22019e+04 1.71726e+01 7.37620e+01 -9.01810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43990e+04 -1.52679e+04 -1.24592e+05 3.08057e+04 -9.37863e+04 Temperature Pressure (bar) Constr. rmsd 2.98145e+02 -3.68350e+01 1.96124e-04 DD step 1644999 load imb.: force 10.0% Step Time Lambda 1645000 32900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08091e+03 1.23596e+04 1.72608e+01 5.63031e+01 -8.95828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48004e+04 -1.53630e+04 -1.24232e+05 3.12226e+04 -9.30095e+04 Temperature Pressure (bar) Constr. rmsd 3.02181e+02 -1.94329e+01 1.93993e-04 DD step 1649999 load imb.: force 10.3% Step Time Lambda 1650000 33000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92541e+03 1.22149e+04 1.80643e+01 7.18279e+01 -9.02828e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48115e+04 -1.52345e+04 -1.25099e+05 3.10925e+04 -9.40060e+04 Temperature Pressure (bar) Constr. rmsd 3.00921e+02 6.47167e+01 1.98547e-04 DD step 1654999 load imb.: force 10.3% Step Time Lambda 1655000 33100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80259e+03 1.22346e+04 1.40927e+01 5.83261e+01 -8.98549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42031e+04 -1.50943e+04 -1.24043e+05 3.13970e+04 -9.26456e+04 Temperature Pressure (bar) Constr. rmsd 3.03868e+02 -5.45821e+01 1.93518e-04 DD step 1659999 load imb.: force 10.0% Step Time Lambda 1660000 33200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04126e+03 1.21809e+04 8.15780e+00 5.76857e+01 -8.98918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47234e+04 -1.52340e+04 -1.24561e+05 3.14952e+04 -9.30659e+04 Temperature Pressure (bar) Constr. rmsd 3.04819e+02 -5.67125e+01 2.06388e-04 DD step 1664999 load imb.: force 9.9% Step Time Lambda 1665000 33300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05458e+03 1.23128e+04 1.35271e+01 6.66359e+01 -8.97896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47483e+04 -1.52899e+04 -1.24380e+05 3.06929e+04 -9.36874e+04 Temperature Pressure (bar) Constr. rmsd 2.97054e+02 -1.52672e+01 1.89194e-04 Writing checkpoint, step 1665115 at Wed Mar 4 21:45:54 2015 DD step 1669999 load imb.: force 11.0% Step Time Lambda 1670000 33400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.39131e+03 1.20548e+04 1.92594e+01 6.58507e+01 -9.03821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41597e+04 -1.51301e+04 -1.24141e+05 3.10571e+04 -9.30836e+04 Temperature Pressure (bar) Constr. rmsd 3.00578e+02 -9.70867e+01 1.92778e-04 DD step 1674999 load imb.: force 10.2% Step Time Lambda 1675000 33500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22803e+03 1.21802e+04 1.69929e+01 3.66340e+01 -8.98591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45388e+04 -1.52824e+04 -1.24218e+05 3.10905e+04 -9.31280e+04 Temperature Pressure (bar) Constr. rmsd 3.00902e+02 -4.21619e+01 1.98436e-04 DD step 1679999 load imb.: force 9.7% Step Time Lambda 1680000 33600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84529e+03 1.23009e+04 1.16944e+01 6.41837e+01 -8.98283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43404e+04 -1.50818e+04 -1.24028e+05 3.11690e+04 -9.28595e+04 Temperature Pressure (bar) Constr. rmsd 3.01662e+02 3.73800e+01 2.02659e-04 DD step 1684999 load imb.: force 9.5% Step Time Lambda 1685000 33700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93963e+03 1.18875e+04 2.68068e+01 5.36209e+01 -8.98837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48562e+04 -1.50816e+04 -1.24914e+05 3.10955e+04 -9.38184e+04 Temperature Pressure (bar) Constr. rmsd 3.00950e+02 6.41830e+01 1.98522e-04 DD step 1689999 load imb.: force 9.7% Step Time Lambda 1690000 33800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04817e+03 1.21493e+04 1.32675e+01 7.11450e+01 -8.96830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47594e+04 -1.52613e+04 -1.24422e+05 3.12688e+04 -9.31531e+04 Temperature Pressure (bar) Constr. rmsd 3.02628e+02 9.19921e+01 1.97298e-04 DD step 1694999 load imb.: force 9.3% Step Time Lambda 1695000 33900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32125e+03 1.21819e+04 2.05732e+01 5.98755e+01 -8.98869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40831e+04 -1.53296e+04 -1.23716e+05 3.09543e+04 -9.27617e+04 Temperature Pressure (bar) Constr. rmsd 2.99584e+02 -7.63670e+00 1.97840e-04 DD step 1699999 load imb.: force 9.4% Step Time Lambda 1700000 34000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04057e+03 1.21052e+04 1.29037e+01 4.76773e+01 -9.03605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41713e+04 -1.50850e+04 -1.24410e+05 3.11339e+04 -9.32765e+04 Temperature Pressure (bar) Constr. rmsd 3.01322e+02 -1.56211e+00 2.02946e-04 DD step 1704999 load imb.: force 9.3% Step Time Lambda 1705000 34100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06120e+03 1.20917e+04 6.45055e+00 5.14188e+01 -9.03099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44835e+04 -1.51931e+04 -1.24776e+05 3.11458e+04 -9.36300e+04 Temperature Pressure (bar) Constr. rmsd 3.01437e+02 -8.77164e+01 1.89348e-04 DD step 1709999 load imb.: force 9.7% Step Time Lambda 1710000 34200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12746e+03 1.20365e+04 1.68717e+01 5.64834e+01 -9.02755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46591e+04 -1.51684e+04 -1.24866e+05 3.09415e+04 -9.39242e+04 Temperature Pressure (bar) Constr. rmsd 2.99459e+02 -2.95502e+01 1.98831e-04 DD step 1714999 load imb.: force 10.2% Step Time Lambda 1715000 34300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13927e+03 1.20857e+04 2.36047e+01 4.44835e+01 -8.97414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44698e+04 -1.52240e+04 -1.24142e+05 3.09430e+04 -9.31992e+04 Temperature Pressure (bar) Constr. rmsd 2.99474e+02 -4.59076e+01 2.01123e-04 DD step 1719999 load imb.: force 7.7% Step Time Lambda 1720000 34400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11189e+03 1.21732e+04 1.69857e+01 5.85080e+01 -8.96527e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43461e+04 -1.51768e+04 -1.23815e+05 3.15138e+04 -9.23014e+04 Temperature Pressure (bar) Constr. rmsd 3.04998e+02 1.25877e+01 1.91239e-04 DD step 1724999 load imb.: force 10.6% Step Time Lambda 1725000 34500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06321e+03 1.20273e+04 6.06886e+00 4.62829e+01 -9.02162e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45097e+04 -1.51272e+04 -1.24710e+05 3.09964e+04 -9.37139e+04 Temperature Pressure (bar) Constr. rmsd 2.99991e+02 5.15888e+00 1.97625e-04 DD step 1729999 load imb.: force 10.6% Step Time Lambda 1730000 34600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11703e+03 1.21436e+04 5.16186e+00 6.81150e+01 -9.00230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44063e+04 -1.50690e+04 -1.24164e+05 3.11845e+04 -9.29799e+04 Temperature Pressure (bar) Constr. rmsd 3.01811e+02 7.63469e+01 1.99170e-04 DD step 1734999 load imb.: force 9.8% Step Time Lambda 1735000 34700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08067e+03 1.23349e+04 1.14547e+01 5.08122e+01 -8.97821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48978e+04 -1.52136e+04 -1.24416e+05 3.08134e+04 -9.36023e+04 Temperature Pressure (bar) Constr. rmsd 2.98220e+02 -1.60737e+01 1.97100e-04 DD step 1739999 load imb.: force 10.4% Step Time Lambda 1740000 34800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21641e+03 1.21242e+04 2.01698e+01 6.03775e+01 -9.00982e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45312e+04 -1.52708e+04 -1.24479e+05 3.12353e+04 -9.32436e+04 Temperature Pressure (bar) Constr. rmsd 3.02303e+02 -3.56142e+01 1.89114e-04 DD step 1744999 load imb.: force 9.9% Step Time Lambda 1745000 34900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07834e+03 1.20477e+04 8.70712e+00 4.49554e+01 -8.98049e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44442e+04 -1.51663e+04 -1.24236e+05 3.08054e+04 -9.34303e+04 Temperature Pressure (bar) Constr. rmsd 2.98143e+02 1.86618e+01 1.92898e-04 Writing checkpoint, step 1746980 at Wed Mar 4 22:00:54 2015 DD step 1749999 load imb.: force 10.5% Step Time Lambda 1750000 35000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12895e+03 1.22101e+04 1.95857e+01 5.26546e+01 -9.01654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45678e+04 -1.52708e+04 -1.24593e+05 3.10413e+04 -9.35513e+04 Temperature Pressure (bar) Constr. rmsd 3.00425e+02 -1.04770e+02 2.00856e-04 DD step 1754999 load imb.: force 9.9% Step Time Lambda 1755000 35100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05926e+03 1.21112e+04 1.81642e+01 5.35628e+01 -9.02664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39759e+04 -1.52498e+04 -1.24250e+05 3.10118e+04 -9.32381e+04 Temperature Pressure (bar) Constr. rmsd 3.00140e+02 4.87780e+01 1.99270e-04 DD step 1759999 load imb.: force 11.5% Step Time Lambda 1760000 35200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00840e+03 1.20722e+04 1.25950e+01 6.15178e+01 -8.94910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45698e+04 -1.50094e+04 -1.23916e+05 3.11402e+04 -9.27754e+04 Temperature Pressure (bar) Constr. rmsd 3.01383e+02 8.76540e+01 1.94778e-04 DD step 1764999 load imb.: force 8.7% Step Time Lambda 1765000 35300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94087e+03 1.21787e+04 1.84488e+01 6.65817e+01 -8.96077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40586e+04 -1.51089e+04 -1.23571e+05 3.09139e+04 -9.26568e+04 Temperature Pressure (bar) Constr. rmsd 2.99192e+02 -1.65735e+01 1.87488e-04 DD step 1769999 load imb.: force 9.1% Step Time Lambda 1770000 35400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98242e+03 1.22749e+04 1.23357e+01 5.18484e+01 -8.93596e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50608e+04 -1.52128e+04 -1.24312e+05 3.10278e+04 -9.32838e+04 Temperature Pressure (bar) Constr. rmsd 3.00295e+02 -2.62249e+01 1.97019e-04 DD step 1774999 load imb.: force 8.0% Step Time Lambda 1775000 35500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14177e+03 1.23055e+04 2.90046e+01 5.76430e+01 -8.96614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53037e+04 -1.54086e+04 -1.24840e+05 3.10690e+04 -9.37708e+04 Temperature Pressure (bar) Constr. rmsd 3.00693e+02 1.03709e+02 1.95604e-04 DD step 1779999 load imb.: force 8.5% Step Time Lambda 1780000 35600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08479e+03 1.19242e+04 1.35501e+01 5.32222e+01 -9.05002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35368e+04 -1.51005e+04 -1.24062e+05 3.10844e+04 -9.29774e+04 Temperature Pressure (bar) Constr. rmsd 3.00843e+02 7.00656e+01 2.03909e-04 DD step 1784999 load imb.: force 8.8% Step Time Lambda 1785000 35700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96849e+03 1.20008e+04 1.40207e+01 4.23952e+01 -8.99731e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42887e+04 -1.49970e+04 -1.24233e+05 3.07213e+04 -9.35117e+04 Temperature Pressure (bar) Constr. rmsd 2.97329e+02 6.46904e+01 1.95658e-04 DD step 1789999 load imb.: force 10.9% Step Time Lambda 1790000 35800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93478e+03 1.22628e+04 9.09827e+00 3.71800e+01 -9.01980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47434e+04 -1.51529e+04 -1.24851e+05 3.13682e+04 -9.34823e+04 Temperature Pressure (bar) Constr. rmsd 3.03590e+02 -7.00641e+01 2.02605e-04 DD step 1794999 load imb.: force 8.1% Step Time Lambda 1795000 35900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03331e+03 1.21057e+04 3.66621e+01 6.65134e+01 -8.99256e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48612e+04 -1.50399e+04 -1.24584e+05 3.13196e+04 -9.32649e+04 Temperature Pressure (bar) Constr. rmsd 3.03119e+02 -6.24760e+01 1.93163e-04 DD step 1799999 load imb.: force 8.3% Step Time Lambda 1800000 36000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94279e+03 1.21509e+04 1.59460e+01 6.16873e+01 -8.96385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48670e+04 -1.52949e+04 -1.24629e+05 3.09152e+04 -9.37138e+04 Temperature Pressure (bar) Constr. rmsd 2.99206e+02 2.85786e+01 1.87166e-04 DD step 1804999 load imb.: force 10.2% Step Time Lambda 1805000 36100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09303e+03 1.17828e+04 1.19376e+01 5.61900e+01 -8.97506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39336e+04 -1.49217e+04 -1.23662e+05 3.07869e+04 -9.28750e+04 Temperature Pressure (bar) Constr. rmsd 2.97964e+02 2.92755e+01 1.91198e-04 DD step 1809999 load imb.: force 8.9% Step Time Lambda 1810000 36200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06647e+03 1.21154e+04 1.48911e+01 5.90866e+01 -8.95165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46846e+04 -1.51421e+04 -1.24087e+05 3.07105e+04 -9.33769e+04 Temperature Pressure (bar) Constr. rmsd 2.97224e+02 1.13085e+02 1.99177e-04 DD step 1814999 load imb.: force 9.8% Step Time Lambda 1815000 36300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07377e+03 1.21169e+04 1.66227e+01 4.96724e+01 -8.96847e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52777e+04 -1.52809e+04 -1.24986e+05 3.13897e+04 -9.35967e+04 Temperature Pressure (bar) Constr. rmsd 3.03797e+02 1.56857e+01 1.94581e-04 DD step 1819999 load imb.: force 9.4% Step Time Lambda 1820000 36400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97702e+03 1.22015e+04 3.74812e+01 4.91571e+01 -8.97749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45238e+04 -1.52120e+04 -1.24245e+05 3.08218e+04 -9.34237e+04 Temperature Pressure (bar) Constr. rmsd 2.98301e+02 1.20749e+02 1.84633e-04 DD step 1824999 load imb.: force 8.7% Step Time Lambda 1825000 36500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07131e+03 1.22317e+04 1.38675e+01 6.41379e+01 -8.99810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46918e+04 -1.52137e+04 -1.24505e+05 3.12071e+04 -9.32983e+04 Temperature Pressure (bar) Constr. rmsd 3.02030e+02 1.99556e+00 1.99963e-04 DD step 1829999 load imb.: force 8.5% Step Time Lambda 1830000 36600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22865e+03 1.21448e+04 2.52852e+01 5.35408e+01 -9.00269e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47246e+04 -1.52440e+04 -1.24543e+05 3.07432e+04 -9.38001e+04 Temperature Pressure (bar) Constr. rmsd 2.97540e+02 7.90532e+01 2.02208e-04 DD step 1834999 load imb.: force 10.8% Step Time Lambda 1835000 36700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08359e+03 1.20180e+04 2.13302e+01 6.76039e+01 -9.00677e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44595e+04 -1.50653e+04 -1.24402e+05 3.08034e+04 -9.35986e+04 Temperature Pressure (bar) Constr. rmsd 2.98123e+02 -2.81852e+01 1.95467e-04 Writing checkpoint, step 1836920 at Wed Mar 4 22:15:54 2015 DD step 1839999 load imb.: force 9.6% Step Time Lambda 1840000 36800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95299e+03 1.20601e+04 1.89321e+01 5.94212e+01 -8.93179e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45330e+04 -1.51651e+04 -1.23925e+05 3.10120e+04 -9.29126e+04 Temperature Pressure (bar) Constr. rmsd 3.00142e+02 3.52130e+01 2.01373e-04 DD step 1844999 load imb.: force 9.8% Step Time Lambda 1845000 36900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94561e+03 1.22725e+04 9.77495e+00 3.53263e+01 -8.93904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50408e+04 -1.52623e+04 -1.24430e+05 3.11945e+04 -9.32357e+04 Temperature Pressure (bar) Constr. rmsd 3.01908e+02 -4.97000e+01 1.92499e-04 DD step 1849999 load imb.: force 9.1% Step Time Lambda 1850000 37000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19912e+03 1.20917e+04 2.40900e+01 7.16175e+01 -8.97223e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46412e+04 -1.51721e+04 -1.24149e+05 3.10443e+04 -9.31047e+04 Temperature Pressure (bar) Constr. rmsd 3.00455e+02 2.69804e+01 2.04324e-04 DD step 1854999 load imb.: force 9.1% Step Time Lambda 1855000 37100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18332e+03 1.19685e+04 1.12046e+01 5.26328e+01 -9.05469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38614e+04 -1.51939e+04 -1.24387e+05 3.08684e+04 -9.35182e+04 Temperature Pressure (bar) Constr. rmsd 2.98752e+02 -1.13327e+02 1.87986e-04 DD step 1859999 load imb.: force 9.5% Step Time Lambda 1860000 37200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98418e+03 1.23014e+04 1.69147e+01 8.15032e+01 -9.02606e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47153e+04 -1.51897e+04 -1.24782e+05 3.12178e+04 -9.35638e+04 Temperature Pressure (bar) Constr. rmsd 3.02134e+02 -3.73926e+01 1.96931e-04 DD step 1864999 load imb.: force 9.8% Step Time Lambda 1865000 37300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95698e+03 1.22167e+04 1.25126e+01 7.94487e+01 -8.97872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43386e+04 -1.51160e+04 -1.23976e+05 3.09931e+04 -9.29829e+04 Temperature Pressure (bar) Constr. rmsd 2.99960e+02 1.25166e+02 1.84534e-04 DD step 1869999 load imb.: force 10.5% Step Time Lambda 1870000 37400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20783e+03 1.21753e+04 1.91435e+01 3.78918e+01 -8.99257e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46329e+04 -1.54015e+04 -1.24520e+05 3.08380e+04 -9.36819e+04 Temperature Pressure (bar) Constr. rmsd 2.98458e+02 -3.58410e+01 2.10702e-04 DD step 1874999 load imb.: force 10.3% Step Time Lambda 1875000 37500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97020e+03 1.20879e+04 1.13502e+01 6.32502e+01 -8.94778e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43503e+04 -1.50979e+04 -1.23793e+05 3.09585e+04 -9.28348e+04 Temperature Pressure (bar) Constr. rmsd 2.99625e+02 1.34465e+02 2.06523e-04 DD step 1879999 load imb.: force 9.2% Step Time Lambda 1880000 37600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94260e+03 1.20837e+04 1.06632e+01 5.97272e+01 -8.95936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45060e+04 -1.50134e+04 -1.24016e+05 3.08431e+04 -9.31733e+04 Temperature Pressure (bar) Constr. rmsd 2.98507e+02 -2.18680e+01 2.01619e-04 DD step 1884999 load imb.: force 10.7% Step Time Lambda 1885000 37700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01738e+03 1.21589e+04 1.20712e+01 6.23271e+01 -8.98978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51230e+04 -1.52814e+04 -1.25051e+05 3.04575e+04 -9.45939e+04 Temperature Pressure (bar) Constr. rmsd 2.94775e+02 2.98791e+01 1.91236e-04 DD step 1889999 load imb.: force 9.4% Step Time Lambda 1890000 37800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14025e+03 1.20478e+04 1.48989e+01 4.22902e+01 -8.99601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39809e+04 -1.51878e+04 -1.23884e+05 3.07614e+04 -9.31222e+04 Temperature Pressure (bar) Constr. rmsd 2.97716e+02 -1.03769e+02 1.97867e-04 DD step 1894999 load imb.: force 11.0% Step Time Lambda 1895000 37900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99641e+03 1.19534e+04 5.32685e+00 5.65631e+01 -9.01894e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36249e+04 -1.48796e+04 -1.23682e+05 3.14583e+04 -9.22239e+04 Temperature Pressure (bar) Constr. rmsd 3.04461e+02 4.58698e+01 1.94735e-04 DD step 1899999 load imb.: force 10.5% Step Time Lambda 1900000 38000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87107e+03 1.22927e+04 2.72833e+01 5.82940e+01 -8.93209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45125e+04 -1.52077e+04 -1.23792e+05 3.14770e+04 -9.23147e+04 Temperature Pressure (bar) Constr. rmsd 3.04643e+02 -6.07515e+01 2.02588e-04 DD step 1904999 load imb.: force 9.5% Step Time Lambda 1905000 38100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23553e+03 1.19629e+04 1.76397e+01 5.21161e+01 -9.00810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43655e+04 -1.51939e+04 -1.24372e+05 3.08921e+04 -9.34802e+04 Temperature Pressure (bar) Constr. rmsd 2.98982e+02 7.39451e+01 1.95109e-04 DD step 1909999 load imb.: force 10.3% Step Time Lambda 1910000 38200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89903e+03 1.18491e+04 1.73373e+01 7.03986e+01 -9.01088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40241e+04 -1.50915e+04 -1.24389e+05 3.10801e+04 -9.33085e+04 Temperature Pressure (bar) Constr. rmsd 3.00801e+02 -4.59290e+01 1.89298e-04 Writing checkpoint, step 1914715 at Wed Mar 4 22:30:54 2015 DD step 1914999 load imb.: force 11.0% Step Time Lambda 1915000 38300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93671e+03 1.21413e+04 2.05196e+01 6.29494e+01 -8.97496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44259e+04 -1.50972e+04 -1.24111e+05 3.06950e+04 -9.34162e+04 Temperature Pressure (bar) Constr. rmsd 2.97074e+02 -3.01697e+01 1.92802e-04 DD step 1919999 load imb.: force 8.7% Step Time Lambda 1920000 38400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05453e+03 1.19839e+04 2.06382e+01 6.62331e+01 -8.98544e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45602e+04 -1.50709e+04 -1.24360e+05 3.09365e+04 -9.34237e+04 Temperature Pressure (bar) Constr. rmsd 2.99412e+02 -1.09032e+01 1.90959e-04 DD step 1924999 load imb.: force 9.1% Step Time Lambda 1925000 38500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00904e+03 1.20988e+04 1.30270e+01 5.14482e+01 -8.96281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42230e+04 -1.52698e+04 -1.23949e+05 3.12238e+04 -9.27248e+04 Temperature Pressure (bar) Constr. rmsd 3.02192e+02 1.14019e+02 1.93129e-04 DD step 1929999 load imb.: force 10.2% Step Time Lambda 1930000 38600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94564e+03 1.20135e+04 1.24963e+01 5.54022e+01 -8.96099e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44604e+04 -1.49848e+04 -1.24028e+05 3.08927e+04 -9.31354e+04 Temperature Pressure (bar) Constr. rmsd 2.98987e+02 2.26252e+00 1.94831e-04 DD step 1934999 load imb.: force 9.2% Step Time Lambda 1935000 38700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11569e+03 1.21811e+04 1.36704e+01 5.94419e+01 -9.01678e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47801e+04 -1.52285e+04 -1.24807e+05 3.10986e+04 -9.37079e+04 Temperature Pressure (bar) Constr. rmsd 3.00980e+02 -8.81861e+01 1.96694e-04 DD step 1939999 load imb.: force 8.6% Step Time Lambda 1940000 38800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91205e+03 1.18563e+04 1.96575e+01 5.34034e+01 -8.98140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34921e+04 -1.49861e+04 -1.23451e+05 3.05454e+04 -9.29053e+04 Temperature Pressure (bar) Constr. rmsd 2.95627e+02 -7.06016e+01 1.91588e-04 DD step 1944999 load imb.: force 9.4% Step Time Lambda 1945000 38900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05293e+03 1.19863e+04 3.00552e+01 5.91719e+01 -8.96558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46099e+04 -1.50420e+04 -1.24179e+05 3.08597e+04 -9.33195e+04 Temperature Pressure (bar) Constr. rmsd 2.98668e+02 -1.17987e+01 2.08652e-04 DD step 1949999 load imb.: force 10.3% Step Time Lambda 1950000 39000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23108e+03 1.19345e+04 2.59175e+01 7.02130e+01 -8.95534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44976e+04 -1.49980e+04 -1.23787e+05 3.06902e+04 -9.30971e+04 Temperature Pressure (bar) Constr. rmsd 2.97028e+02 -1.82762e+01 1.87816e-04 DD step 1954999 load imb.: force 8.9% Step Time Lambda 1955000 39100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23370e+03 1.21956e+04 1.53839e+01 6.53362e+01 -9.00543e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47062e+04 -1.52324e+04 -1.24483e+05 3.12451e+04 -9.32378e+04 Temperature Pressure (bar) Constr. rmsd 3.02397e+02 -1.55647e+01 1.95640e-04 DD step 1959999 load imb.: force 9.8% Step Time Lambda 1960000 39200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07422e+03 1.21943e+04 1.41154e+01 7.61513e+01 -9.03587e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39228e+04 -1.51596e+04 -1.24082e+05 3.09572e+04 -9.31251e+04 Temperature Pressure (bar) Constr. rmsd 2.99612e+02 -6.00782e+01 2.08304e-04 DD step 1964999 load imb.: force 8.8% Step Time Lambda 1965000 39300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05987e+03 1.20167e+04 1.41981e+01 5.43744e+01 -8.94883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47782e+04 -1.53202e+04 -1.24442e+05 3.08632e+04 -9.35784e+04 Temperature Pressure (bar) Constr. rmsd 2.98701e+02 1.93598e+01 1.94563e-04 DD step 1969999 load imb.: force 8.7% Step Time Lambda 1970000 39400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13191e+03 1.21676e+04 2.93360e+01 5.73776e+01 -8.95361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45946e+04 -1.51693e+04 -1.23914e+05 3.06209e+04 -9.32929e+04 Temperature Pressure (bar) Constr. rmsd 2.96357e+02 8.89073e+01 2.04865e-04 DD step 1974999 load imb.: force 8.8% Step Time Lambda 1975000 39500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11114e+03 1.20107e+04 1.78986e+01 4.64945e+01 -9.02833e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43936e+04 -1.50298e+04 -1.24521e+05 3.11388e+04 -9.33817e+04 Temperature Pressure (bar) Constr. rmsd 3.01369e+02 -3.70266e+01 1.90211e-04 DD step 1979999 load imb.: force 9.3% Step Time Lambda 1980000 39600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31191e+03 1.20120e+04 1.78243e+01 7.27159e+01 -9.02023e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49654e+04 -1.52692e+04 -1.25022e+05 3.14489e+04 -9.35736e+04 Temperature Pressure (bar) Constr. rmsd 3.04370e+02 8.36052e+01 2.12875e-04 DD step 1984999 load imb.: force 8.6% Step Time Lambda 1985000 39700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04925e+03 1.20916e+04 1.72593e+01 7.68246e+01 -9.00201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46338e+04 -1.51910e+04 -1.24610e+05 3.08080e+04 -9.38020e+04 Temperature Pressure (bar) Constr. rmsd 2.98167e+02 -6.28973e+01 1.91836e-04 DD step 1989999 load imb.: force 10.4% Step Time Lambda 1990000 39800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93545e+03 1.19633e+04 2.09618e+01 5.94865e+01 -8.96953e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41481e+04 -1.50223e+04 -1.23886e+05 3.02556e+04 -9.36309e+04 Temperature Pressure (bar) Constr. rmsd 2.92821e+02 -3.82041e+01 1.84093e-04 DD step 1994999 load imb.: force 9.1% Step Time Lambda 1995000 39900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13664e+03 1.19503e+04 1.56072e+01 4.70374e+01 -9.01859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42107e+04 -1.52275e+04 -1.24474e+05 3.07830e+04 -9.36914e+04 Temperature Pressure (bar) Constr. rmsd 2.97926e+02 -1.26256e+01 1.97288e-04 Writing checkpoint, step 1996740 at Wed Mar 4 22:45:54 2015 DD step 1999999 load imb.: force 9.4% Step Time Lambda 2000000 40000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95679e+03 1.21401e+04 1.76553e+01 6.72609e+01 -9.02628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41612e+04 -1.51092e+04 -1.24351e+05 3.08620e+04 -9.34894e+04 Temperature Pressure (bar) Constr. rmsd 2.98690e+02 -2.06409e+01 1.88971e-04 DD step 2004999 load imb.: force 9.8% Step Time Lambda 2005000 40100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83898e+03 1.21411e+04 1.08985e+01 6.57029e+01 -8.98639e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42262e+04 -1.51391e+04 -1.24173e+05 3.06549e+04 -9.35176e+04 Temperature Pressure (bar) Constr. rmsd 2.96686e+02 -7.39614e+01 1.90436e-04 DD step 2009999 load imb.: force 9.8% Step Time Lambda 2010000 40200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17137e+03 1.21717e+04 1.86251e+01 4.14287e+01 -8.99068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44374e+04 -1.52893e+04 -1.24230e+05 3.10214e+04 -9.32090e+04 Temperature Pressure (bar) Constr. rmsd 3.00233e+02 4.80645e+00 1.93059e-04 DD step 2014999 load imb.: force 8.7% Step Time Lambda 2015000 40300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89349e+03 1.20313e+04 1.06786e+01 5.17342e+01 -9.02608e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38456e+04 -1.50372e+04 -1.24156e+05 3.11990e+04 -9.29575e+04 Temperature Pressure (bar) Constr. rmsd 3.01952e+02 -8.56354e+01 1.98408e-04 DD step 2019999 load imb.: force 10.6% Step Time Lambda 2020000 40400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89830e+03 1.20447e+04 8.50358e+00 6.20180e+01 -9.00481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43991e+04 -1.50301e+04 -1.24464e+05 3.11821e+04 -9.32818e+04 Temperature Pressure (bar) Constr. rmsd 3.01788e+02 2.11533e+01 2.03048e-04 DD step 2024999 load imb.: force 8.2% Step Time Lambda 2025000 40500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87993e+03 1.20638e+04 1.08330e+01 6.72664e+01 -8.96602e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43873e+04 -1.50995e+04 -1.24125e+05 3.11212e+04 -9.30039e+04 Temperature Pressure (bar) Constr. rmsd 3.01199e+02 1.16763e+02 2.06590e-04 DD step 2029999 load imb.: force 10.2% Step Time Lambda 2030000 40600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12176e+03 1.20795e+04 2.01145e+01 3.97603e+01 -8.99618e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45277e+04 -1.51869e+04 -1.24415e+05 3.12575e+04 -9.31578e+04 Temperature Pressure (bar) Constr. rmsd 3.02518e+02 4.94222e+01 1.92290e-04 DD step 2034999 load imb.: force 8.7% Step Time Lambda 2035000 40700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14345e+03 1.20004e+04 2.14625e+01 6.96091e+01 -9.02097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39781e+04 -1.51258e+04 -1.24079e+05 3.10251e+04 -9.30535e+04 Temperature Pressure (bar) Constr. rmsd 3.00269e+02 5.10960e+01 2.02015e-04 DD step 2039999 load imb.: force 9.7% Step Time Lambda 2040000 40800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97450e+03 1.18050e+04 1.56931e+01 6.31850e+01 -8.99210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38524e+04 -1.51056e+04 -1.24021e+05 3.08066e+04 -9.32139e+04 Temperature Pressure (bar) Constr. rmsd 2.98154e+02 6.28478e-02 1.86799e-04 DD step 2044999 load imb.: force 8.8% Step Time Lambda 2045000 40900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99499e+03 1.18244e+04 5.41951e+00 6.72098e+01 -9.00917e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42761e+04 -1.51039e+04 -1.24580e+05 3.09788e+04 -9.36008e+04 Temperature Pressure (bar) Constr. rmsd 2.99821e+02 8.02238e+01 2.07838e-04 DD step 2049999 load imb.: force 9.7% Step Time Lambda 2050000 41000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92416e+03 1.19978e+04 1.18112e+01 4.98967e+01 -9.00216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45771e+04 -1.50375e+04 -1.24652e+05 3.13288e+04 -9.33237e+04 Temperature Pressure (bar) Constr. rmsd 3.03208e+02 4.51717e+00 1.97915e-04 DD step 2054999 load imb.: force 9.9% Step Time Lambda 2055000 41100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09905e+03 1.21860e+04 2.23981e+01 5.46684e+01 -9.02859e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42500e+04 -1.52146e+04 -1.24388e+05 3.12409e+04 -9.31475e+04 Temperature Pressure (bar) Constr. rmsd 3.02357e+02 -1.85938e+01 1.90869e-04 DD step 2059999 load imb.: force 9.4% Step Time Lambda 2060000 41200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00338e+03 1.23766e+04 2.55954e+01 6.69683e+01 -9.01764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51247e+04 -1.51038e+04 -1.24932e+05 3.15896e+04 -9.33427e+04 Temperature Pressure (bar) Constr. rmsd 3.05732e+02 6.12022e+01 1.94668e-04 DD step 2064999 load imb.: force 10.0% Step Time Lambda 2065000 41300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24531e+03 1.20978e+04 2.34087e+01 6.74798e+01 -9.01095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49008e+04 -1.52754e+04 -1.24852e+05 3.18956e+04 -9.29561e+04 Temperature Pressure (bar) Constr. rmsd 3.08694e+02 -8.86964e+01 2.01072e-04 DD step 2069999 load imb.: force 8.9% Step Time Lambda 2070000 41400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87763e+03 1.19508e+04 1.18603e+01 5.26337e+01 -8.98896e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38911e+04 -1.49090e+04 -1.23797e+05 3.07591e+04 -9.30377e+04 Temperature Pressure (bar) Constr. rmsd 2.97695e+02 -7.41762e+01 1.84072e-04 Writing checkpoint, step 2073440 at Wed Mar 4 23:00:54 2015 DD step 2074999 load imb.: force 12.8% Step Time Lambda 2075000 41500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92987e+03 1.21957e+04 7.52639e+00 6.01747e+01 -8.98398e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43118e+04 -1.50984e+04 -1.24057e+05 3.09322e+04 -9.31245e+04 Temperature Pressure (bar) Constr. rmsd 2.99370e+02 -9.51596e+00 1.84158e-04 DD step 2079999 load imb.: force 11.5% Step Time Lambda 2080000 41600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21011e+03 1.18428e+04 2.05056e+01 6.65895e+01 -8.99360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44130e+04 -1.50260e+04 -1.24235e+05 3.04412e+04 -9.37938e+04 Temperature Pressure (bar) Constr. rmsd 2.94617e+02 4.28995e+01 1.94972e-04 DD step 2084999 load imb.: force 9.9% Step Time Lambda 2085000 41700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06434e+03 1.23098e+04 3.16829e+01 5.41913e+01 -8.96870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52043e+04 -1.52554e+04 -1.24687e+05 3.12941e+04 -9.33925e+04 Temperature Pressure (bar) Constr. rmsd 3.02873e+02 8.76572e+01 2.01873e-04 DD step 2089999 load imb.: force 9.7% Step Time Lambda 2090000 41800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97219e+03 1.19453e+04 1.07829e+01 5.77829e+01 -8.99597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43286e+04 -1.51094e+04 -1.24412e+05 3.07091e+04 -9.37026e+04 Temperature Pressure (bar) Constr. rmsd 2.97210e+02 -1.14462e+02 1.89573e-04 DD step 2094999 load imb.: force 8.7% Step Time Lambda 2095000 41900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94806e+03 1.20230e+04 2.55590e+01 6.95580e+01 -9.01027e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44826e+04 -1.52198e+04 -1.24739e+05 3.12192e+04 -9.35197e+04 Temperature Pressure (bar) Constr. rmsd 3.02148e+02 -3.96535e+01 1.93321e-04 DD step 2099999 load imb.: force 9.2% Step Time Lambda 2100000 42000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92427e+03 1.20858e+04 9.95855e+00 5.48152e+01 -9.01970e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42579e+04 -1.50292e+04 -1.24409e+05 3.13329e+04 -9.30763e+04 Temperature Pressure (bar) Constr. rmsd 3.03248e+02 5.97441e+00 2.00308e-04 DD step 2104999 load imb.: force 9.0% Step Time Lambda 2105000 42100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11040e+03 1.20605e+04 1.94707e+01 4.87588e+01 -8.98479e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44832e+04 -1.53079e+04 -1.24400e+05 3.15888e+04 -9.28111e+04 Temperature Pressure (bar) Constr. rmsd 3.05725e+02 -5.83850e+01 2.02101e-04 DD step 2109999 load imb.: force 8.8% Step Time Lambda 2110000 42200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98266e+03 1.20237e+04 8.48053e+00 7.38504e+01 -8.96026e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44511e+04 -1.51865e+04 -1.24152e+05 3.06386e+04 -9.35129e+04 Temperature Pressure (bar) Constr. rmsd 2.96528e+02 4.53092e+01 1.97465e-04 DD step 2114999 load imb.: force 11.4% Step Time Lambda 2115000 42300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28556e+03 1.20413e+04 1.08863e+01 8.39625e+01 -8.99188e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48545e+04 -1.52523e+04 -1.24604e+05 3.08578e+04 -9.37460e+04 Temperature Pressure (bar) Constr. rmsd 2.98649e+02 -2.92831e+00 1.93900e-04 DD step 2119999 load imb.: force 10.7% Step Time Lambda 2120000 42400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93825e+03 1.21251e+04 1.34007e+01 7.77071e+01 -8.96826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42930e+04 -1.50515e+04 -1.23873e+05 3.14514e+04 -9.24213e+04 Temperature Pressure (bar) Constr. rmsd 3.04395e+02 -2.01852e+01 2.02441e-04 DD step 2124999 load imb.: force 9.8% Step Time Lambda 2125000 42500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94300e+03 1.20883e+04 2.46042e+01 5.58444e+01 -9.02980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36784e+04 -1.50936e+04 -1.23958e+05 3.12232e+04 -9.27351e+04 Temperature Pressure (bar) Constr. rmsd 3.02186e+02 -3.36410e+01 1.99094e-04 DD step 2129999 load imb.: force 11.6% Step Time Lambda 2130000 42600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96011e+03 1.21005e+04 1.09977e+01 5.42158e+01 -8.94599e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43896e+04 -1.51371e+04 -1.23861e+05 3.07865e+04 -9.30741e+04 Temperature Pressure (bar) Constr. rmsd 2.97960e+02 -9.69778e+01 1.97194e-04 DD step 2134999 load imb.: force 10.1% Step Time Lambda 2135000 42700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11160e+03 1.22417e+04 3.48414e+01 4.47122e+01 -9.00305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53070e+04 -1.53595e+04 -1.25264e+05 3.10603e+04 -9.42039e+04 Temperature Pressure (bar) Constr. rmsd 3.00610e+02 2.51895e+01 2.03849e-04 DD step 2139999 load imb.: force 12.0% Step Time Lambda 2140000 42800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97101e+03 1.20117e+04 1.31794e+01 6.68247e+01 -9.01601e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45471e+04 -1.51045e+04 -1.24749e+05 3.11871e+04 -9.35619e+04 Temperature Pressure (bar) Constr. rmsd 3.01836e+02 2.13057e+01 1.96015e-04 DD step 2144999 load imb.: force 11.8% Step Time Lambda 2145000 42900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94256e+03 1.23407e+04 1.34853e+01 6.28291e+01 -9.00190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47520e+04 -1.52771e+04 -1.24689e+05 3.11680e+04 -9.35206e+04 Temperature Pressure (bar) Constr. rmsd 3.01652e+02 -4.42339e+01 1.87347e-04 DD step 2149999 load imb.: force 10.5% Step Time Lambda 2150000 43000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08601e+03 1.21492e+04 8.74714e+00 5.88269e+01 -8.97582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48192e+04 -1.52152e+04 -1.24490e+05 3.11828e+04 -9.33070e+04 Temperature Pressure (bar) Constr. rmsd 3.01795e+02 2.35768e+00 1.97541e-04 DD step 2154999 load imb.: force 11.6% Step Time Lambda 2155000 43100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26467e+03 1.20160e+04 1.88472e+01 6.13083e+01 -8.99260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51404e+04 -1.52835e+04 -1.24989e+05 3.12020e+04 -9.37871e+04 Temperature Pressure (bar) Constr. rmsd 3.01981e+02 -4.18256e+01 2.13056e-04 Writing checkpoint, step 2156355 at Wed Mar 4 23:15:54 2015 DD step 2159999 load imb.: force 10.2% Step Time Lambda 2160000 43200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99555e+03 1.20482e+04 2.19686e+01 6.82125e+01 -8.99234e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41808e+04 -1.52392e+04 -1.24210e+05 3.10639e+04 -9.31456e+04 Temperature Pressure (bar) Constr. rmsd 3.00644e+02 -2.26538e+01 2.03053e-04 DD step 2164999 load imb.: force 8.3% Step Time Lambda 2165000 43300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14206e+03 1.17800e+04 1.30016e+01 7.43790e+01 -9.02745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.33749e+04 -1.50444e+04 -1.23684e+05 3.16390e+04 -9.20454e+04 Temperature Pressure (bar) Constr. rmsd 3.06210e+02 -1.22086e+01 1.94466e-04 DD step 2169999 load imb.: force 11.2% Step Time Lambda 2170000 43400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95894e+03 1.19082e+04 1.16377e+01 5.91330e+01 -8.99260e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40585e+04 -1.51611e+04 -1.24208e+05 3.09622e+04 -9.32455e+04 Temperature Pressure (bar) Constr. rmsd 2.99660e+02 -2.13828e+01 1.93464e-04 DD step 2174999 load imb.: force 8.4% Step Time Lambda 2175000 43500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24516e+03 1.21026e+04 2.12618e+01 4.37217e+01 -8.97780e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43718e+04 -1.53003e+04 -1.24037e+05 3.07957e+04 -9.32415e+04 Temperature Pressure (bar) Constr. rmsd 2.98049e+02 4.99268e+00 1.91613e-04 DD step 2179999 load imb.: force 9.2% Step Time Lambda 2180000 43600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91630e+03 1.20162e+04 1.07080e+01 5.28981e+01 -8.97176e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44443e+04 -1.50365e+04 -1.24202e+05 3.11909e+04 -9.30115e+04 Temperature Pressure (bar) Constr. rmsd 3.01873e+02 2.24342e+01 2.14062e-04 DD step 2184999 load imb.: force 8.7% Step Time Lambda 2185000 43700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90074e+03 1.22157e+04 9.44698e+00 6.20999e+01 -9.02980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45656e+04 -1.50802e+04 -1.24756e+05 3.08546e+04 -9.39011e+04 Temperature Pressure (bar) Constr. rmsd 2.98619e+02 -2.65772e+01 1.87200e-04 DD step 2189999 load imb.: force 8.1% Step Time Lambda 2190000 43800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00712e+03 1.19506e+04 2.95289e+01 4.91147e+01 -9.02937e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38714e+04 -1.50685e+04 -1.24197e+05 3.03342e+04 -9.38630e+04 Temperature Pressure (bar) Constr. rmsd 2.93582e+02 -2.54516e+01 1.89889e-04 DD step 2194999 load imb.: force 10.2% Step Time Lambda 2195000 43900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12780e+03 1.22175e+04 2.22091e+01 6.82283e+01 -9.01974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52458e+04 -1.52077e+04 -1.25215e+05 3.05011e+04 -9.47141e+04 Temperature Pressure (bar) Constr. rmsd 2.95198e+02 1.52235e+01 1.90613e-04 DD step 2199999 load imb.: force 10.8% Step Time Lambda 2200000 44000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96030e+03 1.20243e+04 2.61096e+01 5.43296e+01 -8.99663e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44143e+04 -1.51547e+04 -1.24470e+05 3.08413e+04 -9.36290e+04 Temperature Pressure (bar) Constr. rmsd 2.98490e+02 -2.93263e+01 2.06588e-04 DD step 2204999 load imb.: force 10.2% Step Time Lambda 2205000 44100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02917e+03 1.19465e+04 1.45037e+01 6.33171e+01 -9.01882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42806e+04 -1.52444e+04 -1.24660e+05 3.12942e+04 -9.33655e+04 Temperature Pressure (bar) Constr. rmsd 3.02873e+02 -3.22644e+01 2.06229e-04 DD step 2209999 load imb.: force 10.0% Step Time Lambda 2210000 44200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03160e+03 1.19157e+04 1.79678e+01 4.81030e+01 -8.97464e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42766e+04 -1.51845e+04 -1.24194e+05 3.07121e+04 -9.34820e+04 Temperature Pressure (bar) Constr. rmsd 2.97239e+02 -1.62922e+01 2.09375e-04 DD step 2214999 load imb.: force 9.3% Step Time Lambda 2215000 44300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17545e+03 1.18636e+04 1.23337e+01 7.56754e+01 -8.99309e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37889e+04 -1.50522e+04 -1.23645e+05 3.09550e+04 -9.26900e+04 Temperature Pressure (bar) Constr. rmsd 2.99590e+02 -9.64359e+01 1.92916e-04 DD step 2219999 load imb.: force 10.2% Step Time Lambda 2220000 44400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90963e+03 1.21825e+04 1.44791e+01 6.28056e+01 -8.97562e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48416e+04 -1.52638e+04 -1.24692e+05 3.12573e+04 -9.34349e+04 Temperature Pressure (bar) Constr. rmsd 3.02516e+02 -1.07315e+02 1.97901e-04 DD step 2224999 load imb.: force 13.2% Step Time Lambda 2225000 44500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07304e+03 1.21467e+04 3.13311e+01 4.53483e+01 -8.95413e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49822e+04 -1.50972e+04 -1.24324e+05 3.11569e+04 -9.31674e+04 Temperature Pressure (bar) Constr. rmsd 3.01544e+02 5.44308e+01 2.03306e-04 DD step 2229999 load imb.: force 11.0% Step Time Lambda 2230000 44600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13427e+03 1.20968e+04 1.61107e+01 4.34227e+01 -8.97347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44241e+04 -1.52358e+04 -1.24104e+05 3.09178e+04 -9.31862e+04 Temperature Pressure (bar) Constr. rmsd 2.99231e+02 5.86210e+01 1.94109e-04 DD step 2234999 load imb.: force 10.6% Step Time Lambda 2235000 44700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27019e+03 1.21470e+04 1.90281e+01 5.92172e+01 -8.98230e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52762e+04 -1.53626e+04 -1.24966e+05 3.09968e+04 -9.39697e+04 Temperature Pressure (bar) Constr. rmsd 2.99994e+02 5.75874e+00 2.04170e-04 Writing checkpoint, step 2236890 at Wed Mar 4 23:30:54 2015 DD step 2239999 load imb.: force 9.5% Step Time Lambda 2240000 44800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02056e+03 1.21231e+04 5.72498e+00 5.32806e+01 -9.02167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50399e+04 -1.52258e+04 -1.25280e+05 3.07939e+04 -9.44858e+04 Temperature Pressure (bar) Constr. rmsd 2.98031e+02 -2.40159e+01 1.80870e-04 DD step 2244999 load imb.: force 10.6% Step Time Lambda 2245000 44900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13847e+03 1.22013e+04 2.02604e+01 5.82083e+01 -9.00153e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45189e+04 -1.52209e+04 -1.24337e+05 3.11000e+04 -9.32369e+04 Temperature Pressure (bar) Constr. rmsd 3.00994e+02 -7.63996e+01 2.07475e-04 DD step 2249999 load imb.: force 8.8% Step Time Lambda 2250000 45000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85958e+03 1.22818e+04 1.09512e+01 9.15624e+01 -8.94825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45896e+04 -1.51257e+04 -1.23954e+05 3.15735e+04 -9.23805e+04 Temperature Pressure (bar) Constr. rmsd 3.05577e+02 3.43306e+01 1.95343e-04 DD step 2254999 load imb.: force 9.3% Step Time Lambda 2255000 45100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02155e+03 1.21485e+04 1.19582e+01 5.48403e+01 -9.00242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46487e+04 -1.50878e+04 -1.24524e+05 3.09445e+04 -9.35792e+04 Temperature Pressure (bar) Constr. rmsd 2.99489e+02 1.43437e+02 1.91114e-04 DD step 2259999 load imb.: force 9.7% Step Time Lambda 2260000 45200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96652e+03 1.21822e+04 3.10990e+01 6.23766e+01 -8.98318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45826e+04 -1.51309e+04 -1.24303e+05 3.13009e+04 -9.30022e+04 Temperature Pressure (bar) Constr. rmsd 3.02938e+02 -9.52088e+01 2.09457e-04 DD step 2264999 load imb.: force 8.1% Step Time Lambda 2265000 45300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90346e+03 1.18835e+04 3.07035e+01 5.22493e+01 -8.96656e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44416e+04 -1.49938e+04 -1.24231e+05 3.11157e+04 -9.31154e+04 Temperature Pressure (bar) Constr. rmsd 3.01146e+02 5.15647e-01 1.86261e-04 DD step 2269999 load imb.: force 10.1% Step Time Lambda 2270000 45400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91322e+03 1.20063e+04 2.58258e+01 4.90694e+01 -9.04127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37610e+04 -1.49769e+04 -1.24156e+05 3.11182e+04 -9.30380e+04 Temperature Pressure (bar) Constr. rmsd 3.01169e+02 2.61683e+01 1.90073e-04 DD step 2274999 load imb.: force 9.3% Step Time Lambda 2275000 45500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92832e+03 1.19568e+04 1.96843e+01 5.90556e+01 -9.00136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44634e+04 -1.50323e+04 -1.24545e+05 3.08772e+04 -9.36682e+04 Temperature Pressure (bar) Constr. rmsd 2.98838e+02 3.88376e+01 1.94221e-04 DD step 2279999 load imb.: force 10.0% Step Time Lambda 2280000 45600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13722e+03 1.21025e+04 2.39070e+01 6.52610e+01 -8.97456e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42827e+04 -1.52629e+04 -1.23962e+05 3.13199e+04 -9.26425e+04 Temperature Pressure (bar) Constr. rmsd 3.03121e+02 -5.10961e+01 1.91895e-04 DD step 2284999 load imb.: force 12.0% Step Time Lambda 2285000 45700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97679e+03 1.20131e+04 9.54248e+00 5.82174e+01 -8.95347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44992e+04 -1.50418e+04 -1.24018e+05 3.10236e+04 -9.29945e+04 Temperature Pressure (bar) Constr. rmsd 3.00255e+02 -3.85884e+01 1.86187e-04 DD step 2289999 load imb.: force 9.3% Step Time Lambda 2290000 45800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01322e+03 1.19873e+04 1.15779e+01 6.11676e+01 -8.98980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46950e+04 -1.50196e+04 -1.24539e+05 3.09219e+04 -9.36174e+04 Temperature Pressure (bar) Constr. rmsd 2.99270e+02 7.43746e+01 1.98392e-04 DD step 2294999 load imb.: force 10.7% Step Time Lambda 2295000 45900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02392e+03 1.22284e+04 1.92999e+01 5.16108e+01 -8.97109e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50407e+04 -1.52441e+04 -1.24672e+05 3.10652e+04 -9.36072e+04 Temperature Pressure (bar) Constr. rmsd 3.00657e+02 3.88890e+01 2.03400e-04 DD step 2299999 load imb.: force 9.0% Step Time Lambda 2300000 46000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18023e+03 1.21817e+04 1.75799e+01 5.78020e+01 -9.04535e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48846e+04 -1.52955e+04 -1.25196e+05 3.16129e+04 -9.35833e+04 Temperature Pressure (bar) Constr. rmsd 3.05958e+02 -2.64616e+01 1.90211e-04 DD step 2304999 load imb.: force 10.1% Step Time Lambda 2305000 46100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11629e+03 1.18558e+04 1.07613e+01 3.35061e+01 -9.04909e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38498e+04 -1.49975e+04 -1.24322e+05 3.09218e+04 -9.34001e+04 Temperature Pressure (bar) Constr. rmsd 2.99269e+02 4.19959e+01 2.08686e-04 DD step 2309999 load imb.: force 9.2% Step Time Lambda 2310000 46200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16580e+03 1.21196e+04 1.75581e+01 6.69139e+01 -9.02950e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47537e+04 -1.52573e+04 -1.24936e+05 3.11186e+04 -9.38174e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 -5.74254e+01 2.00250e-04 Writing checkpoint, step 2314540 at Wed Mar 4 23:45:54 2015 DD step 2314999 load imb.: force 9.5% Step Time Lambda 2315000 46300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29403e+03 1.19926e+04 8.16808e+00 6.91089e+01 -8.99888e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42470e+04 -1.52170e+04 -1.24089e+05 3.14702e+04 -9.26187e+04 Temperature Pressure (bar) Constr. rmsd 3.04577e+02 4.14542e+00 1.97933e-04 DD step 2319999 load imb.: force 9.4% Step Time Lambda 2320000 46400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83897e+03 1.19271e+04 3.16248e+01 5.11018e+01 -8.96845e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45860e+04 -1.50992e+04 -1.24521e+05 3.05116e+04 -9.40093e+04 Temperature Pressure (bar) Constr. rmsd 2.95299e+02 5.92540e+01 1.86746e-04 DD step 2324999 load imb.: force 9.9% Step Time Lambda 2325000 46500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14499e+03 1.21082e+04 1.33985e+01 7.34909e+01 -8.98872e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47647e+04 -1.51286e+04 -1.24440e+05 3.06932e+04 -9.37472e+04 Temperature Pressure (bar) Constr. rmsd 2.97056e+02 1.61350e+01 1.96731e-04 DD step 2329999 load imb.: force 10.2% Step Time Lambda 2330000 46600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11475e+03 1.19190e+04 1.34258e+01 7.26847e+01 -9.02249e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44376e+04 -1.50564e+04 -1.24599e+05 3.10875e+04 -9.35115e+04 Temperature Pressure (bar) Constr. rmsd 3.00873e+02 6.53405e+01 1.98668e-04 DD step 2334999 load imb.: force 9.6% Step Time Lambda 2335000 46700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01886e+03 1.20186e+04 1.76477e+01 5.99755e+01 -9.03280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43098e+04 -1.51258e+04 -1.24649e+05 3.09489e+04 -9.36997e+04 Temperature Pressure (bar) Constr. rmsd 2.99531e+02 -6.02578e+01 2.03443e-04 DD step 2339999 load imb.: force 10.2% Step Time Lambda 2340000 46800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96534e+03 1.19113e+04 1.31467e+01 6.32419e+01 -8.96653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43754e+04 -1.50909e+04 -1.24178e+05 3.16834e+04 -9.24951e+04 Temperature Pressure (bar) Constr. rmsd 3.06640e+02 -7.21910e-01 1.91910e-04 DD step 2344999 load imb.: force 9.7% Step Time Lambda 2345000 46900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09439e+03 1.20087e+04 1.67960e+01 6.57157e+01 -8.96569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43748e+04 -1.50647e+04 -1.23911e+05 3.11114e+04 -9.27995e+04 Temperature Pressure (bar) Constr. rmsd 3.01104e+02 -3.59579e+01 1.99711e-04 DD step 2349999 load imb.: force 9.6% Step Time Lambda 2350000 47000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97179e+03 1.19484e+04 1.16451e+01 7.07824e+01 -8.99673e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46883e+04 -1.51648e+04 -1.24818e+05 3.09980e+04 -9.38197e+04 Temperature Pressure (bar) Constr. rmsd 3.00007e+02 2.28704e+01 1.94413e-04 DD step 2354999 load imb.: force 10.1% Step Time Lambda 2355000 47100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33777e+03 1.19624e+04 1.16274e+01 5.62765e+01 -8.96182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46419e+04 -1.52771e+04 -1.24169e+05 3.07122e+04 -9.34569e+04 Temperature Pressure (bar) Constr. rmsd 2.97241e+02 3.25010e+00 2.01638e-04 DD step 2359999 load imb.: force 10.3% Step Time Lambda 2360000 47200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92838e+03 1.21442e+04 2.04728e+01 6.19313e+01 -8.95565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52801e+04 -1.51605e+04 -1.24842e+05 3.06281e+04 -9.42141e+04 Temperature Pressure (bar) Constr. rmsd 2.96426e+02 4.56890e+01 2.10327e-04 DD step 2364999 load imb.: force 9.8% Step Time Lambda 2365000 47300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01346e+03 1.20956e+04 1.08969e+01 6.67354e+01 -8.96748e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47193e+04 -1.52684e+04 -1.24476e+05 3.10737e+04 -9.34021e+04 Temperature Pressure (bar) Constr. rmsd 3.00739e+02 -3.76821e+01 2.10214e-04 DD step 2369999 load imb.: force 10.2% Step Time Lambda 2370000 47400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07841e+03 1.20338e+04 1.24815e+01 6.44173e+01 -8.96645e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40636e+04 -1.51268e+04 -1.23666e+05 3.13202e+04 -9.23456e+04 Temperature Pressure (bar) Constr. rmsd 3.03124e+02 2.54337e+00 2.02337e-04 DD step 2374999 load imb.: force 10.4% Step Time Lambda 2375000 47500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91553e+03 1.20994e+04 2.34462e+01 5.83911e+01 -8.99665e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45230e+04 -1.53068e+04 -1.24700e+05 3.10084e+04 -9.36911e+04 Temperature Pressure (bar) Constr. rmsd 3.00107e+02 -9.22258e+01 1.96649e-04 DD step 2379999 load imb.: force 11.6% Step Time Lambda 2380000 47600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00332e+03 1.21939e+04 2.50150e+01 7.77860e+01 -9.04761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41432e+04 -1.51204e+04 -1.24440e+05 3.05748e+04 -9.38648e+04 Temperature Pressure (bar) Constr. rmsd 2.95911e+02 -4.96123e+01 2.02322e-04 DD step 2384999 load imb.: force 9.0% Step Time Lambda 2385000 47700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31188e+03 1.19897e+04 1.61659e+01 4.98828e+01 -9.03380e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43539e+04 -1.52001e+04 -1.24524e+05 3.13512e+04 -9.31731e+04 Temperature Pressure (bar) Constr. rmsd 3.03425e+02 -3.43868e+01 2.00912e-04 DD step 2389999 load imb.: force 10.4% Step Time Lambda 2390000 47800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99327e+03 1.22570e+04 1.73301e+01 6.38409e+01 -8.98786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53375e+04 -1.51610e+04 -1.25046e+05 3.07777e+04 -9.42680e+04 Temperature Pressure (bar) Constr. rmsd 2.97874e+02 7.19982e+01 1.98167e-04 DD step 2394999 load imb.: force 11.2% Step Time Lambda 2395000 47900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07099e+03 1.21610e+04 1.83238e+01 4.21671e+01 -9.02616e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47826e+04 -1.52268e+04 -1.24979e+05 3.08361e+04 -9.41425e+04 Temperature Pressure (bar) Constr. rmsd 2.98439e+02 1.09336e+01 1.98966e-04 DD step 2399999 load imb.: force 11.9% Step Time Lambda 2400000 48000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05682e+03 1.20071e+04 7.96032e+00 5.44595e+01 -8.95597e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44853e+04 -1.51461e+04 -1.24065e+05 3.13596e+04 -9.27052e+04 Temperature Pressure (bar) Constr. rmsd 3.03506e+02 9.43796e+01 1.99104e-04 Writing checkpoint, step 2400930 at Thu Mar 5 00:00:54 2015 DD step 2404999 load imb.: force 9.5% Step Time Lambda 2405000 48100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11273e+03 1.22817e+04 2.01243e+01 5.20659e+01 -9.04300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39728e+04 -1.51871e+04 -1.24123e+05 3.09548e+04 -9.31685e+04 Temperature Pressure (bar) Constr. rmsd 2.99588e+02 -1.64320e+01 1.98466e-04 DD step 2409999 load imb.: force 10.8% Step Time Lambda 2410000 48200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90779e+03 1.21106e+04 1.89492e+01 5.05972e+01 -9.05421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50272e+04 -1.51354e+04 -1.25617e+05 3.11376e+04 -9.44792e+04 Temperature Pressure (bar) Constr. rmsd 3.01357e+02 5.99979e+00 2.16598e-04 DD step 2414999 load imb.: force 10.2% Step Time Lambda 2415000 48300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25109e+03 1.22031e+04 1.20991e+01 5.76417e+01 -9.01983e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44979e+04 -1.51715e+04 -1.24344e+05 3.10462e+04 -9.32976e+04 Temperature Pressure (bar) Constr. rmsd 3.00473e+02 4.00402e+01 2.01635e-04 DD step 2419999 load imb.: force 7.9% Step Time Lambda 2420000 48400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06820e+03 1.21732e+04 2.12126e+01 8.25613e+01 -9.05508e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51577e+04 -1.51074e+04 -1.25471e+05 3.11497e+04 -9.43210e+04 Temperature Pressure (bar) Constr. rmsd 3.01475e+02 1.43027e+02 2.02336e-04 DD step 2424999 load imb.: force 8.5% Step Time Lambda 2425000 48500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17018e+03 1.21068e+04 1.59369e+01 6.37846e+01 -8.98357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47546e+04 -1.51982e+04 -1.24432e+05 3.10086e+04 -9.34232e+04 Temperature Pressure (bar) Constr. rmsd 3.00109e+02 6.06926e+01 1.99327e-04 DD step 2429999 load imb.: force 9.5% Step Time Lambda 2430000 48600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13513e+03 1.18613e+04 1.31765e+01 5.71423e+01 -8.99793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38830e+04 -1.51620e+04 -1.23958e+05 3.09629e+04 -9.29946e+04 Temperature Pressure (bar) Constr. rmsd 2.99667e+02 1.05541e+01 1.96075e-04 DD step 2434999 load imb.: force 9.7% Step Time Lambda 2435000 48700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93494e+03 1.18930e+04 1.40744e+01 5.24886e+01 -8.99534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47604e+04 -1.50512e+04 -1.24871e+05 3.10818e+04 -9.37887e+04 Temperature Pressure (bar) Constr. rmsd 3.00817e+02 -5.24215e+01 2.04868e-04 DD step 2439999 load imb.: force 8.8% Step Time Lambda 2440000 48800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11513e+03 1.19345e+04 1.83086e+01 4.71981e+01 -9.05940e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42756e+04 -1.52030e+04 -1.24957e+05 3.08853e+04 -9.40721e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 -2.13612e+01 1.95210e-04 DD step 2444999 load imb.: force 11.7% Step Time Lambda 2445000 48900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87162e+03 1.17802e+04 2.33008e+01 5.43686e+01 -8.98826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41912e+04 -1.50741e+04 -1.24418e+05 3.12638e+04 -9.31546e+04 Temperature Pressure (bar) Constr. rmsd 3.02578e+02 -6.15671e+00 2.02079e-04 DD step 2449999 load imb.: force 9.3% Step Time Lambda 2450000 49000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12729e+03 1.22849e+04 1.73471e+01 6.80285e+01 -8.99063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44134e+04 -1.52374e+04 -1.24060e+05 3.08535e+04 -9.32060e+04 Temperature Pressure (bar) Constr. rmsd 2.98608e+02 -4.57068e+01 2.03059e-04 DD step 2454999 load imb.: force 9.4% Step Time Lambda 2455000 49100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12831e+03 1.21527e+04 1.78796e+01 8.81026e+01 -9.00853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44256e+04 -1.51615e+04 -1.24285e+05 3.11474e+04 -9.31380e+04 Temperature Pressure (bar) Constr. rmsd 3.01452e+02 -5.49530e+00 1.94246e-04 DD step 2459999 load imb.: force 8.9% Step Time Lambda 2460000 49200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83528e+03 1.21640e+04 2.34635e+01 6.16708e+01 -8.95117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44889e+04 -1.51927e+04 -1.24109e+05 3.08566e+04 -9.32523e+04 Temperature Pressure (bar) Constr. rmsd 2.98638e+02 -7.26665e+01 1.95969e-04 DD step 2464999 load imb.: force 11.9% Step Time Lambda 2465000 49300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01296e+03 1.20193e+04 1.37617e+01 5.89598e+01 -8.98994e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49556e+04 -1.52276e+04 -1.24978e+05 3.11364e+04 -9.38412e+04 Temperature Pressure (bar) Constr. rmsd 3.01346e+02 -1.56860e+01 1.93025e-04 DD step 2469999 load imb.: force 9.1% Step Time Lambda 2470000 49400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18869e+03 1.21877e+04 2.19491e+01 4.94492e+01 -8.98834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46532e+04 -1.51322e+04 -1.24221e+05 3.12185e+04 -9.30025e+04 Temperature Pressure (bar) Constr. rmsd 3.02140e+02 2.20232e+01 1.92687e-04 Writing checkpoint, step 2474455 at Thu Mar 5 00:15:54 2015 DD step 2474999 load imb.: force 8.6% Step Time Lambda 2475000 49500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03832e+03 1.18407e+04 1.29633e+01 7.89851e+01 -8.99655e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46122e+04 -1.50565e+04 -1.24663e+05 3.07971e+04 -9.38662e+04 Temperature Pressure (bar) Constr. rmsd 2.98062e+02 -2.53384e+01 2.07232e-04 DD step 2479999 load imb.: force 7.6% Step Time Lambda 2480000 49600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26401e+03 1.22035e+04 1.67625e+01 6.70157e+01 -8.99958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49346e+04 -1.52224e+04 -1.24602e+05 3.12795e+04 -9.33221e+04 Temperature Pressure (bar) Constr. rmsd 3.02731e+02 7.36293e+00 1.98069e-04 DD step 2484999 load imb.: force 8.9% Step Time Lambda 2485000 49700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34758e+03 1.23187e+04 1.96598e+01 4.64684e+01 -8.98482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51543e+04 -1.53060e+04 -1.24576e+05 3.11036e+04 -9.34725e+04 Temperature Pressure (bar) Constr. rmsd 3.01028e+02 -1.59785e+01 1.92894e-04 DD step 2489999 load imb.: force 9.0% Step Time Lambda 2490000 49800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00085e+03 1.21187e+04 2.53952e+01 4.90967e+01 -8.99410e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47473e+04 -1.51902e+04 -1.24684e+05 3.14056e+04 -9.32788e+04 Temperature Pressure (bar) Constr. rmsd 3.03951e+02 1.83299e+01 1.84035e-04 DD step 2494999 load imb.: force 9.8% Step Time Lambda 2495000 49900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97288e+03 1.21151e+04 2.29624e+01 6.81752e+01 -8.98502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42306e+04 -1.51006e+04 -1.24002e+05 3.10600e+04 -9.29422e+04 Temperature Pressure (bar) Constr. rmsd 3.00607e+02 -8.99447e+00 1.89963e-04 DD step 2499999 load imb.: force 12.3% Step Time Lambda 2500000 50000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19710e+03 1.21277e+04 2.21262e+01 4.60341e+01 -9.03754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51763e+04 -1.53072e+04 -1.25466e+05 3.12111e+04 -9.42549e+04 Temperature Pressure (bar) Constr. rmsd 3.02069e+02 -2.26157e+01 2.13498e-04 DD step 2504999 load imb.: force 8.9% Step Time Lambda 2505000 50100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02028e+03 1.22832e+04 7.90904e+00 7.37868e+01 -8.98438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50000e+04 -1.52549e+04 -1.24714e+05 3.13717e+04 -9.33420e+04 Temperature Pressure (bar) Constr. rmsd 3.03623e+02 1.09794e+01 1.95692e-04 DD step 2509999 load imb.: force 10.1% Step Time Lambda 2510000 50200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04828e+03 1.20527e+04 2.06283e+01 4.42160e+01 -8.92912e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43345e+04 -1.50929e+04 -1.23553e+05 3.11270e+04 -9.24258e+04 Temperature Pressure (bar) Constr. rmsd 3.01255e+02 -3.72470e+01 2.05071e-04 DD step 2514999 load imb.: force 9.8% Step Time Lambda 2515000 50300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02992e+03 1.20508e+04 2.18302e+01 5.69135e+01 -9.01910e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43745e+04 -1.51440e+04 -1.24550e+05 3.11275e+04 -9.34225e+04 Temperature Pressure (bar) Constr. rmsd 3.01260e+02 -1.87794e+01 2.11373e-04 DD step 2519999 load imb.: force 10.4% Step Time Lambda 2520000 50400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.67721e+03 1.21367e+04 1.24376e+01 6.01677e+01 -8.93545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46912e+04 -1.51835e+04 -1.24343e+05 3.08731e+04 -9.34697e+04 Temperature Pressure (bar) Constr. rmsd 2.98798e+02 2.93432e+01 1.96788e-04 DD step 2524999 load imb.: force 9.6% Step Time Lambda 2525000 50500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19514e+03 1.19991e+04 1.22950e+01 5.62062e+01 -9.06285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44870e+04 -1.53444e+04 -1.25197e+05 3.07049e+04 -9.44923e+04 Temperature Pressure (bar) Constr. rmsd 2.97170e+02 7.68151e+00 1.92616e-04 DD step 2529999 load imb.: force 9.8% Step Time Lambda 2530000 50600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94234e+03 1.21465e+04 1.74016e+01 6.42548e+01 -9.00245e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43826e+04 -1.51627e+04 -1.24399e+05 3.07038e+04 -9.36954e+04 Temperature Pressure (bar) Constr. rmsd 2.97159e+02 -4.44055e+00 1.99315e-04 DD step 2534999 load imb.: force 9.1% Step Time Lambda 2535000 50700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00830e+03 1.22195e+04 5.35757e+00 8.50921e+01 -8.96502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48102e+04 -1.51660e+04 -1.24308e+05 3.13049e+04 -9.30032e+04 Temperature Pressure (bar) Constr. rmsd 3.02977e+02 -1.03072e+02 2.07054e-04 DD step 2539999 load imb.: force 9.3% Step Time Lambda 2540000 50800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97748e+03 1.19901e+04 1.09304e+01 6.34716e+01 -9.00062e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35405e+04 -1.50112e+04 -1.23516e+05 3.11280e+04 -9.23879e+04 Temperature Pressure (bar) Constr. rmsd 3.01264e+02 -6.72807e+01 2.02709e-04 DD step 2544999 load imb.: force 10.3% Step Time Lambda 2545000 50900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94966e+03 1.19791e+04 1.94155e+01 6.10159e+01 -8.94755e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42233e+04 -1.50306e+04 -1.23720e+05 3.10237e+04 -9.26965e+04 Temperature Pressure (bar) Constr. rmsd 3.00255e+02 -3.57289e+01 2.00677e-04 Writing checkpoint, step 2549230 at Thu Mar 5 00:30:54 2015 DD step 2549999 load imb.: force 10.2% Step Time Lambda 2550000 51000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08737e+03 1.21398e+04 7.91100e+00 6.88024e+01 -9.01690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43351e+04 -1.51989e+04 -1.24399e+05 3.02645e+04 -9.41345e+04 Temperature Pressure (bar) Constr. rmsd 2.92908e+02 -5.43953e+01 1.88890e-04 DD step 2554999 load imb.: force 12.6% Step Time Lambda 2555000 51100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99291e+03 1.22161e+04 1.49395e+01 4.09043e+01 -8.96321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54794e+04 -1.52423e+04 -1.25089e+05 3.11687e+04 -9.39202e+04 Temperature Pressure (bar) Constr. rmsd 3.01659e+02 1.78295e+01 1.90479e-04 DD step 2559999 load imb.: force 12.3% Step Time Lambda 2560000 51200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98059e+03 1.19143e+04 1.97551e+01 6.15397e+01 -9.00513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38865e+04 -1.50697e+04 -1.24031e+05 3.09504e+04 -9.30808e+04 Temperature Pressure (bar) Constr. rmsd 2.99546e+02 2.92421e+01 2.05054e-04 DD step 2564999 load imb.: force 9.7% Step Time Lambda 2565000 51300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03959e+03 1.18175e+04 1.27460e+01 7.58787e+01 -8.98870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42717e+04 -1.51004e+04 -1.24313e+05 3.11442e+04 -9.31691e+04 Temperature Pressure (bar) Constr. rmsd 3.01421e+02 -6.73191e+01 1.94244e-04 DD step 2569999 load imb.: force 11.0% Step Time Lambda 2570000 51400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14191e+03 1.22111e+04 1.00911e+01 6.28724e+01 -8.96949e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52037e+04 -1.52013e+04 -1.24674e+05 3.11825e+04 -9.34914e+04 Temperature Pressure (bar) Constr. rmsd 3.01792e+02 3.60995e+01 2.01956e-04 DD step 2574999 load imb.: force 9.5% Step Time Lambda 2575000 51500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97640e+03 1.18017e+04 1.95783e+01 8.23554e+01 -9.05792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37954e+04 -1.50056e+04 -1.24500e+05 3.13807e+04 -9.31194e+04 Temperature Pressure (bar) Constr. rmsd 3.03710e+02 -1.80366e+00 1.92510e-04 DD step 2579999 load imb.: force 9.7% Step Time Lambda 2580000 51600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20654e+03 1.19835e+04 1.61858e+01 6.12003e+01 -8.98735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43514e+04 -1.52086e+04 -1.24166e+05 3.11797e+04 -9.29864e+04 Temperature Pressure (bar) Constr. rmsd 3.01765e+02 1.95314e+01 1.99626e-04 DD step 2584999 load imb.: force 9.5% Step Time Lambda 2585000 51700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08732e+03 1.21663e+04 1.81333e+01 6.13411e+01 -9.00815e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42348e+04 -1.52180e+04 -1.24201e+05 3.10435e+04 -9.31576e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 -2.41148e+01 1.99165e-04 DD step 2589999 load imb.: force 9.2% Step Time Lambda 2590000 51800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97854e+03 1.22269e+04 1.70809e+01 6.46072e+01 -9.02140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40962e+04 -1.50784e+04 -1.24101e+05 3.11165e+04 -9.29849e+04 Temperature Pressure (bar) Constr. rmsd 3.01153e+02 4.90749e+01 1.92749e-04 DD step 2594999 load imb.: force 8.8% Step Time Lambda 2595000 51900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97170e+03 1.20571e+04 2.35631e+01 5.44771e+01 -8.99561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44733e+04 -1.52291e+04 -1.24552e+05 3.10281e+04 -9.35236e+04 Temperature Pressure (bar) Constr. rmsd 3.00298e+02 -3.13251e+01 1.97230e-04 DD step 2599999 load imb.: force 8.8% Step Time Lambda 2600000 52000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07481e+03 1.22441e+04 1.51158e+01 4.02049e+01 -8.97116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52546e+04 -1.52814e+04 -1.24873e+05 3.10456e+04 -9.38276e+04 Temperature Pressure (bar) Constr. rmsd 3.00468e+02 6.84010e+01 2.22462e-04 DD step 2604999 load imb.: force 10.1% Step Time Lambda 2605000 52100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09425e+03 1.20843e+04 2.11497e+01 4.97652e+01 -8.96250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48851e+04 -1.51984e+04 -1.24459e+05 3.03998e+04 -9.40592e+04 Temperature Pressure (bar) Constr. rmsd 2.94217e+02 -8.44543e+01 1.89969e-04 DD step 2609999 load imb.: force 9.6% Step Time Lambda 2610000 52200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08669e+03 1.20627e+04 3.37665e+01 6.19642e+01 -8.97002e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43557e+04 -1.51243e+04 -1.23935e+05 3.07615e+04 -9.31735e+04 Temperature Pressure (bar) Constr. rmsd 2.97718e+02 -4.76997e+01 1.95750e-04 DD step 2614999 load imb.: force 8.7% Step Time Lambda 2615000 52300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21053e+03 1.20840e+04 1.84176e+01 6.58822e+01 -8.99649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49269e+04 -1.51572e+04 -1.24670e+05 3.07836e+04 -9.38866e+04 Temperature Pressure (bar) Constr. rmsd 2.97931e+02 -5.52482e+01 2.00919e-04 DD step 2619999 load imb.: force 10.1% Step Time Lambda 2620000 52400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11248e+03 1.19122e+04 1.60503e+01 5.05378e+01 -8.95762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38792e+04 -1.51097e+04 -1.23474e+05 3.07413e+04 -9.27326e+04 Temperature Pressure (bar) Constr. rmsd 2.97522e+02 -6.71406e+00 1.91065e-04 DD step 2624999 load imb.: force 9.3% Step Time Lambda 2625000 52500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15439e+03 1.20763e+04 1.45692e+01 5.33153e+01 -8.98913e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42532e+04 -1.53031e+04 -1.24149e+05 3.14743e+04 -9.26747e+04 Temperature Pressure (bar) Constr. rmsd 3.04616e+02 3.59597e+00 2.01162e-04 DD step 2629999 load imb.: force 11.0% Step Time Lambda 2630000 52600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83606e+03 1.19740e+04 6.04172e+00 7.41700e+01 -8.96291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43044e+04 -1.50103e+04 -1.24054e+05 3.13017e+04 -9.27519e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 7.38698e+00 2.04928e-04 Writing checkpoint, step 2632140 at Thu Mar 5 00:45:54 2015 DD step 2634999 load imb.: force 9.8% Step Time Lambda 2635000 52700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19335e+03 1.18744e+04 1.86068e+01 5.37286e+01 -9.01416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44487e+04 -1.52516e+04 -1.24702e+05 3.12415e+04 -9.34603e+04 Temperature Pressure (bar) Constr. rmsd 3.02363e+02 -9.62466e+01 1.97655e-04 DD step 2639999 load imb.: force 9.5% Step Time Lambda 2640000 52800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07463e+03 1.19633e+04 7.76784e+00 4.94501e+01 -8.99564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45690e+04 -1.51200e+04 -1.24550e+05 3.12381e+04 -9.33121e+04 Temperature Pressure (bar) Constr. rmsd 3.02330e+02 -7.08708e+01 2.02809e-04 DD step 2644999 load imb.: force 9.6% Step Time Lambda 2645000 52900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04389e+03 1.19236e+04 1.89665e+01 6.50868e+01 -9.01906e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43695e+04 -1.50623e+04 -1.24571e+05 3.11247e+04 -9.34461e+04 Temperature Pressure (bar) Constr. rmsd 3.01233e+02 1.15304e+02 1.96293e-04 DD step 2649999 load imb.: force 10.3% Step Time Lambda 2650000 53000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05861e+03 1.22370e+04 1.16648e+01 4.51506e+01 -8.95321e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42833e+04 -1.51165e+04 -1.23579e+05 3.08308e+04 -9.27486e+04 Temperature Pressure (bar) Constr. rmsd 2.98389e+02 -2.63919e+01 1.88076e-04 DD step 2654999 load imb.: force 10.3% Step Time Lambda 2655000 53100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97513e+03 1.18247e+04 1.95358e+01 6.22156e+01 -9.03681e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38501e+04 -1.49680e+04 -1.24305e+05 3.04953e+04 -9.38093e+04 Temperature Pressure (bar) Constr. rmsd 2.95141e+02 2.45832e+01 1.99936e-04 DD step 2659999 load imb.: force 9.2% Step Time Lambda 2660000 53200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94692e+03 1.20628e+04 3.36120e+01 8.08273e+01 -8.98295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43824e+04 -1.51630e+04 -1.24251e+05 3.11712e+04 -9.30796e+04 Temperature Pressure (bar) Constr. rmsd 3.01682e+02 6.28934e+01 1.93670e-04 DD step 2664999 load imb.: force 8.2% Step Time Lambda 2665000 53300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12026e+03 1.18287e+04 3.31612e+01 7.27422e+01 -9.03637e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37340e+04 -1.50694e+04 -1.24112e+05 3.10321e+04 -9.30802e+04 Temperature Pressure (bar) Constr. rmsd 3.00336e+02 -1.37201e+01 1.93529e-04 DD step 2669999 load imb.: force 9.9% Step Time Lambda 2670000 53400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03871e+03 1.21833e+04 1.24783e+01 7.13879e+01 -8.99882e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48821e+04 -1.53143e+04 -1.24879e+05 3.13851e+04 -9.34936e+04 Temperature Pressure (bar) Constr. rmsd 3.03752e+02 3.80589e+01 2.16019e-04 DD step 2674999 load imb.: force 11.8% Step Time Lambda 2675000 53500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98846e+03 1.20527e+04 2.34361e+01 6.18363e+01 -9.04709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41963e+04 -1.49743e+04 -1.24515e+05 3.08299e+04 -9.36850e+04 Temperature Pressure (bar) Constr. rmsd 2.98380e+02 4.33015e+01 2.12252e-04 DD step 2679999 load imb.: force 9.2% Step Time Lambda 2680000 53600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89868e+03 1.18102e+04 1.84378e+01 4.64132e+01 -9.00139e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40888e+04 -1.50530e+04 -1.24382e+05 3.10528e+04 -9.33291e+04 Temperature Pressure (bar) Constr. rmsd 3.00537e+02 -3.23368e+01 1.90905e-04 DD step 2684999 load imb.: force 10.3% Step Time Lambda 2685000 53700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95578e+03 1.20719e+04 1.48792e+01 5.75795e+01 -8.96918e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42639e+04 -1.51016e+04 -1.23957e+05 3.13017e+04 -9.26553e+04 Temperature Pressure (bar) Constr. rmsd 3.02946e+02 2.32710e+01 1.93421e-04 DD step 2689999 load imb.: force 9.6% Step Time Lambda 2690000 53800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01254e+03 1.19435e+04 1.47255e+01 6.89303e+01 -8.98947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38895e+04 -1.50732e+04 -1.23818e+05 3.06561e+04 -9.31617e+04 Temperature Pressure (bar) Constr. rmsd 2.96697e+02 -4.12146e+01 1.84407e-04 DD step 2694999 load imb.: force 9.1% Step Time Lambda 2695000 53900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86056e+03 1.20411e+04 1.71454e+01 5.84557e+01 -9.01097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40481e+04 -1.51658e+04 -1.24346e+05 3.04932e+04 -9.38531e+04 Temperature Pressure (bar) Constr. rmsd 2.95121e+02 -1.01610e+02 1.90081e-04 DD step 2699999 load imb.: force 8.9% Step Time Lambda 2700000 54000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10073e+03 1.20316e+04 3.77522e+01 3.56128e+01 -9.02121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45368e+04 -1.51233e+04 -1.24667e+05 3.13120e+04 -9.33545e+04 Temperature Pressure (bar) Constr. rmsd 3.03046e+02 -3.40771e+01 2.07164e-04 DD step 2704999 load imb.: force 8.6% Step Time Lambda 2705000 54100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86342e+03 1.19559e+04 1.45796e+01 7.14282e+01 -9.02800e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38626e+04 -1.50412e+04 -1.24278e+05 3.13581e+04 -9.29204e+04 Temperature Pressure (bar) Constr. rmsd 3.03492e+02 -3.51696e+01 2.02175e-04 Writing checkpoint, step 2706430 at Thu Mar 5 01:00:54 2015 DD step 2709999 load imb.: force 9.4% Step Time Lambda 2710000 54200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23871e+03 1.23370e+04 1.99862e+01 7.98216e+01 -8.97088e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51749e+04 -1.52811e+04 -1.24489e+05 3.08357e+04 -9.36536e+04 Temperature Pressure (bar) Constr. rmsd 2.98435e+02 -2.46079e+00 1.98658e-04 DD step 2714999 load imb.: force 8.8% Step Time Lambda 2715000 54300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05612e+03 1.20323e+04 3.23043e+01 7.92911e+01 -9.01299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41827e+04 -1.51022e+04 -1.24215e+05 3.13712e+04 -9.28436e+04 Temperature Pressure (bar) Constr. rmsd 3.03618e+02 4.83918e+01 2.10462e-04 DD step 2719999 load imb.: force 10.0% Step Time Lambda 2720000 54400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88224e+03 1.20744e+04 2.09804e+01 6.14146e+01 -8.98443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45358e+04 -1.51233e+04 -1.24464e+05 3.07703e+04 -9.36941e+04 Temperature Pressure (bar) Constr. rmsd 2.97803e+02 5.55213e+01 2.01749e-04 DD step 2724999 load imb.: force 8.9% Step Time Lambda 2725000 54500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06603e+03 1.20091e+04 8.50256e+00 6.99584e+01 -9.02105e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41020e+04 -1.50606e+04 -1.24219e+05 3.09508e+04 -9.32686e+04 Temperature Pressure (bar) Constr. rmsd 2.99550e+02 -3.90664e+01 1.91610e-04 DD step 2729999 load imb.: force 9.4% Step Time Lambda 2730000 54600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03537e+03 1.21406e+04 1.01225e+01 7.50375e+01 -9.05967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43551e+04 -1.50276e+04 -1.24718e+05 3.10136e+04 -9.37046e+04 Temperature Pressure (bar) Constr. rmsd 3.00158e+02 -5.88873e+01 1.97046e-04 DD step 2734999 load imb.: force 11.4% Step Time Lambda 2735000 54700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13153e+03 1.21638e+04 2.19418e+01 5.60672e+01 -9.01564e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44721e+04 -1.52332e+04 -1.24488e+05 3.15259e+04 -9.29624e+04 Temperature Pressure (bar) Constr. rmsd 3.05116e+02 -3.74625e+01 1.96966e-04 DD step 2739999 load imb.: force 9.4% Step Time Lambda 2740000 54800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05617e+03 1.22230e+04 8.40449e+00 7.59317e+01 -9.04717e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45057e+04 -1.52102e+04 -1.24824e+05 3.12738e+04 -9.35501e+04 Temperature Pressure (bar) Constr. rmsd 3.02676e+02 2.01681e+01 1.95532e-04 DD step 2744999 load imb.: force 10.2% Step Time Lambda 2745000 54900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05169e+03 1.21290e+04 1.12335e+01 5.98844e+01 -9.07291e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45380e+04 -1.51466e+04 -1.25162e+05 3.11643e+04 -9.39976e+04 Temperature Pressure (bar) Constr. rmsd 3.01616e+02 -8.00873e+01 2.13020e-04 DD step 2749999 load imb.: force 9.6% Step Time Lambda 2750000 55000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22982e+03 1.18590e+04 1.66151e+01 7.57722e+01 -8.98916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42450e+04 -1.51408e+04 -1.24096e+05 3.10622e+04 -9.30340e+04 Temperature Pressure (bar) Constr. rmsd 3.00628e+02 4.12629e+01 1.92316e-04 DD step 2754999 load imb.: force 9.7% Step Time Lambda 2755000 55100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04702e+03 1.19242e+04 2.05351e+01 8.07338e+01 -9.05899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42755e+04 -1.49921e+04 -1.24785e+05 3.12910e+04 -9.34941e+04 Temperature Pressure (bar) Constr. rmsd 3.02842e+02 9.08043e+01 1.97407e-04 DD step 2759999 load imb.: force 10.0% Step Time Lambda 2760000 55200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98071e+03 1.20731e+04 2.05485e+01 3.80691e+01 -9.04280e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45043e+04 -1.51287e+04 -1.24948e+05 3.07408e+04 -9.42077e+04 Temperature Pressure (bar) Constr. rmsd 2.97517e+02 -5.82294e+00 1.94520e-04 DD step 2764999 load imb.: force 9.5% Step Time Lambda 2765000 55300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92333e+03 1.19933e+04 1.40804e+01 4.79231e+01 -9.00737e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35707e+04 -1.51921e+04 -1.23858e+05 3.07805e+04 -9.30774e+04 Temperature Pressure (bar) Constr. rmsd 2.97902e+02 1.05252e+01 1.98929e-04 DD step 2769999 load imb.: force 9.0% Step Time Lambda 2770000 55400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97503e+03 1.20661e+04 5.23377e+00 7.13663e+01 -8.99687e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48396e+04 -1.52195e+04 -1.24910e+05 3.15650e+04 -9.33450e+04 Temperature Pressure (bar) Constr. rmsd 3.05494e+02 5.51998e+01 2.08192e-04 DD step 2774999 load imb.: force 10.5% Step Time Lambda 2775000 55500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91490e+03 1.18800e+04 2.31153e+01 6.29824e+01 -8.99789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43371e+04 -1.49843e+04 -1.24419e+05 3.08999e+04 -9.35195e+04 Temperature Pressure (bar) Constr. rmsd 2.99057e+02 4.72756e+01 1.90566e-04 Writing checkpoint, step 2779745 at Thu Mar 5 01:15:54 2015 DD step 2779999 load imb.: force 8.8% Step Time Lambda 2780000 55600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08714e+03 1.19941e+04 1.83721e+01 5.73547e+01 -9.00396e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46630e+04 -1.51246e+04 -1.24670e+05 3.11081e+04 -9.35621e+04 Temperature Pressure (bar) Constr. rmsd 3.01072e+02 1.16111e+02 1.87196e-04 DD step 2784999 load imb.: force 8.9% Step Time Lambda 2785000 55700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09899e+03 1.18969e+04 1.31115e+01 6.36231e+01 -9.01764e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38995e+04 -1.50240e+04 -1.24027e+05 3.10102e+04 -9.30170e+04 Temperature Pressure (bar) Constr. rmsd 3.00124e+02 -8.57622e+01 1.95980e-04 DD step 2789999 load imb.: force 9.7% Step Time Lambda 2790000 55800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13290e+03 1.22055e+04 4.12625e+01 6.79909e+01 -9.00916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48220e+04 -1.51894e+04 -1.24655e+05 3.12542e+04 -9.34011e+04 Temperature Pressure (bar) Constr. rmsd 3.02486e+02 -2.69739e+01 1.97910e-04 DD step 2794999 load imb.: force 9.8% Step Time Lambda 2795000 55900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93800e+03 1.20491e+04 1.07793e+01 4.90045e+01 -8.98978e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45779e+04 -1.51932e+04 -1.24622e+05 3.11708e+04 -9.34512e+04 Temperature Pressure (bar) Constr. rmsd 3.01679e+02 -2.36574e+01 1.94713e-04 DD step 2799999 load imb.: force 10.4% Step Time Lambda 2800000 56000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88290e+03 1.19533e+04 1.39361e+01 5.10405e+01 -8.96053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44088e+04 -1.50983e+04 -1.24211e+05 3.12967e+04 -9.29145e+04 Temperature Pressure (bar) Constr. rmsd 3.02897e+02 4.56893e+01 2.08981e-04 DD step 2804999 load imb.: force 9.5% Step Time Lambda 2805000 56100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18304e+03 1.19598e+04 8.55714e+00 4.95612e+01 -8.98692e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43561e+04 -1.50469e+04 -1.24071e+05 3.07783e+04 -9.32929e+04 Temperature Pressure (bar) Constr. rmsd 2.97880e+02 1.10653e+02 1.96709e-04 DD step 2809999 load imb.: force 9.9% Step Time Lambda 2810000 56200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94565e+03 1.20162e+04 1.20408e+01 7.51408e+01 -9.01452e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41549e+04 -1.50973e+04 -1.24348e+05 3.10921e+04 -9.32562e+04 Temperature Pressure (bar) Constr. rmsd 3.00918e+02 -6.02577e+01 1.99744e-04 DD step 2814999 load imb.: force 10.6% Step Time Lambda 2815000 56300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07012e+03 1.21784e+04 8.95211e+00 4.22871e+01 -8.97438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50876e+04 -1.53045e+04 -1.24836e+05 3.10200e+04 -9.38161e+04 Temperature Pressure (bar) Constr. rmsd 3.00220e+02 3.71867e+01 2.03884e-04 DD step 2819999 load imb.: force 10.0% Step Time Lambda 2820000 56400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05454e+03 1.18070e+04 2.00472e+01 6.30960e+01 -8.99647e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36204e+04 -1.49944e+04 -1.23635e+05 3.06209e+04 -9.30140e+04 Temperature Pressure (bar) Constr. rmsd 2.96356e+02 -1.03731e+01 1.90365e-04 DD step 2824999 load imb.: force 9.4% Step Time Lambda 2825000 56500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95113e+03 1.20463e+04 2.07433e+01 5.11008e+01 -8.98111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46874e+04 -1.50628e+04 -1.24492e+05 3.08332e+04 -9.36588e+04 Temperature Pressure (bar) Constr. rmsd 2.98411e+02 4.65569e+01 1.86232e-04 DD step 2829999 load imb.: force 9.3% Step Time Lambda 2830000 56600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04101e+03 1.21440e+04 1.68517e+01 4.60164e+01 -8.98292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43423e+04 -1.52454e+04 -1.24169e+05 3.11473e+04 -9.30217e+04 Temperature Pressure (bar) Constr. rmsd 3.01452e+02 -1.08681e+02 1.95526e-04 DD step 2834999 load imb.: force 10.2% Step Time Lambda 2835000 56700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09573e+03 1.19737e+04 1.61331e+01 5.86151e+01 -8.97077e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41807e+04 -1.50408e+04 -1.23785e+05 3.13728e+04 -9.24124e+04 Temperature Pressure (bar) Constr. rmsd 3.03634e+02 -5.60769e+01 1.99386e-04 DD step 2839999 load imb.: force 10.1% Step Time Lambda 2840000 56800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85260e+03 1.20833e+04 1.57733e+01 7.34018e+01 -9.02792e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43123e+04 -1.51407e+04 -1.24707e+05 3.10398e+04 -9.36672e+04 Temperature Pressure (bar) Constr. rmsd 3.00411e+02 3.53355e+01 1.97804e-04 DD step 2844999 load imb.: force 11.4% Step Time Lambda 2845000 56900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15490e+03 1.22154e+04 1.91490e+01 5.62327e+01 -9.02075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40414e+04 -1.52231e+04 -1.24026e+05 3.11477e+04 -9.28786e+04 Temperature Pressure (bar) Constr. rmsd 3.01455e+02 1.85948e+00 2.07585e-04 DD step 2849999 load imb.: force 9.1% Step Time Lambda 2850000 57000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00083e+03 1.21579e+04 7.49697e+00 4.99216e+01 -8.98971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46191e+04 -1.51971e+04 -1.24497e+05 3.07888e+04 -9.37084e+04 Temperature Pressure (bar) Constr. rmsd 2.97982e+02 2.80227e+01 1.85007e-04 DD step 2854999 load imb.: force 10.9% Step Time Lambda 2855000 57100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14975e+03 1.20203e+04 1.99625e+01 3.05111e+01 -9.01729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41865e+04 -1.51298e+04 -1.24269e+05 3.07328e+04 -9.35359e+04 Temperature Pressure (bar) Constr. rmsd 2.97440e+02 1.67281e+01 1.84152e-04 Writing checkpoint, step 2855875 at Thu Mar 5 01:30:54 2015 DD step 2859999 load imb.: force 10.6% Step Time Lambda 2860000 57200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04026e+03 1.21048e+04 1.59170e+01 5.12941e+01 -9.00388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50111e+04 -1.52124e+04 -1.25050e+05 3.10364e+04 -9.40136e+04 Temperature Pressure (bar) Constr. rmsd 3.00378e+02 -1.63364e+01 2.11965e-04 DD step 2864999 load imb.: force 11.6% Step Time Lambda 2865000 57300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13782e+03 1.19418e+04 2.69021e+01 5.97369e+01 -8.98966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44102e+04 -1.51127e+04 -1.24253e+05 3.14360e+04 -9.28173e+04 Temperature Pressure (bar) Constr. rmsd 3.04246e+02 8.40292e+01 1.96288e-04 DD step 2869999 load imb.: force 9.9% Step Time Lambda 2870000 57400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21101e+03 1.21666e+04 1.35381e+01 7.29303e+01 -9.03453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46072e+04 -1.51741e+04 -1.24663e+05 3.06593e+04 -9.40032e+04 Temperature Pressure (bar) Constr. rmsd 2.96728e+02 -5.57577e+01 1.82768e-04 DD step 2874999 load imb.: force 11.0% Step Time Lambda 2875000 57500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09438e+03 1.21255e+04 3.72459e+01 5.85392e+01 -8.97987e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44702e+04 -1.50648e+04 -1.24018e+05 3.10907e+04 -9.29273e+04 Temperature Pressure (bar) Constr. rmsd 3.00904e+02 7.41300e+01 1.97548e-04 DD step 2879999 load imb.: force 11.3% Step Time Lambda 2880000 57600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31408e+03 1.21994e+04 1.08446e+01 4.59605e+01 -8.99938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47912e+04 -1.53007e+04 -1.24515e+05 3.11891e+04 -9.33263e+04 Temperature Pressure (bar) Constr. rmsd 3.01856e+02 1.23175e+02 2.02823e-04 DD step 2884999 load imb.: force 11.0% Step Time Lambda 2885000 57700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98683e+03 1.21725e+04 2.06099e+01 3.53037e+01 -8.98942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48048e+04 -1.53456e+04 -1.24829e+05 3.10840e+04 -9.37454e+04 Temperature Pressure (bar) Constr. rmsd 3.00838e+02 1.09432e+02 2.01318e-04 DD step 2889999 load imb.: force 11.2% Step Time Lambda 2890000 57800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15948e+03 1.19202e+04 1.24829e+01 6.53247e+01 -9.07594e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38132e+04 -1.51130e+04 -1.24528e+05 3.08313e+04 -9.36969e+04 Temperature Pressure (bar) Constr. rmsd 2.98393e+02 1.01382e+01 1.91015e-04 DD step 2894999 load imb.: force 10.6% Step Time Lambda 2895000 57900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97432e+03 1.19689e+04 1.06673e+01 5.30569e+01 -8.99834e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39340e+04 -1.49283e+04 -1.23839e+05 3.10204e+04 -9.28182e+04 Temperature Pressure (bar) Constr. rmsd 3.00224e+02 -6.35724e+01 1.96046e-04 DD step 2899999 load imb.: force 11.2% Step Time Lambda 2900000 58000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10258e+03 1.21205e+04 2.05681e+01 7.19124e+01 -9.01367e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49153e+04 -1.53096e+04 -1.25046e+05 3.07142e+04 -9.43319e+04 Temperature Pressure (bar) Constr. rmsd 2.97259e+02 2.82199e+01 1.89186e-04 DD step 2904999 load imb.: force 11.3% Step Time Lambda 2905000 58100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98099e+03 1.19773e+04 2.57451e+01 4.28897e+01 -8.99927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46689e+04 -1.50316e+04 -1.24666e+05 3.05398e+04 -9.41265e+04 Temperature Pressure (bar) Constr. rmsd 2.95572e+02 9.58631e+01 1.86542e-04 DD step 2909999 load imb.: force 12.2% Step Time Lambda 2910000 58200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26707e+03 1.19930e+04 1.52962e+01 6.61591e+01 -9.04766e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49653e+04 -1.51107e+04 -1.25211e+05 3.10131e+04 -9.41979e+04 Temperature Pressure (bar) Constr. rmsd 3.00153e+02 -3.87848e+00 2.23512e-04 DD step 2914999 load imb.: force 10.9% Step Time Lambda 2915000 58300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12374e+03 1.20042e+04 8.81757e+00 7.00895e+01 -9.03045e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44235e+04 -1.51332e+04 -1.24654e+05 3.13049e+04 -9.33495e+04 Temperature Pressure (bar) Constr. rmsd 3.02977e+02 3.93988e+01 1.96368e-04 DD step 2919999 load imb.: force 10.3% Step Time Lambda 2920000 58400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05182e+03 1.19399e+04 1.33864e+01 7.84402e+01 -9.08039e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50618e+04 -1.50915e+04 -1.25874e+05 3.16085e+04 -9.42651e+04 Temperature Pressure (bar) Constr. rmsd 3.05915e+02 3.12843e+01 1.92581e-04 DD step 2924999 load imb.: force 13.6% Step Time Lambda 2925000 58500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02642e+03 1.21002e+04 7.57473e+00 6.12476e+01 -9.03330e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42390e+04 -1.51674e+04 -1.24544e+05 3.07399e+04 -9.38041e+04 Temperature Pressure (bar) Constr. rmsd 2.97508e+02 4.90460e+01 1.92297e-04 DD step 2929999 load imb.: force 11.7% Step Time Lambda 2930000 58600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19058e+03 1.21429e+04 1.68407e+01 5.23411e+01 -8.99300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46855e+04 -1.52399e+04 -1.24453e+05 3.08513e+04 -9.36014e+04 Temperature Pressure (bar) Constr. rmsd 2.98586e+02 -1.02791e+02 1.99302e-04 DD step 2934999 load imb.: force 11.1% Step Time Lambda 2935000 58700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00668e+03 1.20149e+04 1.90285e+01 5.41056e+01 -8.99898e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44822e+04 -1.50951e+04 -1.24472e+05 3.06785e+04 -9.37939e+04 Temperature Pressure (bar) Constr. rmsd 2.96915e+02 8.65001e+01 1.92368e-04 Writing checkpoint, step 2938130 at Thu Mar 5 01:45:54 2015 DD step 2939999 load imb.: force 9.1% Step Time Lambda 2940000 58800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00548e+03 1.20707e+04 2.16914e+01 3.54758e+01 -8.99213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48608e+04 -1.52617e+04 -1.24910e+05 3.11262e+04 -9.37841e+04 Temperature Pressure (bar) Constr. rmsd 3.01248e+02 3.85211e+01 1.95456e-04 DD step 2944999 load imb.: force 8.9% Step Time Lambda 2945000 58900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06787e+03 1.21245e+04 2.29470e+01 6.77918e+01 -8.99643e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51307e+04 -1.53444e+04 -1.25156e+05 3.09197e+04 -9.42365e+04 Temperature Pressure (bar) Constr. rmsd 2.99249e+02 2.27362e+01 1.87314e-04 DD step 2949999 load imb.: force 9.0% Step Time Lambda 2950000 59000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18997e+03 1.19067e+04 2.16164e+01 5.00293e+01 -9.01125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39343e+04 -1.50572e+04 -1.23936e+05 3.11591e+04 -9.27765e+04 Temperature Pressure (bar) Constr. rmsd 3.01566e+02 -5.52646e+01 2.02456e-04 DD step 2954999 load imb.: force 10.0% Step Time Lambda 2955000 59100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17980e+03 1.20374e+04 2.42875e+01 6.30776e+01 -8.97206e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38956e+04 -1.50996e+04 -1.23411e+05 3.14930e+04 -9.19183e+04 Temperature Pressure (bar) Constr. rmsd 3.04797e+02 -4.62286e+01 2.01515e-04 DD step 2959999 load imb.: force 11.8% Step Time Lambda 2960000 59200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14945e+03 1.20030e+04 1.59369e+01 6.66284e+01 -8.98641e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43805e+04 -1.52455e+04 -1.24255e+05 3.07462e+04 -9.35089e+04 Temperature Pressure (bar) Constr. rmsd 2.97570e+02 9.90730e+00 1.89467e-04 DD step 2964999 load imb.: force 11.0% Step Time Lambda 2965000 59300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03200e+03 1.19606e+04 1.41552e+01 5.30477e+01 -8.99207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44010e+04 -1.50140e+04 -1.24276e+05 3.12745e+04 -9.30013e+04 Temperature Pressure (bar) Constr. rmsd 3.02683e+02 1.42359e+01 1.96537e-04 DD step 2969999 load imb.: force 9.5% Step Time Lambda 2970000 59400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01288e+03 1.20435e+04 2.53572e+01 5.83003e+01 -9.03550e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49557e+04 -1.52488e+04 -1.25419e+05 3.12590e+04 -9.41604e+04 Temperature Pressure (bar) Constr. rmsd 3.02532e+02 -1.88789e+01 2.09730e-04 DD step 2974999 load imb.: force 9.4% Step Time Lambda 2975000 59500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22152e+03 1.22515e+04 1.82134e+01 5.48038e+01 -8.99240e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45955e+04 -1.51823e+04 -1.24156e+05 3.11971e+04 -9.29586e+04 Temperature Pressure (bar) Constr. rmsd 3.01934e+02 2.13676e+01 1.98794e-04 DD step 2979999 load imb.: force 10.0% Step Time Lambda 2980000 59600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17227e+03 1.23730e+04 2.74233e+01 5.44331e+01 -8.97227e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51019e+04 -1.53367e+04 -1.24534e+05 3.09722e+04 -9.35619e+04 Temperature Pressure (bar) Constr. rmsd 2.99757e+02 -4.93318e+00 2.04620e-04 DD step 2984999 load imb.: force 10.7% Step Time Lambda 2985000 59700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00453e+03 1.19157e+04 2.77373e+01 6.48563e+01 -8.98018e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43014e+04 -1.50851e+04 -1.24175e+05 3.09233e+04 -9.32521e+04 Temperature Pressure (bar) Constr. rmsd 2.99284e+02 5.50097e+01 1.92610e-04 DD step 2989999 load imb.: force 11.6% Step Time Lambda 2990000 59800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06616e+03 1.19663e+04 1.91794e+01 5.33755e+01 -9.02215e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44222e+04 -1.51306e+04 -1.24669e+05 3.10321e+04 -9.36372e+04 Temperature Pressure (bar) Constr. rmsd 3.00336e+02 7.74716e+01 1.87201e-04 DD step 2994999 load imb.: force 8.7% Step Time Lambda 2995000 59900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87475e+03 1.21038e+04 1.42832e+01 8.80381e+01 -8.99846e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39901e+04 -1.50166e+04 -1.23910e+05 3.08921e+04 -9.30182e+04 Temperature Pressure (bar) Constr. rmsd 2.98982e+02 -2.76932e+01 1.93953e-04 DD step 2999999 load imb.: force 9.5% Step Time Lambda 3000000 60000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03947e+03 1.18578e+04 1.28702e+01 4.75797e+01 -9.06283e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34684e+04 -1.49747e+04 -1.24114e+05 3.11235e+04 -9.29902e+04 Temperature Pressure (bar) Constr. rmsd 3.01221e+02 -2.54587e+01 1.91876e-04 DD step 3004999 load imb.: force 9.8% Step Time Lambda 3005000 60100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10944e+03 1.19887e+04 1.83716e+01 6.80348e+01 -9.04277e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43333e+04 -1.50627e+04 -1.24639e+05 3.06711e+04 -9.39680e+04 Temperature Pressure (bar) Constr. rmsd 2.96843e+02 1.11496e+01 1.90424e-04 DD step 3009999 load imb.: force 9.4% Step Time Lambda 3010000 60200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24508e+03 1.22504e+04 1.07542e+01 5.88097e+01 -8.99630e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44294e+04 -1.53132e+04 -1.24141e+05 3.06634e+04 -9.34771e+04 Temperature Pressure (bar) Constr. rmsd 2.96768e+02 2.96881e+01 1.95875e-04 Writing checkpoint, step 3013180 at Thu Mar 5 02:00:54 2015 DD step 3014999 load imb.: force 10.1% Step Time Lambda 3015000 60300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08461e+03 1.19057e+04 7.71100e+00 6.57598e+01 -8.95627e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44052e+04 -1.51145e+04 -1.24019e+05 3.14264e+04 -9.25922e+04 Temperature Pressure (bar) Constr. rmsd 3.04153e+02 4.98656e+01 2.13299e-04 DD step 3019999 load imb.: force 9.8% Step Time Lambda 3020000 60400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07277e+03 1.20339e+04 2.13696e+01 7.35328e+01 -9.00830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39555e+04 -1.51597e+04 -1.23997e+05 3.12171e+04 -9.27795e+04 Temperature Pressure (bar) Constr. rmsd 3.02127e+02 -2.07249e+01 2.00867e-04 DD step 3024999 load imb.: force 11.8% Step Time Lambda 3025000 60500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04957e+03 1.20452e+04 1.48819e+01 4.75190e+01 -9.00196e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46626e+04 -1.51797e+04 -1.24705e+05 3.04386e+04 -9.42661e+04 Temperature Pressure (bar) Constr. rmsd 2.94592e+02 -1.96335e+01 1.82475e-04 DD step 3029999 load imb.: force 12.6% Step Time Lambda 3030000 60600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28844e+03 1.19301e+04 1.58974e+01 5.53089e+01 -9.05688e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39980e+04 -1.51555e+04 -1.24433e+05 3.11972e+04 -9.32354e+04 Temperature Pressure (bar) Constr. rmsd 3.01934e+02 -1.18623e+01 1.88582e-04 DD step 3034999 load imb.: force 11.7% Step Time Lambda 3035000 60700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25529e+03 1.20853e+04 8.82246e+00 3.24078e+01 -9.03454e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43223e+04 -1.52885e+04 -1.24574e+05 3.07925e+04 -9.37819e+04 Temperature Pressure (bar) Constr. rmsd 2.98017e+02 -8.70535e+01 1.95946e-04 DD step 3039999 load imb.: force 12.1% Step Time Lambda 3040000 60800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92164e+03 1.21995e+04 2.43742e+01 6.78056e+01 -8.98441e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52533e+04 -1.51740e+04 -1.25058e+05 3.14966e+04 -9.35615e+04 Temperature Pressure (bar) Constr. rmsd 3.04832e+02 -2.65390e+01 2.02474e-04 DD step 3044999 load imb.: force 10.2% Step Time Lambda 3045000 60900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08886e+03 1.21084e+04 1.10966e+01 6.16930e+01 -9.04511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40022e+04 -1.51679e+04 -1.24351e+05 3.12078e+04 -9.31435e+04 Temperature Pressure (bar) Constr. rmsd 3.02037e+02 -5.67878e+01 2.02919e-04 DD step 3049999 load imb.: force 9.5% Step Time Lambda 3050000 61000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26468e+03 1.20793e+04 2.12954e+01 5.60949e+01 -9.07147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39697e+04 -1.53146e+04 -1.24578e+05 3.12020e+04 -9.33757e+04 Temperature Pressure (bar) Constr. rmsd 3.01981e+02 4.66728e+01 1.93476e-04 DD step 3054999 load imb.: force 9.8% Step Time Lambda 3055000 61100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03036e+03 1.21649e+04 1.94164e+01 5.95281e+01 -9.01929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45867e+04 -1.51902e+04 -1.24696e+05 3.11869e+04 -9.35087e+04 Temperature Pressure (bar) Constr. rmsd 3.01835e+02 -1.17833e+02 2.08582e-04 DD step 3059999 load imb.: force 12.0% Step Time Lambda 3060000 61200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01954e+03 1.17926e+04 1.01696e+01 6.00099e+01 -9.01207e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37689e+04 -1.50546e+04 -1.24062e+05 3.09939e+04 -9.30679e+04 Temperature Pressure (bar) Constr. rmsd 2.99967e+02 -6.79049e+01 1.94435e-04 DD step 3064999 load imb.: force 12.8% Step Time Lambda 3065000 61300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27448e+03 1.18913e+04 1.80373e+01 6.08823e+01 -8.96305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42468e+04 -1.52072e+04 -1.23840e+05 3.07201e+04 -9.31197e+04 Temperature Pressure (bar) Constr. rmsd 2.97317e+02 1.67621e+01 1.97523e-04 DD step 3069999 load imb.: force 12.5% Step Time Lambda 3070000 61400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04773e+03 1.21424e+04 2.37463e+01 7.84992e+01 -9.00305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47329e+04 -1.53978e+04 -1.24869e+05 3.12863e+04 -9.35825e+04 Temperature Pressure (bar) Constr. rmsd 3.02797e+02 -2.61523e+01 1.96563e-04 DD step 3074999 load imb.: force 10.3% Step Time Lambda 3075000 61500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11964e+03 1.18808e+04 2.07947e+01 7.49175e+01 -8.96799e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39452e+04 -1.50520e+04 -1.23581e+05 3.16541e+04 -9.19269e+04 Temperature Pressure (bar) Constr. rmsd 3.06356e+02 1.79808e+01 2.08644e-04 DD step 3079999 load imb.: force 9.4% Step Time Lambda 3080000 61600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93659e+03 1.22255e+04 2.56949e+01 6.96435e+01 -9.03624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40668e+04 -1.51969e+04 -1.24369e+05 3.11184e+04 -9.32503e+04 Temperature Pressure (bar) Constr. rmsd 3.01171e+02 -1.05133e+02 2.00339e-04 DD step 3084999 load imb.: force 11.0% Step Time Lambda 3085000 61700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21428e+03 1.20220e+04 1.47854e+01 6.92957e+01 -8.98742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49598e+04 -1.51932e+04 -1.24707e+05 3.09142e+04 -9.37926e+04 Temperature Pressure (bar) Constr. rmsd 2.99196e+02 1.33777e+01 1.98425e-04 Writing checkpoint, step 3086560 at Thu Mar 5 02:15:54 2015 DD step 3089999 load imb.: force 11.1% Step Time Lambda 3090000 61800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16898e+03 1.20300e+04 1.18147e+01 4.96390e+01 -9.00520e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40126e+04 -1.51406e+04 -1.23945e+05 3.08441e+04 -9.31005e+04 Temperature Pressure (bar) Constr. rmsd 2.98518e+02 -1.13453e+02 1.92273e-04 DD step 3094999 load imb.: force 9.8% Step Time Lambda 3095000 61900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98020e+03 1.22354e+04 1.61434e+01 5.58027e+01 -8.97804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51009e+04 -1.52217e+04 -1.24815e+05 3.09462e+04 -9.38692e+04 Temperature Pressure (bar) Constr. rmsd 2.99505e+02 -1.09346e+01 2.10006e-04 DD step 3099999 load imb.: force 11.8% Step Time Lambda 3100000 62000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21042e+03 1.19954e+04 1.53842e+01 3.62628e+01 -8.97248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47660e+04 -1.51621e+04 -1.24395e+05 3.05868e+04 -9.38087e+04 Temperature Pressure (bar) Constr. rmsd 2.96027e+02 1.06986e+02 2.00156e-04 DD step 3104999 load imb.: force 9.7% Step Time Lambda 3105000 62100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95452e+03 1.19133e+04 2.14836e+01 4.01593e+01 -9.01411e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43616e+04 -1.50759e+04 -1.24649e+05 3.09009e+04 -9.37483e+04 Temperature Pressure (bar) Constr. rmsd 2.99067e+02 -3.33026e+01 1.96904e-04 DD step 3109999 load imb.: force 8.6% Step Time Lambda 3110000 62200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98528e+03 1.21823e+04 1.57361e+01 6.45358e+01 -9.02191e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43709e+04 -1.50913e+04 -1.24433e+05 3.15690e+04 -9.28644e+04 Temperature Pressure (bar) Constr. rmsd 3.05533e+02 3.64490e+00 1.98462e-04 DD step 3114999 load imb.: force 10.3% Step Time Lambda 3115000 62300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01801e+03 1.18442e+04 1.74120e+01 7.76309e+01 -8.98725e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35148e+04 -1.50126e+04 -1.23443e+05 3.11573e+04 -9.22853e+04 Temperature Pressure (bar) Constr. rmsd 3.01548e+02 3.62390e+01 1.92779e-04 DD step 3119999 load imb.: force 10.1% Step Time Lambda 3120000 62400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23699e+03 1.18218e+04 1.93292e+01 5.23246e+01 -9.06400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38872e+04 -1.50520e+04 -1.24449e+05 3.15161e+04 -9.29325e+04 Temperature Pressure (bar) Constr. rmsd 3.05021e+02 1.99721e+01 2.00676e-04 DD step 3124999 load imb.: force 10.2% Step Time Lambda 3125000 62500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98735e+03 1.21327e+04 2.03797e+01 5.25666e+01 -8.99241e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51467e+04 -1.52167e+04 -1.25095e+05 3.07011e+04 -9.43935e+04 Temperature Pressure (bar) Constr. rmsd 2.97133e+02 9.25611e-01 1.87872e-04 DD step 3129999 load imb.: force 9.3% Step Time Lambda 3130000 62600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18092e+03 1.19829e+04 1.13923e+01 9.16487e+01 -9.02501e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46508e+04 -1.52818e+04 -1.24916e+05 3.06467e+04 -9.42691e+04 Temperature Pressure (bar) Constr. rmsd 2.96606e+02 -3.93983e+01 1.89291e-04 DD step 3134999 load imb.: force 9.6% Step Time Lambda 3135000 62700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03000e+03 1.20277e+04 2.32990e+01 4.44909e+01 -8.99546e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39055e+04 -1.51118e+04 -1.23846e+05 3.11411e+04 -9.27054e+04 Temperature Pressure (bar) Constr. rmsd 3.01391e+02 6.91220e+00 1.99444e-04 DD step 3139999 load imb.: force 10.6% Step Time Lambda 3140000 62800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10419e+03 1.20508e+04 1.93484e+01 6.08684e+01 -9.00443e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44913e+04 -1.49982e+04 -1.24299e+05 3.11687e+04 -9.31300e+04 Temperature Pressure (bar) Constr. rmsd 3.01658e+02 3.24205e+01 1.91908e-04 DD step 3144999 load imb.: force 10.6% Step Time Lambda 3145000 62900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99588e+03 1.19247e+04 2.28659e+01 5.65726e+01 -9.05515e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46465e+04 -1.52028e+04 -1.25401e+05 3.14778e+04 -9.39230e+04 Temperature Pressure (bar) Constr. rmsd 3.04650e+02 7.62107e+01 2.00689e-04 DD step 3149999 load imb.: force 9.6% Step Time Lambda 3150000 63000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15344e+03 1.19524e+04 1.87086e+01 5.61570e+01 -9.00302e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40314e+04 -1.50016e+04 -1.23883e+05 3.10799e+04 -9.28027e+04 Temperature Pressure (bar) Constr. rmsd 3.00799e+02 1.52216e+01 2.02205e-04 DD step 3154999 load imb.: force 8.7% Step Time Lambda 3155000 63100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99625e+03 1.21976e+04 1.96037e+01 6.17016e+01 -8.98980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46688e+04 -1.51201e+04 -1.24412e+05 3.11685e+04 -9.32432e+04 Temperature Pressure (bar) Constr. rmsd 3.01657e+02 6.35253e+01 1.98776e-04 Writing checkpoint, step 3159360 at Thu Mar 5 02:30:54 2015 DD step 3159999 load imb.: force 9.2% Step Time Lambda 3160000 63200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18612e+03 1.21512e+04 1.46229e+01 4.89833e+01 -8.99474e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46824e+04 -1.52724e+04 -1.24501e+05 3.10691e+04 -9.34322e+04 Temperature Pressure (bar) Constr. rmsd 3.00695e+02 -5.11225e+01 1.99018e-04 DD step 3164999 load imb.: force 9.3% Step Time Lambda 3165000 63300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05779e+03 1.20627e+04 1.10725e+01 6.79034e+01 -8.96771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43054e+04 -1.51451e+04 -1.23928e+05 3.08902e+04 -9.30379e+04 Temperature Pressure (bar) Constr. rmsd 2.98963e+02 -5.77222e+01 1.95725e-04 DD step 3169999 load imb.: force 10.8% Step Time Lambda 3170000 63400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07185e+03 1.19722e+04 1.82398e+01 3.56850e+01 -9.00945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40113e+04 -1.50493e+04 -1.24057e+05 3.11379e+04 -9.29192e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 -1.41753e+01 2.06634e-04 DD step 3174999 load imb.: force 10.5% Step Time Lambda 3175000 63500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95095e+03 1.21006e+04 2.37439e+01 5.40741e+01 -9.00098e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37876e+04 -1.50332e+04 -1.23701e+05 3.03975e+04 -9.33037e+04 Temperature Pressure (bar) Constr. rmsd 2.94195e+02 -7.88859e+01 1.80312e-04 DD step 3179999 load imb.: force 8.5% Step Time Lambda 3180000 63600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90731e+03 1.17849e+04 1.51139e+01 8.04033e+01 -8.99710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34388e+04 -1.49518e+04 -1.23574e+05 3.14001e+04 -9.21738e+04 Temperature Pressure (bar) Constr. rmsd 3.03898e+02 2.95047e+00 1.95249e-04 DD step 3184999 load imb.: force 9.7% Step Time Lambda 3185000 63700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05524e+03 1.19608e+04 1.41797e+01 6.62255e+01 -8.92714e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41003e+04 -1.51707e+04 -1.23446e+05 3.10295e+04 -9.24164e+04 Temperature Pressure (bar) Constr. rmsd 3.00311e+02 -4.37678e+01 1.86748e-04 DD step 3189999 load imb.: force 9.5% Step Time Lambda 3190000 63800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89159e+03 1.18254e+04 1.42005e+01 5.73142e+01 -8.89614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41774e+04 -1.49818e+04 -1.23332e+05 3.15561e+04 -9.17759e+04 Temperature Pressure (bar) Constr. rmsd 3.05408e+02 -2.14721e+01 2.06708e-04 DD step 3194999 load imb.: force 9.7% Step Time Lambda 3195000 63900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07301e+03 1.21264e+04 1.18556e+01 6.98571e+01 -9.01457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43795e+04 -1.51218e+04 -1.24366e+05 3.11722e+04 -9.31937e+04 Temperature Pressure (bar) Constr. rmsd 3.01693e+02 -2.06740e+01 1.92709e-04 DD step 3199999 load imb.: force 9.1% Step Time Lambda 3200000 64000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04983e+03 1.20646e+04 1.00689e+01 6.59837e+01 -9.00522e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46391e+04 -1.52133e+04 -1.24714e+05 3.05382e+04 -9.41759e+04 Temperature Pressure (bar) Constr. rmsd 2.95557e+02 6.31828e+01 1.89844e-04 DD step 3204999 load imb.: force 10.1% Step Time Lambda 3205000 64100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09191e+03 1.20508e+04 3.33292e+01 4.98903e+01 -8.99436e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48131e+04 -1.51844e+04 -1.24715e+05 3.09115e+04 -9.38037e+04 Temperature Pressure (bar) Constr. rmsd 2.99169e+02 6.16572e+01 1.91317e-04 DD step 3209999 load imb.: force 10.1% Step Time Lambda 3210000 64200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12652e+03 1.19830e+04 1.21648e+01 5.50812e+01 -8.98534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47157e+04 -1.52768e+04 -1.24669e+05 3.06502e+04 -9.40190e+04 Temperature Pressure (bar) Constr. rmsd 2.96641e+02 1.02353e+02 1.87853e-04 DD step 3214999 load imb.: force 8.7% Step Time Lambda 3215000 64300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03110e+03 1.22518e+04 1.66588e+01 5.76918e+01 -8.97658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53662e+04 -1.52830e+04 -1.25058e+05 3.08821e+04 -9.41757e+04 Temperature Pressure (bar) Constr. rmsd 2.98885e+02 3.92108e+01 2.06220e-04 DD step 3219999 load imb.: force 9.7% Step Time Lambda 3220000 64400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06192e+03 1.22402e+04 2.12985e+01 7.17449e+01 -9.00642e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44243e+04 -1.52740e+04 -1.24367e+05 3.15063e+04 -9.28611e+04 Temperature Pressure (bar) Constr. rmsd 3.04926e+02 -1.19833e+01 1.97143e-04 DD step 3224999 load imb.: force 9.6% Step Time Lambda 3225000 64500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08731e+03 1.23063e+04 1.74766e+01 4.60211e+01 -8.97806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46844e+04 -1.53427e+04 -1.24351e+05 3.10810e+04 -9.32696e+04 Temperature Pressure (bar) Constr. rmsd 3.00810e+02 2.76025e+01 2.05411e-04 Writing checkpoint, step 3229690 at Thu Mar 5 02:45:54 2015 DD step 3229999 load imb.: force 10.8% Step Time Lambda 3230000 64600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12461e+03 1.18585e+04 9.36366e+00 6.14915e+01 -9.00141e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42140e+04 -1.52772e+04 -1.24451e+05 3.09251e+04 -9.35263e+04 Temperature Pressure (bar) Constr. rmsd 2.99301e+02 -4.09804e+01 1.90844e-04 DD step 3234999 load imb.: force 10.4% Step Time Lambda 3235000 64700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97085e+03 1.20501e+04 1.11071e+01 7.34659e+01 -9.05041e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48472e+04 -1.49961e+04 -1.25242e+05 3.10910e+04 -9.41509e+04 Temperature Pressure (bar) Constr. rmsd 3.00906e+02 7.82963e+00 2.02323e-04 DD step 3239999 load imb.: force 8.8% Step Time Lambda 3240000 64800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28061e+03 1.20095e+04 1.83925e+01 5.41057e+01 -8.97210e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48228e+04 -1.54500e+04 -1.24631e+05 3.09102e+04 -9.37209e+04 Temperature Pressure (bar) Constr. rmsd 2.99157e+02 -4.41944e+01 1.96016e-04 DD step 3244999 load imb.: force 9.5% Step Time Lambda 3245000 64900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83759e+03 1.17966e+04 1.14923e+01 5.00204e+01 -8.96400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42335e+04 -1.49520e+04 -1.24130e+05 3.11839e+04 -9.29458e+04 Temperature Pressure (bar) Constr. rmsd 3.01806e+02 4.43084e+01 2.00381e-04 DD step 3249999 load imb.: force 12.0% Step Time Lambda 3250000 65000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05524e+03 1.21253e+04 1.83136e+01 5.32678e+01 -9.00959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44022e+04 -1.50163e+04 -1.24262e+05 3.14950e+04 -9.27674e+04 Temperature Pressure (bar) Constr. rmsd 3.04816e+02 6.02439e-01 2.07439e-04 DD step 3254999 load imb.: force 10.1% Step Time Lambda 3255000 65100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92613e+03 1.19341e+04 1.34309e+01 6.06567e+01 -8.95132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44699e+04 -1.49517e+04 -1.24000e+05 3.09799e+04 -9.30206e+04 Temperature Pressure (bar) Constr. rmsd 2.99831e+02 2.13703e+01 1.92513e-04 DD step 3259999 load imb.: force 10.6% Step Time Lambda 3260000 65200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93214e+03 1.22208e+04 1.51616e+01 6.44651e+01 -8.97209e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42491e+04 -1.50485e+04 -1.23786e+05 3.11186e+04 -9.26673e+04 Temperature Pressure (bar) Constr. rmsd 3.01174e+02 9.56745e+01 1.82795e-04 DD step 3264999 load imb.: force 9.0% Step Time Lambda 3265000 65300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08885e+03 1.21680e+04 6.44892e+00 7.14011e+01 -9.05660e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50094e+04 -1.52026e+04 -1.25443e+05 3.08870e+04 -9.45563e+04 Temperature Pressure (bar) Constr. rmsd 2.98932e+02 1.33236e+01 1.92860e-04 DD step 3269999 load imb.: force 10.0% Step Time Lambda 3270000 65400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01811e+03 1.19065e+04 2.31398e+01 6.63810e+01 -8.97481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49081e+04 -1.51262e+04 -1.24768e+05 3.09859e+04 -9.37824e+04 Temperature Pressure (bar) Constr. rmsd 2.99889e+02 2.44256e+01 1.90549e-04 DD step 3274999 load imb.: force 9.4% Step Time Lambda 3275000 65500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03183e+03 1.20962e+04 1.68949e+01 5.18959e+01 -8.97561e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43193e+04 -1.50822e+04 -1.23961e+05 3.09963e+04 -9.29645e+04 Temperature Pressure (bar) Constr. rmsd 2.99990e+02 2.06349e+01 1.99042e-04 DD step 3279999 load imb.: force 11.4% Step Time Lambda 3280000 65600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17451e+03 1.22541e+04 2.07640e+01 6.69652e+01 -8.98505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54784e+04 -1.53614e+04 -1.25174e+05 3.09472e+04 -9.42268e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 1.93209e+01 1.94037e-04 DD step 3284999 load imb.: force 9.8% Step Time Lambda 3285000 65700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83173e+03 1.20410e+04 7.75538e+00 4.56940e+01 -9.00270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48529e+04 -1.51535e+04 -1.25107e+05 3.11064e+04 -9.40008e+04 Temperature Pressure (bar) Constr. rmsd 3.01056e+02 5.38781e-01 1.94701e-04 DD step 3289999 load imb.: force 9.4% Step Time Lambda 3290000 65800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14975e+03 1.20114e+04 1.15141e+01 6.43985e+01 -9.00486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39192e+04 -1.52910e+04 -1.24022e+05 3.11776e+04 -9.28441e+04 Temperature Pressure (bar) Constr. rmsd 3.01745e+02 -2.23315e+01 1.83245e-04 DD step 3294999 load imb.: force 9.6% Step Time Lambda 3295000 65900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00214e+03 1.20918e+04 2.38724e+01 6.76398e+01 -8.98103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44584e+04 -1.51483e+04 -1.24232e+05 3.12826e+04 -9.29490e+04 Temperature Pressure (bar) Constr. rmsd 3.02761e+02 3.38823e+01 2.05941e-04 DD step 3299999 load imb.: force 12.1% Step Time Lambda 3300000 66000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09104e+03 1.19746e+04 2.95701e+01 7.21096e+01 -8.98802e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44673e+04 -1.51477e+04 -1.24328e+05 3.09319e+04 -9.33960e+04 Temperature Pressure (bar) Constr. rmsd 2.99366e+02 -8.70380e+00 1.99865e-04 Writing checkpoint, step 3304220 at Thu Mar 5 03:00:54 2015 DD step 3304999 load imb.: force 9.5% Step Time Lambda 3305000 66100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00102e+03 1.21846e+04 9.02529e+00 5.31815e+01 -9.00355e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53798e+04 -1.52702e+04 -1.25438e+05 3.10420e+04 -9.43958e+04 Temperature Pressure (bar) Constr. rmsd 3.00433e+02 -3.32337e+00 2.02936e-04 DD step 3309999 load imb.: force 9.0% Step Time Lambda 3310000 66200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07959e+03 1.19486e+04 1.84442e+01 6.09949e+01 -9.01300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42803e+04 -1.51620e+04 -1.24465e+05 3.06735e+04 -9.37912e+04 Temperature Pressure (bar) Constr. rmsd 2.96866e+02 -3.81069e+01 1.92945e-04 DD step 3314999 load imb.: force 10.6% Step Time Lambda 3315000 66300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05076e+03 1.21055e+04 1.29545e+01 7.75904e+01 -8.98175e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48074e+04 -1.51213e+04 -1.24499e+05 3.14077e+04 -9.30917e+04 Temperature Pressure (bar) Constr. rmsd 3.03971e+02 3.25546e+01 1.99808e-04 DD step 3319999 load imb.: force 8.9% Step Time Lambda 3320000 66400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85588e+03 1.21016e+04 2.34936e+01 5.83260e+01 -9.02837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41393e+04 -1.50423e+04 -1.24426e+05 3.09953e+04 -9.34307e+04 Temperature Pressure (bar) Constr. rmsd 2.99980e+02 -2.11577e+01 1.89453e-04 DD step 3324999 load imb.: force 9.9% Step Time Lambda 3325000 66500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18460e+03 1.18669e+04 1.15364e+01 7.66938e+01 -8.98064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44911e+04 -1.52649e+04 -1.24423e+05 3.04159e+04 -9.40067e+04 Temperature Pressure (bar) Constr. rmsd 2.94373e+02 -3.63045e-01 1.81787e-04 DD step 3329999 load imb.: force 10.6% Step Time Lambda 3330000 66600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94047e+03 1.20673e+04 1.48159e+01 6.65866e+01 -8.97486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42017e+04 -1.50102e+04 -1.23871e+05 3.06499e+04 -9.32214e+04 Temperature Pressure (bar) Constr. rmsd 2.96638e+02 -9.56697e+00 1.89942e-04 DD step 3334999 load imb.: force 9.0% Step Time Lambda 3335000 66700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23948e+03 1.22507e+04 3.29845e+01 4.91820e+01 -8.98854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47512e+04 -1.53969e+04 -1.24461e+05 3.08463e+04 -9.36148e+04 Temperature Pressure (bar) Constr. rmsd 2.98538e+02 1.39968e+01 2.02154e-04 DD step 3339999 load imb.: force 8.8% Step Time Lambda 3340000 66800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20628e+03 1.21962e+04 3.04864e+01 8.75531e+01 -8.99959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46677e+04 -1.53324e+04 -1.24475e+05 3.09621e+04 -9.35134e+04 Temperature Pressure (bar) Constr. rmsd 2.99659e+02 -1.53282e+01 1.90198e-04 DD step 3344999 load imb.: force 11.4% Step Time Lambda 3345000 66900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24515e+03 1.19254e+04 1.35694e+01 7.30775e+01 -9.04440e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46078e+04 -1.50260e+04 -1.24821e+05 3.12232e+04 -9.35974e+04 Temperature Pressure (bar) Constr. rmsd 3.02186e+02 2.97086e+01 1.98505e-04 DD step 3349999 load imb.: force 11.5% Step Time Lambda 3350000 67000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04034e+03 1.21398e+04 1.13025e+01 6.99385e+01 -9.04152e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43716e+04 -1.50791e+04 -1.24604e+05 3.11557e+04 -9.34488e+04 Temperature Pressure (bar) Constr. rmsd 3.01533e+02 2.80823e+01 2.05637e-04 DD step 3354999 load imb.: force 9.4% Step Time Lambda 3355000 67100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11851e+03 1.21758e+04 1.39573e+01 6.51354e+01 -9.01648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50139e+04 -1.52745e+04 -1.25080e+05 3.12737e+04 -9.38061e+04 Temperature Pressure (bar) Constr. rmsd 3.02675e+02 5.66155e+01 2.00237e-04 DD step 3359999 load imb.: force 8.6% Step Time Lambda 3360000 67200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96296e+03 1.18636e+04 1.25692e+01 6.03199e+01 -9.06626e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41717e+04 -1.49048e+04 -1.24840e+05 3.15970e+04 -9.32426e+04 Temperature Pressure (bar) Constr. rmsd 3.05804e+02 6.22519e+01 1.99141e-04 DD step 3364999 load imb.: force 8.5% Step Time Lambda 3365000 67300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94031e+03 1.21467e+04 1.08721e+01 6.06820e+01 -8.96786e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49539e+04 -1.52968e+04 -1.24771e+05 3.09137e+04 -9.38570e+04 Temperature Pressure (bar) Constr. rmsd 2.99190e+02 -5.66227e+01 2.01772e-04 DD step 3369999 load imb.: force 11.9% Step Time Lambda 3370000 67400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23248e+03 1.19542e+04 1.61633e+01 6.86165e+01 -9.03432e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39850e+04 -1.51497e+04 -1.24206e+05 3.13201e+04 -9.28862e+04 Temperature Pressure (bar) Constr. rmsd 3.03124e+02 -5.36283e+01 2.00212e-04 DD step 3374999 load imb.: force 8.8% Step Time Lambda 3375000 67500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05918e+03 1.21951e+04 2.55869e+01 5.88840e+01 -9.00832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39368e+04 -1.51031e+04 -1.23784e+05 3.10352e+04 -9.27492e+04 Temperature Pressure (bar) Constr. rmsd 3.00367e+02 -5.17534e+01 1.94048e-04 Writing checkpoint, step 3378775 at Thu Mar 5 03:15:54 2015 DD step 3379999 load imb.: force 9.1% Step Time Lambda 3380000 67600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09565e+03 1.21687e+04 1.93718e+01 7.29857e+01 -8.98103e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48222e+04 -1.52613e+04 -1.24537e+05 3.12043e+04 -9.33328e+04 Temperature Pressure (bar) Constr. rmsd 3.02003e+02 -1.22735e-01 1.89610e-04 DD step 3384999 load imb.: force 12.2% Step Time Lambda 3385000 67700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90628e+03 1.19036e+04 3.37281e+01 5.99454e+01 -9.02201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42147e+04 -1.49521e+04 -1.24483e+05 3.09506e+04 -9.35328e+04 Temperature Pressure (bar) Constr. rmsd 2.99548e+02 1.07794e+02 1.99248e-04 DD step 3389999 load imb.: force 9.1% Step Time Lambda 3390000 67800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95662e+03 1.20363e+04 2.16802e+01 5.51221e+01 -8.95414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49107e+04 -1.51842e+04 -1.24567e+05 3.12660e+04 -9.33005e+04 Temperature Pressure (bar) Constr. rmsd 3.02601e+02 3.14861e+01 1.86730e-04 DD step 3394999 load imb.: force 9.3% Step Time Lambda 3395000 67900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04279e+03 1.19338e+04 1.57124e+01 7.32486e+01 -8.98453e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37048e+04 -1.49910e+04 -1.23476e+05 3.11025e+04 -9.23732e+04 Temperature Pressure (bar) Constr. rmsd 3.01018e+02 -6.04480e+01 1.90790e-04 DD step 3399999 load imb.: force 10.6% Step Time Lambda 3400000 68000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07522e+03 1.20361e+04 2.16789e+01 5.50749e+01 -8.98919e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40112e+04 -1.51279e+04 -1.23843e+05 3.13586e+04 -9.24843e+04 Temperature Pressure (bar) Constr. rmsd 3.03497e+02 -4.17170e+01 1.84118e-04 DD step 3404999 load imb.: force 9.1% Step Time Lambda 3405000 68100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10933e+03 1.20309e+04 1.54557e+01 7.28838e+01 -8.98621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41307e+04 -1.50470e+04 -1.23811e+05 3.07754e+04 -9.30359e+04 Temperature Pressure (bar) Constr. rmsd 2.97852e+02 4.19087e+01 1.94836e-04 DD step 3409999 load imb.: force 10.4% Step Time Lambda 3410000 68200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88755e+03 1.18128e+04 1.32570e+01 6.00359e+01 -9.02816e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42373e+04 -1.49623e+04 -1.24708e+05 3.11365e+04 -9.35711e+04 Temperature Pressure (bar) Constr. rmsd 3.01347e+02 1.15792e+02 2.03558e-04 DD step 3414999 load imb.: force 9.2% Step Time Lambda 3415000 68300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14268e+03 1.19145e+04 2.13281e+01 7.36619e+01 -8.97863e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38838e+04 -1.51477e+04 -1.23666e+05 3.15064e+04 -9.21592e+04 Temperature Pressure (bar) Constr. rmsd 3.04927e+02 -1.77678e+01 1.93897e-04 DD step 3419999 load imb.: force 8.9% Step Time Lambda 3420000 68400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22668e+03 1.20287e+04 1.42959e+01 4.37188e+01 -8.97044e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45739e+04 -1.51165e+04 -1.24081e+05 3.09591e+04 -9.31224e+04 Temperature Pressure (bar) Constr. rmsd 2.99630e+02 6.39559e+01 1.94833e-04 DD step 3424999 load imb.: force 10.9% Step Time Lambda 3425000 68500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94579e+03 1.22284e+04 1.74470e+01 4.98279e+01 -9.00560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43018e+04 -1.50644e+04 -1.24181e+05 3.12546e+04 -9.29262e+04 Temperature Pressure (bar) Constr. rmsd 3.02490e+02 6.38567e+01 1.94275e-04 DD step 3429999 load imb.: force 9.0% Step Time Lambda 3430000 68600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01422e+03 1.18635e+04 1.49663e+01 5.06936e+01 -8.97014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41566e+04 -1.51098e+04 -1.24024e+05 3.08744e+04 -9.31500e+04 Temperature Pressure (bar) Constr. rmsd 2.98810e+02 1.26363e+01 1.92719e-04 DD step 3434999 load imb.: force 8.3% Step Time Lambda 3435000 68700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11005e+03 1.18238e+04 7.67703e+00 5.32755e+01 -9.00403e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39272e+04 -1.50377e+04 -1.24010e+05 3.12161e+04 -9.27943e+04 Temperature Pressure (bar) Constr. rmsd 3.02117e+02 6.48172e+01 1.98523e-04 DD step 3439999 load imb.: force 9.3% Step Time Lambda 3440000 68800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04876e+03 1.21821e+04 1.92683e+01 7.06865e+01 -9.02592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48978e+04 -1.51920e+04 -1.25028e+05 3.08349e+04 -9.41931e+04 Temperature Pressure (bar) Constr. rmsd 2.98428e+02 -4.94472e+01 2.15923e-04 DD step 3444999 load imb.: force 10.4% Step Time Lambda 3445000 68900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97121e+03 1.20416e+04 2.18568e+01 8.47741e+01 -9.01568e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46445e+04 -1.52083e+04 -1.24890e+05 3.12644e+04 -9.36258e+04 Temperature Pressure (bar) Constr. rmsd 3.02585e+02 6.07688e+01 1.94719e-04 DD step 3449999 load imb.: force 9.2% Step Time Lambda 3450000 69000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16034e+03 1.22480e+04 2.87973e+01 5.64612e+01 -9.06075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43991e+04 -1.52242e+04 -1.24737e+05 3.10119e+04 -9.37252e+04 Temperature Pressure (bar) Constr. rmsd 3.00141e+02 -9.59088e+00 2.09658e-04 Writing checkpoint, step 3454810 at Thu Mar 5 03:30:54 2015 DD step 3454999 load imb.: force 11.0% Step Time Lambda 3455000 69100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26395e+03 1.20888e+04 1.45905e+01 5.42847e+01 -8.98197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45716e+04 -1.53131e+04 -1.24283e+05 3.10067e+04 -9.32761e+04 Temperature Pressure (bar) Constr. rmsd 3.00091e+02 -4.93615e+01 2.00499e-04 DD step 3459999 load imb.: force 9.4% Step Time Lambda 3460000 69200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06132e+03 1.19361e+04 1.96460e+01 5.83235e+01 -9.02690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40570e+04 -1.50695e+04 -1.24320e+05 3.09917e+04 -9.33285e+04 Temperature Pressure (bar) Constr. rmsd 2.99945e+02 -6.55256e+01 2.04654e-04 DD step 3464999 load imb.: force 11.5% Step Time Lambda 3465000 69300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94555e+03 1.19353e+04 1.18510e+01 6.90315e+01 -9.02944e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40194e+04 -1.50170e+04 -1.24369e+05 3.13581e+04 -9.30108e+04 Temperature Pressure (bar) Constr. rmsd 3.03492e+02 2.90080e+01 2.02240e-04 DD step 3469999 load imb.: force 11.3% Step Time Lambda 3470000 69400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14943e+03 1.20533e+04 2.10682e+01 4.89831e+01 -8.97134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39457e+04 -1.50827e+04 -1.23469e+05 3.04748e+04 -9.29942e+04 Temperature Pressure (bar) Constr. rmsd 2.94943e+02 -4.52057e+01 1.89386e-04 DD step 3474999 load imb.: force 9.5% Step Time Lambda 3475000 69500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98622e+03 1.20344e+04 6.48483e+00 5.87653e+01 -8.95462e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43662e+04 -1.50952e+04 -1.23922e+05 3.10891e+04 -9.28325e+04 Temperature Pressure (bar) Constr. rmsd 3.00889e+02 2.84094e+01 1.82375e-04 DD step 3479999 load imb.: force 8.9% Step Time Lambda 3480000 69600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92936e+03 1.21643e+04 2.37249e+01 9.69818e+01 -8.96205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44663e+04 -1.52028e+04 -1.24075e+05 3.12535e+04 -9.28217e+04 Temperature Pressure (bar) Constr. rmsd 3.02479e+02 -1.18613e+02 1.92026e-04 DD step 3484999 load imb.: force 9.3% Step Time Lambda 3485000 69700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11613e+03 1.22149e+04 1.97905e+01 4.94847e+01 -8.98424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53289e+04 -1.53901e+04 -1.25161e+05 3.07644e+04 -9.43967e+04 Temperature Pressure (bar) Constr. rmsd 2.97746e+02 -4.90746e+01 1.90213e-04 DD step 3489999 load imb.: force 9.2% Step Time Lambda 3490000 69800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98164e+03 1.22861e+04 2.40433e+01 4.95340e+01 -8.97534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51014e+04 -1.52499e+04 -1.24763e+05 3.08269e+04 -9.39366e+04 Temperature Pressure (bar) Constr. rmsd 2.98350e+02 5.11216e+01 2.07631e-04 DD step 3494999 load imb.: force 9.2% Step Time Lambda 3495000 69900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00609e+03 1.21015e+04 2.30493e+01 7.31623e+01 -8.94746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49094e+04 -1.52769e+04 -1.24457e+05 3.05379e+04 -9.39192e+04 Temperature Pressure (bar) Constr. rmsd 2.95553e+02 -4.74082e+01 1.80079e-04 DD step 3499999 load imb.: force 9.6% Step Time Lambda 3500000 70000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98591e+03 1.21734e+04 1.95076e+01 5.70492e+01 -8.99244e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42362e+04 -1.52013e+04 -1.24126e+05 3.13082e+04 -9.28178e+04 Temperature Pressure (bar) Constr. rmsd 3.03009e+02 -5.21071e+00 1.96913e-04 DD step 3504999 load imb.: force 8.6% Step Time Lambda 3505000 70100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07200e+03 1.21790e+04 1.03239e+01 5.09335e+01 -8.96518e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44719e+04 -1.51166e+04 -1.23928e+05 3.08627e+04 -9.30654e+04 Temperature Pressure (bar) Constr. rmsd 2.98697e+02 -1.27032e+00 2.01471e-04 DD step 3509999 load imb.: force 8.5% Step Time Lambda 3510000 70200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94619e+03 1.19872e+04 1.03333e+01 7.01793e+01 -9.00915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43311e+04 -1.51254e+04 -1.24534e+05 3.09568e+04 -9.35772e+04 Temperature Pressure (bar) Constr. rmsd 2.99608e+02 9.64270e+01 1.92327e-04 DD step 3514999 load imb.: force 10.1% Step Time Lambda 3515000 70300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83588e+03 1.20718e+04 2.15863e+01 5.13665e+01 -9.00927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47445e+04 -1.51298e+04 -1.24986e+05 3.09571e+04 -9.40292e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 -3.38391e+01 1.95544e-04 DD step 3519999 load imb.: force 10.2% Step Time Lambda 3520000 70400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14487e+03 1.19785e+04 9.22755e+00 6.07832e+01 -9.00004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44880e+04 -1.51511e+04 -1.24446e+05 3.11354e+04 -9.33107e+04 Temperature Pressure (bar) Constr. rmsd 3.01336e+02 -1.15807e+01 1.99283e-04 DD step 3524999 load imb.: force 10.1% Step Time Lambda 3525000 70500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18702e+03 1.19815e+04 2.76841e+01 4.88117e+01 -9.02421e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36898e+04 -1.50181e+04 -1.23705e+05 3.10872e+04 -9.26178e+04 Temperature Pressure (bar) Constr. rmsd 3.00870e+02 -3.89142e+01 1.97785e-04 DD step 3529999 load imb.: force 10.0% Step Time Lambda 3530000 70600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13669e+03 1.19057e+04 2.27608e+01 6.75538e+01 -9.03123e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35433e+04 -1.51060e+04 -1.23829e+05 3.15040e+04 -9.23248e+04 Temperature Pressure (bar) Constr. rmsd 3.04903e+02 -3.77492e+01 1.98759e-04 DD step 3534999 load imb.: force 9.0% Step Time Lambda 3535000 70700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91388e+03 1.21224e+04 9.04003e+00 5.97884e+01 -8.99557e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43238e+04 -1.52159e+04 -1.24390e+05 3.07928e+04 -9.35974e+04 Temperature Pressure (bar) Constr. rmsd 2.98021e+02 5.54431e+01 1.90551e-04 Writing checkpoint, step 3538805 at Thu Mar 5 03:45:54 2015 DD step 3539999 load imb.: force 8.8% Step Time Lambda 3540000 70800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95133e+03 1.21274e+04 2.23438e+01 5.44002e+01 -9.01531e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42474e+04 -1.51349e+04 -1.24380e+05 3.13996e+04 -9.29803e+04 Temperature Pressure (bar) Constr. rmsd 3.03894e+02 2.64093e+01 1.94093e-04 DD step 3544999 load imb.: force 10.8% Step Time Lambda 3545000 70900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99005e+03 1.19852e+04 1.19296e+01 6.93137e+01 -8.99809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44357e+04 -1.51747e+04 -1.24535e+05 3.10407e+04 -9.34941e+04 Temperature Pressure (bar) Constr. rmsd 3.00420e+02 -1.57325e+01 1.91315e-04 DD step 3549999 load imb.: force 9.9% Step Time Lambda 3550000 71000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16861e+03 1.19293e+04 2.12218e+01 4.39070e+01 -9.02948e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41205e+04 -1.50641e+04 -1.24316e+05 3.07997e+04 -9.35166e+04 Temperature Pressure (bar) Constr. rmsd 2.98087e+02 -9.74263e+00 1.97540e-04 DD step 3554999 load imb.: force 9.5% Step Time Lambda 3555000 71100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13881e+03 1.22353e+04 1.70077e+01 4.96184e+01 -9.02144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48143e+04 -1.51992e+04 -1.24787e+05 3.09166e+04 -9.38706e+04 Temperature Pressure (bar) Constr. rmsd 2.99219e+02 5.24380e+01 1.90236e-04 DD step 3559999 load imb.: force 9.1% Step Time Lambda 3560000 71200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00217e+03 1.20616e+04 2.11483e+01 5.76614e+01 -8.99372e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46029e+04 -1.51499e+04 -1.24547e+05 3.12905e+04 -9.32570e+04 Temperature Pressure (bar) Constr. rmsd 3.02837e+02 -7.29384e+00 2.09605e-04 DD step 3564999 load imb.: force 9.8% Step Time Lambda 3565000 71300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07589e+03 1.19005e+04 2.06639e+01 6.83311e+01 -9.06078e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47428e+04 -1.50777e+04 -1.25363e+05 3.10253e+04 -9.43376e+04 Temperature Pressure (bar) Constr. rmsd 3.00271e+02 7.78649e+01 2.07939e-04 DD step 3569999 load imb.: force 11.3% Step Time Lambda 3570000 71400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27067e+03 1.21643e+04 9.72538e+00 5.35589e+01 -8.99282e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50397e+04 -1.52929e+04 -1.24763e+05 3.07424e+04 -9.40202e+04 Temperature Pressure (bar) Constr. rmsd 2.97532e+02 -2.09254e+01 1.94655e-04 DD step 3574999 load imb.: force 11.4% Step Time Lambda 3575000 71500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21850e+03 1.19290e+04 2.26314e+01 5.85644e+01 -9.02777e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43954e+04 -1.51911e+04 -1.24635e+05 3.11494e+04 -9.34861e+04 Temperature Pressure (bar) Constr. rmsd 3.01472e+02 -2.59454e+01 2.01093e-04 DD step 3579999 load imb.: force 9.3% Step Time Lambda 3580000 71600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88943e+03 1.20506e+04 2.50924e+01 5.61980e+01 -9.07730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39018e+04 -1.51483e+04 -1.24802e+05 3.09130e+04 -9.38888e+04 Temperature Pressure (bar) Constr. rmsd 2.99183e+02 4.55657e+00 1.97107e-04 DD step 3584999 load imb.: force 9.4% Step Time Lambda 3585000 71700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04152e+03 1.20728e+04 1.85469e+01 5.98139e+01 -9.01201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45737e+04 -1.50983e+04 -1.24599e+05 3.08683e+04 -9.37311e+04 Temperature Pressure (bar) Constr. rmsd 2.98751e+02 -6.51677e+00 1.98444e-04 DD step 3589999 load imb.: force 9.4% Step Time Lambda 3590000 71800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26394e+03 1.19072e+04 3.15995e+00 6.88507e+01 -9.01296e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43036e+04 -1.51291e+04 -1.24319e+05 3.10150e+04 -9.33041e+04 Temperature Pressure (bar) Constr. rmsd 3.00171e+02 -9.10797e+01 1.89314e-04 DD step 3594999 load imb.: force 12.0% Step Time Lambda 3595000 71900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08834e+03 1.21532e+04 1.40105e+01 8.35882e+01 -8.96060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43013e+04 -1.52297e+04 -1.23798e+05 3.10799e+04 -9.27179e+04 Temperature Pressure (bar) Constr. rmsd 3.00800e+02 -4.51040e+01 1.94206e-04 DD step 3599999 load imb.: force 9.3% Step Time Lambda 3600000 72000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16701e+03 1.21166e+04 1.94619e+01 5.16460e+01 -8.94589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45065e+04 -1.52001e+04 -1.23811e+05 3.12519e+04 -9.25589e+04 Temperature Pressure (bar) Constr. rmsd 3.02464e+02 5.04188e+01 2.05542e-04 DD step 3604999 load imb.: force 10.1% Step Time Lambda 3605000 72100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10316e+03 1.20536e+04 2.12995e+01 5.89866e+01 -9.04264e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40239e+04 -1.51919e+04 -1.24405e+05 3.04823e+04 -9.39229e+04 Temperature Pressure (bar) Constr. rmsd 2.95015e+02 -5.37126e+01 1.99173e-04 DD step 3609999 load imb.: force 9.3% Step Time Lambda 3610000 72200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11929e+03 1.21189e+04 1.37001e+01 6.49362e+01 -8.96149e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43856e+04 -1.50636e+04 -1.23747e+05 3.11368e+04 -9.26105e+04 Temperature Pressure (bar) Constr. rmsd 3.01349e+02 3.56695e+01 1.97216e-04 Writing checkpoint, step 3612245 at Thu Mar 5 04:00:54 2015 DD step 3614999 load imb.: force 11.4% Step Time Lambda 3615000 72300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10020e+03 1.22299e+04 2.65041e+01 6.00188e+01 -9.02019e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48895e+04 -1.54066e+04 -1.25081e+05 3.16172e+04 -9.34642e+04 Temperature Pressure (bar) Constr. rmsd 3.05999e+02 5.25878e+00 1.98574e-04 DD step 3619999 load imb.: force 8.7% Step Time Lambda 3620000 72400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31194e+03 1.18866e+04 3.52825e+01 6.15677e+01 -9.01701e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43453e+04 -1.51597e+04 -1.24380e+05 3.06697e+04 -9.37100e+04 Temperature Pressure (bar) Constr. rmsd 2.96829e+02 -4.03246e+01 1.89390e-04 DD step 3624999 load imb.: force 9.3% Step Time Lambda 3625000 72500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04325e+03 1.20100e+04 2.64089e+01 4.82861e+01 -8.95722e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44947e+04 -1.51971e+04 -1.24136e+05 3.05781e+04 -9.35580e+04 Temperature Pressure (bar) Constr. rmsd 2.95943e+02 -5.69548e+01 1.83045e-04 DD step 3629999 load imb.: force 9.6% Step Time Lambda 3630000 72600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07513e+03 1.19248e+04 2.93210e+01 5.00557e+01 -8.99577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45472e+04 -1.50958e+04 -1.24521e+05 3.07717e+04 -9.37496e+04 Temperature Pressure (bar) Constr. rmsd 2.97817e+02 -4.26241e+00 1.89367e-04 DD step 3634999 load imb.: force 9.2% Step Time Lambda 3635000 72700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99529e+03 1.19150e+04 1.60509e+01 4.29743e+01 -8.96776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45624e+04 -1.49824e+04 -1.24253e+05 3.09114e+04 -9.33417e+04 Temperature Pressure (bar) Constr. rmsd 2.99168e+02 9.18253e+01 1.95928e-04 DD step 3639999 load imb.: force 9.4% Step Time Lambda 3640000 72800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20738e+03 1.21279e+04 1.20378e+01 4.31771e+01 -9.00112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46955e+04 -1.51756e+04 -1.24492e+05 3.07221e+04 -9.37698e+04 Temperature Pressure (bar) Constr. rmsd 2.97336e+02 2.65228e+00 1.99214e-04 DD step 3644999 load imb.: force 8.8% Step Time Lambda 3645000 72900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04416e+03 1.20775e+04 3.03395e+01 6.59865e+01 -8.99649e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38961e+04 -1.51100e+04 -1.23753e+05 3.07946e+04 -9.29584e+04 Temperature Pressure (bar) Constr. rmsd 2.98038e+02 -2.69731e+01 1.97996e-04 DD step 3649999 load imb.: force 8.4% Step Time Lambda 3650000 73000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16183e+03 1.20984e+04 2.12498e+01 6.20638e+01 -8.95619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51154e+04 -1.53242e+04 -1.24658e+05 3.12928e+04 -9.33651e+04 Temperature Pressure (bar) Constr. rmsd 3.02860e+02 -1.46197e+01 2.05924e-04 DD step 3654999 load imb.: force 9.1% Step Time Lambda 3655000 73100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14803e+03 1.19391e+04 1.13132e+01 6.62243e+01 -8.99442e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41470e+04 -1.51092e+04 -1.24036e+05 3.05900e+04 -9.34456e+04 Temperature Pressure (bar) Constr. rmsd 2.96058e+02 -3.85855e+01 1.83988e-04 DD step 3659999 load imb.: force 7.6% Step Time Lambda 3660000 73200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14692e+03 1.17506e+04 1.14016e+01 6.65070e+01 -8.99493e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44121e+04 -1.50712e+04 -1.24457e+05 3.11946e+04 -9.32626e+04 Temperature Pressure (bar) Constr. rmsd 3.01909e+02 6.52080e+01 1.86729e-04 DD step 3664999 load imb.: force 9.0% Step Time Lambda 3665000 73300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00500e+03 1.20924e+04 1.48939e+01 5.91461e+01 -9.01580e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44295e+04 -1.51565e+04 -1.24572e+05 3.12297e+04 -9.33428e+04 Temperature Pressure (bar) Constr. rmsd 3.02249e+02 5.01564e+01 2.01559e-04 DD step 3669999 load imb.: force 9.2% Step Time Lambda 3670000 73400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94083e+03 1.19870e+04 1.99385e+01 5.77296e+01 -9.02954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41719e+04 -1.50648e+04 -1.24527e+05 3.07999e+04 -9.37266e+04 Temperature Pressure (bar) Constr. rmsd 2.98089e+02 -3.87097e+01 1.83804e-04 DD step 3674999 load imb.: force 10.6% Step Time Lambda 3675000 73500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92942e+03 1.20437e+04 2.20745e+01 5.87144e+01 -8.96388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47508e+04 -1.52238e+04 -1.24559e+05 3.10853e+04 -9.34742e+04 Temperature Pressure (bar) Constr. rmsd 3.00851e+02 -3.16770e+01 1.93381e-04 DD step 3679999 load imb.: force 9.2% Step Time Lambda 3680000 73600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06691e+03 1.18931e+04 1.34348e+01 6.37785e+01 -9.00202e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41561e+04 -1.50666e+04 -1.24206e+05 3.10755e+04 -9.31301e+04 Temperature Pressure (bar) Constr. rmsd 3.00756e+02 -3.28107e+01 1.99049e-04 DD step 3684999 load imb.: force 8.4% Step Time Lambda 3685000 73700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18913e+03 1.21645e+04 1.85750e+01 4.32783e+01 -8.99242e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44811e+04 -1.52800e+04 -1.24270e+05 3.07159e+04 -9.35539e+04 Temperature Pressure (bar) Constr. rmsd 2.97277e+02 -3.37863e+01 1.97539e-04 DD step 3689999 load imb.: force 10.0% Step Time Lambda 3690000 73800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02360e+03 1.20558e+04 1.29481e+01 5.03688e+01 -9.01287e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42605e+04 -1.50482e+04 -1.24295e+05 3.10166e+04 -9.32781e+04 Temperature Pressure (bar) Constr. rmsd 3.00186e+02 -5.03178e+01 1.94634e-04 DD step 3694999 load imb.: force 9.3% Step Time Lambda 3695000 73900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01281e+03 1.19878e+04 2.41349e+01 6.12330e+01 -8.97745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45936e+04 -1.51926e+04 -1.24475e+05 3.09444e+04 -9.35303e+04 Temperature Pressure (bar) Constr. rmsd 2.99488e+02 -5.74065e+01 2.04075e-04 DD step 3699999 load imb.: force 8.2% Step Time Lambda 3700000 74000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98642e+03 1.21686e+04 3.86360e+00 8.12432e+01 -8.99158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46834e+04 -1.51464e+04 -1.24505e+05 3.05722e+04 -9.39332e+04 Temperature Pressure (bar) Constr. rmsd 2.95885e+02 4.50198e+00 1.96372e-04 Writing checkpoint, step 3701210 at Thu Mar 5 04:15:54 2015 DD step 3704999 load imb.: force 9.4% Step Time Lambda 3705000 74100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00853e+03 1.20080e+04 1.04217e+01 6.43784e+01 -8.98745e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41802e+04 -1.51895e+04 -1.24153e+05 3.05998e+04 -9.35531e+04 Temperature Pressure (bar) Constr. rmsd 2.96152e+02 -6.16109e+00 1.85222e-04 DD step 3709999 load imb.: force 10.0% Step Time Lambda 3710000 74200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00098e+03 1.21453e+04 1.33850e+01 6.12002e+01 -9.03621e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47170e+04 -1.52154e+04 -1.25074e+05 3.06153e+04 -9.44583e+04 Temperature Pressure (bar) Constr. rmsd 2.96303e+02 -5.20242e+01 1.89130e-04 DD step 3714999 load imb.: force 10.5% Step Time Lambda 3715000 74300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07892e+03 1.21424e+04 2.22815e+01 6.89470e+01 -8.99211e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43592e+04 -1.51080e+04 -1.24076e+05 3.09823e+04 -9.30934e+04 Temperature Pressure (bar) Constr. rmsd 2.99854e+02 -5.26258e+01 1.99047e-04 DD step 3719999 load imb.: force 10.1% Step Time Lambda 3720000 74400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01823e+03 1.19230e+04 1.66127e+01 6.23098e+01 -8.98927e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46853e+04 -1.51685e+04 -1.24726e+05 3.11263e+04 -9.36001e+04 Temperature Pressure (bar) Constr. rmsd 3.01248e+02 -7.11071e+01 2.03072e-04 DD step 3724999 load imb.: force 12.8% Step Time Lambda 3725000 74500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05938e+03 1.22244e+04 1.81873e+01 6.70671e+01 -9.00973e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44698e+04 -1.52603e+04 -1.24458e+05 3.11931e+04 -9.32652e+04 Temperature Pressure (bar) Constr. rmsd 3.01894e+02 1.11604e+01 2.04145e-04 DD step 3729999 load imb.: force 10.0% Step Time Lambda 3730000 74600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98689e+03 1.21710e+04 1.18295e+01 4.36225e+01 -9.00579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43456e+04 -1.51874e+04 -1.24378e+05 3.09600e+04 -9.34175e+04 Temperature Pressure (bar) Constr. rmsd 2.99639e+02 3.47612e+01 1.94363e-04 DD step 3734999 load imb.: force 9.8% Step Time Lambda 3735000 74700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16241e+03 1.19622e+04 1.88927e+01 4.86631e+01 -8.94107e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47882e+04 -1.51166e+04 -1.24123e+05 3.11341e+04 -9.29893e+04 Temperature Pressure (bar) Constr. rmsd 3.01323e+02 -6.38831e+01 2.01207e-04 DD step 3739999 load imb.: force 8.8% Step Time Lambda 3740000 74800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04222e+03 1.20325e+04 2.26723e+01 6.10619e+01 -8.97942e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47428e+04 -1.51986e+04 -1.24577e+05 3.08818e+04 -9.36954e+04 Temperature Pressure (bar) Constr. rmsd 2.98882e+02 3.35441e+01 1.98776e-04 DD step 3744999 load imb.: force 10.1% Step Time Lambda 3745000 74900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01023e+03 1.20992e+04 2.31969e+01 6.02182e+01 -8.98976e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45882e+04 -1.51595e+04 -1.24452e+05 3.11979e+04 -9.32546e+04 Temperature Pressure (bar) Constr. rmsd 3.01941e+02 4.70800e+01 2.01533e-04 DD step 3749999 load imb.: force 9.4% Step Time Lambda 3750000 75000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96545e+03 1.17867e+04 9.41137e+00 5.35633e+01 -8.96526e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41162e+04 -1.50008e+04 -1.23955e+05 3.09698e+04 -9.29848e+04 Temperature Pressure (bar) Constr. rmsd 2.99733e+02 5.02343e+01 2.02347e-04 DD step 3754999 load imb.: force 8.7% Step Time Lambda 3755000 75100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25784e+03 1.19171e+04 1.21727e+01 4.77771e+01 -9.01864e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44723e+04 -1.50570e+04 -1.24481e+05 3.11150e+04 -9.33658e+04 Temperature Pressure (bar) Constr. rmsd 3.01139e+02 -1.80059e+01 1.96628e-04 DD step 3759999 load imb.: force 8.1% Step Time Lambda 3760000 75200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11255e+03 1.21915e+04 1.38332e+01 6.15358e+01 -8.98497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45983e+04 -1.51178e+04 -1.24186e+05 3.13441e+04 -9.28423e+04 Temperature Pressure (bar) Constr. rmsd 3.03356e+02 -2.39991e+01 1.90251e-04 DD step 3764999 load imb.: force 8.1% Step Time Lambda 3765000 75300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96432e+03 1.20017e+04 1.46914e+01 5.29849e+01 -8.97111e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45768e+04 -1.51394e+04 -1.24394e+05 3.12086e+04 -9.31850e+04 Temperature Pressure (bar) Constr. rmsd 3.02045e+02 4.92895e+01 2.06662e-04 DD step 3769999 load imb.: force 8.7% Step Time Lambda 3770000 75400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19952e+03 1.20207e+04 1.66272e+01 5.27536e+01 -9.01843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39347e+04 -1.53349e+04 -1.24164e+05 3.08520e+04 -9.33123e+04 Temperature Pressure (bar) Constr. rmsd 2.98594e+02 -2.60441e+01 1.94556e-04 DD step 3774999 load imb.: force 9.3% Step Time Lambda 3775000 75500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00873e+03 1.19406e+04 1.27613e+01 5.10374e+01 -8.94326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39117e+04 -1.49485e+04 -1.23280e+05 3.06810e+04 -9.25987e+04 Temperature Pressure (bar) Constr. rmsd 2.96939e+02 7.39077e+00 1.94210e-04 DD step 3779999 load imb.: force 9.7% Step Time Lambda 3780000 75600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.25002e+03 1.19933e+04 1.02557e+01 7.56507e+01 -9.00699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42734e+04 -1.51303e+04 -1.24144e+05 3.07066e+04 -9.34378e+04 Temperature Pressure (bar) Constr. rmsd 2.97186e+02 3.25436e+01 1.90611e-04 DD step 3784999 load imb.: force 9.2% Step Time Lambda 3785000 75700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05993e+03 1.20789e+04 1.10509e+01 7.76986e+01 -8.99788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48893e+04 -1.51912e+04 -1.24832e+05 3.11308e+04 -9.37009e+04 Temperature Pressure (bar) Constr. rmsd 3.01292e+02 -4.53748e+01 1.97259e-04 Writing checkpoint, step 3788355 at Thu Mar 5 04:30:54 2015 DD step 3789999 load imb.: force 9.8% Step Time Lambda 3790000 75800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93457e+03 1.20103e+04 1.48117e+01 6.11017e+01 -8.93671e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48233e+04 -1.51676e+04 -1.24337e+05 3.08006e+04 -9.35367e+04 Temperature Pressure (bar) Constr. rmsd 2.98096e+02 7.65600e+01 2.14117e-04 DD step 3794999 load imb.: force 9.6% Step Time Lambda 3795000 75900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06938e+03 1.21430e+04 5.03964e+00 8.07330e+01 -8.99056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47391e+04 -1.52992e+04 -1.24646e+05 3.12298e+04 -9.34159e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 -1.19905e+02 1.94961e-04 DD step 3799999 load imb.: force 8.4% Step Time Lambda 3800000 76000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05349e+03 1.20125e+04 1.79055e+01 6.76872e+01 -8.97146e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51082e+04 -1.51737e+04 -1.24845e+05 3.09271e+04 -9.39177e+04 Temperature Pressure (bar) Constr. rmsd 2.99320e+02 4.79891e+01 1.96436e-04 DD step 3804999 load imb.: force 8.4% Step Time Lambda 3805000 76100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00642e+03 1.21491e+04 1.36189e+01 5.03353e+01 -9.03225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46324e+04 -1.51835e+04 -1.24919e+05 3.14624e+04 -9.34565e+04 Temperature Pressure (bar) Constr. rmsd 3.04501e+02 -3.77641e+01 2.01154e-04 DD step 3809999 load imb.: force 9.4% Step Time Lambda 3810000 76200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92643e+03 1.20955e+04 1.67839e+01 4.85442e+01 -8.99507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44947e+04 -1.51880e+04 -1.24546e+05 3.06283e+04 -9.39179e+04 Temperature Pressure (bar) Constr. rmsd 2.96429e+02 3.26046e+01 1.84516e-04 DD step 3814999 load imb.: force 9.6% Step Time Lambda 3815000 76300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13883e+03 1.21081e+04 1.24878e+01 5.05726e+01 -9.05297e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41542e+04 -1.51968e+04 -1.24571e+05 3.17123e+04 -9.28584e+04 Temperature Pressure (bar) Constr. rmsd 3.06920e+02 1.14665e+02 2.00023e-04 DD step 3819999 load imb.: force 9.0% Step Time Lambda 3820000 76400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01995e+03 1.20870e+04 1.89234e+01 6.17473e+01 -8.98990e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51439e+04 -1.52839e+04 -1.25139e+05 3.07968e+04 -9.43425e+04 Temperature Pressure (bar) Constr. rmsd 2.98059e+02 1.56911e+01 2.01924e-04 DD step 3824999 load imb.: force 9.1% Step Time Lambda 3825000 76500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19638e+03 1.20325e+04 1.84515e+01 5.63847e+01 -9.04201e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40004e+04 -1.51976e+04 -1.24314e+05 3.10670e+04 -9.32474e+04 Temperature Pressure (bar) Constr. rmsd 3.00675e+02 -8.51956e+01 1.87983e-04 DD step 3829999 load imb.: force 9.9% Step Time Lambda 3830000 76600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14343e+03 1.18690e+04 2.69988e+01 6.40996e+01 -8.92893e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45645e+04 -1.51707e+04 -1.23921e+05 3.09961e+04 -9.29249e+04 Temperature Pressure (bar) Constr. rmsd 2.99989e+02 2.59903e+01 1.97770e-04 DD step 3834999 load imb.: force 8.9% Step Time Lambda 3835000 76700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11929e+03 1.22396e+04 1.50574e+01 3.73267e+01 -9.07072e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49601e+04 -1.53488e+04 -1.25605e+05 3.10637e+04 -9.45410e+04 Temperature Pressure (bar) Constr. rmsd 3.00642e+02 -1.31799e+01 2.07168e-04 DD step 3839999 load imb.: force 10.8% Step Time Lambda 3840000 76800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00707e+03 1.18417e+04 1.39147e+01 5.19616e+01 -9.02545e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42429e+04 -1.51645e+04 -1.24747e+05 3.06641e+04 -9.40831e+04 Temperature Pressure (bar) Constr. rmsd 2.96775e+02 -2.72532e+01 1.92733e-04 DD step 3844999 load imb.: force 8.7% Step Time Lambda 3845000 76900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06690e+03 1.17514e+04 1.83952e+01 5.24559e+01 -9.04922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36852e+04 -1.50461e+04 -1.24334e+05 3.07563e+04 -9.35781e+04 Temperature Pressure (bar) Constr. rmsd 2.97667e+02 -2.14155e+01 1.96993e-04 DD step 3849999 load imb.: force 9.5% Step Time Lambda 3850000 77000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13247e+03 1.20343e+04 6.77077e+00 6.71791e+01 -9.02824e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35996e+04 -1.50985e+04 -1.23740e+05 3.12256e+04 -9.25142e+04 Temperature Pressure (bar) Constr. rmsd 3.02209e+02 -3.47024e+01 1.98697e-04 DD step 3854999 load imb.: force 9.2% Step Time Lambda 3855000 77100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07521e+03 1.22291e+04 1.55513e+01 4.98746e+01 -9.00614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46329e+04 -1.53138e+04 -1.24638e+05 3.10871e+04 -9.35513e+04 Temperature Pressure (bar) Constr. rmsd 3.00869e+02 7.03360e+01 1.96412e-04 DD step 3859999 load imb.: force 8.8% Step Time Lambda 3860000 77200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23097e+03 1.20338e+04 2.03665e+01 5.17935e+01 -8.90682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47832e+04 -1.52581e+04 -1.23773e+05 3.04451e+04 -9.33276e+04 Temperature Pressure (bar) Constr. rmsd 2.94655e+02 4.85158e+01 1.92222e-04 DD step 3864999 load imb.: force 11.1% Step Time Lambda 3865000 77300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00711e+03 1.21389e+04 1.36007e+01 5.96488e+01 -8.92461e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49014e+04 -1.52005e+04 -1.24129e+05 3.09702e+04 -9.31585e+04 Temperature Pressure (bar) Constr. rmsd 2.99738e+02 4.28980e+01 1.97475e-04 Writing checkpoint, step 3867580 at Thu Mar 5 04:45:54 2015 DD step 3869999 load imb.: force 9.2% Step Time Lambda 3870000 77400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10968e+03 1.21975e+04 2.11143e+01 4.23787e+01 -9.02674e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49659e+04 -1.52611e+04 -1.25124e+05 3.11121e+04 -9.40117e+04 Temperature Pressure (bar) Constr. rmsd 3.01111e+02 -1.77005e+01 1.92290e-04 DD step 3874999 load imb.: force 9.8% Step Time Lambda 3875000 77500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16199e+03 1.21074e+04 2.76101e+01 8.69980e+01 -9.04466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43219e+04 -1.53622e+04 -1.24747e+05 3.16446e+04 -9.31021e+04 Temperature Pressure (bar) Constr. rmsd 3.06265e+02 -5.20721e+00 1.97992e-04 DD step 3879999 load imb.: force 10.6% Step Time Lambda 3880000 77600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03353e+03 1.20097e+04 1.79985e+01 9.26259e+01 -9.00145e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41508e+04 -1.50666e+04 -1.24078e+05 3.10651e+04 -9.30130e+04 Temperature Pressure (bar) Constr. rmsd 3.00656e+02 6.62326e+01 1.90721e-04 DD step 3884999 load imb.: force 11.4% Step Time Lambda 3885000 77700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18093e+03 1.19668e+04 9.87234e+00 5.98533e+01 -9.01967e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44136e+04 -1.49789e+04 -1.24372e+05 3.10038e+04 -9.33679e+04 Temperature Pressure (bar) Constr. rmsd 3.00062e+02 2.90413e+01 2.04462e-04 DD step 3889999 load imb.: force 11.9% Step Time Lambda 3890000 77800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10719e+03 1.20841e+04 2.51575e+01 6.15287e+01 -8.95577e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49671e+04 -1.50982e+04 -1.24345e+05 3.10929e+04 -9.32521e+04 Temperature Pressure (bar) Constr. rmsd 3.00925e+02 -8.64073e+00 1.99172e-04 DD step 3894999 load imb.: force 10.1% Step Time Lambda 3895000 77900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89796e+03 1.20216e+04 1.90400e+01 5.83692e+01 -8.98004e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45436e+04 -1.50114e+04 -1.24359e+05 3.15214e+04 -9.28372e+04 Temperature Pressure (bar) Constr. rmsd 3.05072e+02 1.81390e+01 2.05462e-04 DD step 3899999 load imb.: force 10.6% Step Time Lambda 3900000 78000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91384e+03 1.21603e+04 2.60186e+01 4.61716e+01 -8.96293e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42308e+04 -1.51454e+04 -1.23859e+05 3.09887e+04 -9.28705e+04 Temperature Pressure (bar) Constr. rmsd 2.99916e+02 1.48094e+01 1.97745e-04 DD step 3904999 load imb.: force 9.0% Step Time Lambda 3905000 78100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99356e+03 1.20770e+04 9.92038e+00 5.67024e+01 -9.00751e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46060e+04 -1.51638e+04 -1.24708e+05 3.10143e+04 -9.36935e+04 Temperature Pressure (bar) Constr. rmsd 3.00164e+02 -2.36456e+01 1.87409e-04 DD step 3909999 load imb.: force 9.5% Step Time Lambda 3910000 78200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99309e+03 1.20490e+04 1.15883e+01 5.81966e+01 -9.01314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42459e+04 -1.51145e+04 -1.24380e+05 3.10836e+04 -9.32964e+04 Temperature Pressure (bar) Constr. rmsd 3.00835e+02 -3.86299e+00 1.90839e-04 DD step 3914999 load imb.: force 8.8% Step Time Lambda 3915000 78300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93070e+03 1.21494e+04 1.13329e+01 7.80575e+01 -9.00481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45015e+04 -1.52005e+04 -1.24581e+05 3.09133e+04 -9.36674e+04 Temperature Pressure (bar) Constr. rmsd 2.99187e+02 1.05454e+02 2.03677e-04 DD step 3919999 load imb.: force 8.6% Step Time Lambda 3920000 78400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98658e+03 1.21072e+04 1.94018e+01 6.16804e+01 -9.00137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42585e+04 -1.50633e+04 -1.24161e+05 3.09748e+04 -9.31858e+04 Temperature Pressure (bar) Constr. rmsd 2.99782e+02 5.53429e+01 1.92819e-04 DD step 3924999 load imb.: force 9.0% Step Time Lambda 3925000 78500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10928e+03 1.19766e+04 9.51709e+00 4.76116e+01 -8.97858e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43806e+04 -1.51649e+04 -1.24188e+05 3.06982e+04 -9.34901e+04 Temperature Pressure (bar) Constr. rmsd 2.97105e+02 4.09831e+00 1.92911e-04 DD step 3929999 load imb.: force 11.4% Step Time Lambda 3930000 78600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95675e+03 1.20759e+04 1.18391e+01 6.38210e+01 -8.97930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43401e+04 -1.52441e+04 -1.24269e+05 3.07495e+04 -9.35194e+04 Temperature Pressure (bar) Constr. rmsd 2.97602e+02 -3.32835e+01 1.96671e-04 DD step 3934999 load imb.: force 9.3% Step Time Lambda 3935000 78700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01406e+03 1.20416e+04 1.30608e+01 5.59900e+01 -8.97512e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44283e+04 -1.52061e+04 -1.24261e+05 3.09251e+04 -9.33356e+04 Temperature Pressure (bar) Constr. rmsd 2.99301e+02 8.03759e+01 1.99986e-04 DD step 3939999 load imb.: force 8.7% Step Time Lambda 3940000 78800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06444e+03 1.20004e+04 1.80181e+01 6.42006e+01 -9.02061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41611e+04 -1.51264e+04 -1.24346e+05 3.08043e+04 -9.35422e+04 Temperature Pressure (bar) Constr. rmsd 2.98132e+02 1.54405e+02 1.97818e-04 DD step 3944999 load imb.: force 9.6% Step Time Lambda 3945000 78900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85313e+03 1.21117e+04 9.62897e+00 4.19397e+01 -8.93572e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48214e+04 -1.51835e+04 -1.24346e+05 3.07003e+04 -9.36455e+04 Temperature Pressure (bar) Constr. rmsd 2.97125e+02 -2.83166e+01 2.03866e-04 Writing checkpoint, step 3946560 at Thu Mar 5 05:00:54 2015 DD step 3949999 load imb.: force 8.8% Step Time Lambda 3950000 79000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98604e+03 1.19244e+04 2.03105e+01 5.43687e+01 -9.01947e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43576e+04 -1.50133e+04 -1.24581e+05 3.10808e+04 -9.34997e+04 Temperature Pressure (bar) Constr. rmsd 3.00808e+02 -2.22435e+01 2.08236e-04 DD step 3954999 load imb.: force 10.0% Step Time Lambda 3955000 79100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97570e+03 1.18602e+04 1.32917e+01 4.97475e+01 -9.01061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41263e+04 -1.48169e+04 -1.24150e+05 3.09980e+04 -9.31524e+04 Temperature Pressure (bar) Constr. rmsd 3.00007e+02 5.15830e+01 1.93089e-04 DD step 3959999 load imb.: force 10.8% Step Time Lambda 3960000 79200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15745e+03 1.21911e+04 2.55467e+01 5.03671e+01 -8.95765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49278e+04 -1.52017e+04 -1.24281e+05 3.12379e+04 -9.30436e+04 Temperature Pressure (bar) Constr. rmsd 3.02328e+02 1.69325e+01 1.98720e-04 DD step 3964999 load imb.: force 13.2% Step Time Lambda 3965000 79300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11700e+03 1.17700e+04 3.39514e+01 3.84723e+01 -9.00057e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42373e+04 -1.50103e+04 -1.24294e+05 3.08996e+04 -9.33943e+04 Temperature Pressure (bar) Constr. rmsd 2.99054e+02 1.64144e+01 1.94152e-04 DD step 3969999 load imb.: force 8.5% Step Time Lambda 3970000 79400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09511e+03 1.20823e+04 2.74892e+01 6.29902e+01 -8.98575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48669e+04 -1.51491e+04 -1.24606e+05 3.08265e+04 -9.37792e+04 Temperature Pressure (bar) Constr. rmsd 2.98347e+02 6.47074e+01 1.94669e-04 DD step 3974999 load imb.: force 8.6% Step Time Lambda 3975000 79500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17240e+03 1.20138e+04 2.83216e+01 7.41728e+01 -8.99340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42469e+04 -1.51124e+04 -1.24005e+05 3.09273e+04 -9.30773e+04 Temperature Pressure (bar) Constr. rmsd 2.99323e+02 1.14974e+01 1.98723e-04 DD step 3979999 load imb.: force 10.3% Step Time Lambda 3980000 79600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81978e+03 1.21180e+04 1.11230e+01 4.81517e+01 -8.99212e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45187e+04 -1.52483e+04 -1.24691e+05 3.03328e+04 -9.43584e+04 Temperature Pressure (bar) Constr. rmsd 2.93568e+02 5.10584e+01 1.98056e-04 DD step 3984999 load imb.: force 9.8% Step Time Lambda 3985000 79700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99896e+03 1.21759e+04 1.76635e+01 4.81000e+01 -8.96974e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46143e+04 -1.52547e+04 -1.24326e+05 3.14091e+04 -9.29167e+04 Temperature Pressure (bar) Constr. rmsd 3.03985e+02 -6.41465e+01 1.92929e-04 DD step 3989999 load imb.: force 8.3% Step Time Lambda 3990000 79800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06301e+03 1.21724e+04 1.41647e+01 4.71569e+01 -8.99091e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44227e+04 -1.51197e+04 -1.24155e+05 3.14455e+04 -9.27092e+04 Temperature Pressure (bar) Constr. rmsd 3.04337e+02 -4.36768e+01 2.13468e-04 DD step 3994999 load imb.: force 7.8% Step Time Lambda 3995000 79900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29011e+03 1.18967e+04 1.23909e+01 9.43969e+01 -8.96140e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48097e+04 -1.53112e+04 -1.24441e+05 3.09990e+04 -9.34424e+04 Temperature Pressure (bar) Constr. rmsd 3.00016e+02 -2.02824e+01 1.90249e-04 DD step 3999999 load imb.: force 9.9% Step Time Lambda 4000000 80000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06825e+03 1.18738e+04 1.94947e+01 5.76505e+01 -8.98011e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41120e+04 -1.51100e+04 -1.24004e+05 3.11271e+04 -9.28769e+04 Temperature Pressure (bar) Constr. rmsd 3.01256e+02 -2.32735e+01 2.04954e-04 DD step 4004999 load imb.: force 9.7% Step Time Lambda 4005000 80100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03677e+03 1.19970e+04 1.80516e+01 5.97655e+01 -8.98806e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47419e+04 -1.51774e+04 -1.24688e+05 3.04635e+04 -9.42248e+04 Temperature Pressure (bar) Constr. rmsd 2.94834e+02 -3.68584e-01 1.97587e-04 DD step 4009999 load imb.: force 9.3% Step Time Lambda 4010000 80200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91935e+03 1.21104e+04 1.69049e+01 4.73597e+01 -9.02090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42519e+04 -1.51558e+04 -1.24523e+05 3.12826e+04 -9.32401e+04 Temperature Pressure (bar) Constr. rmsd 3.02761e+02 1.57916e+01 2.02339e-04 DD step 4014999 load imb.: force 10.0% Step Time Lambda 4015000 80300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10882e+03 1.20137e+04 1.15431e+01 4.20796e+01 -9.00231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43526e+04 -1.50376e+04 -1.24237e+05 3.11144e+04 -9.31227e+04 Temperature Pressure (bar) Constr. rmsd 3.01133e+02 4.42295e+00 2.06507e-04 DD step 4019999 load imb.: force 10.7% Step Time Lambda 4020000 80400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85003e+03 1.23170e+04 1.88281e+01 4.95470e+01 -8.95951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52104e+04 -1.51418e+04 -1.24712e+05 3.07970e+04 -9.39149e+04 Temperature Pressure (bar) Constr. rmsd 2.98061e+02 1.03390e+02 2.05375e-04 DD step 4024999 load imb.: force 9.0% Step Time Lambda 4025000 80500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03177e+03 1.17442e+04 1.61169e+01 6.24385e+01 -8.99707e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41161e+04 -1.50715e+04 -1.24304e+05 3.11568e+04 -9.31469e+04 Temperature Pressure (bar) Constr. rmsd 3.01544e+02 9.14627e+01 2.03900e-04 Writing checkpoint, step 4025065 at Thu Mar 5 05:15:54 2015 DD step 4029999 load imb.: force 9.2% Step Time Lambda 4030000 80600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00855e+03 1.20103e+04 1.13009e+01 5.85650e+01 -8.97305e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47629e+04 -1.50256e+04 -1.24430e+05 3.09134e+04 -9.35168e+04 Temperature Pressure (bar) Constr. rmsd 2.99188e+02 -5.31546e+01 1.90768e-04 DD step 4034999 load imb.: force 10.3% Step Time Lambda 4035000 80700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90090e+03 1.20799e+04 3.09338e+01 5.86059e+01 -9.01753e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43938e+04 -1.51692e+04 -1.24668e+05 3.09061e+04 -9.37619e+04 Temperature Pressure (bar) Constr. rmsd 2.99117e+02 1.28837e+01 2.03178e-04 DD step 4039999 load imb.: force 9.3% Step Time Lambda 4040000 80800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85286e+03 1.19252e+04 8.13343e+00 6.49266e+01 -8.98763e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47907e+04 -1.50204e+04 -1.24836e+05 3.05829e+04 -9.42534e+04 Temperature Pressure (bar) Constr. rmsd 2.95989e+02 1.71126e+02 2.17745e-04 DD step 4044999 load imb.: force 8.3% Step Time Lambda 4045000 80900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17996e+03 1.22567e+04 7.26378e+00 6.90651e+01 -9.02186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43728e+04 -1.52516e+04 -1.24330e+05 3.10289e+04 -9.33011e+04 Temperature Pressure (bar) Constr. rmsd 3.00306e+02 2.77870e-01 1.92015e-04 DD step 4049999 load imb.: force 8.2% Step Time Lambda 4050000 81000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29693e+03 1.19747e+04 2.24547e+01 6.17247e+01 -8.97144e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44653e+04 -1.51800e+04 -1.24004e+05 3.08564e+04 -9.31474e+04 Temperature Pressure (bar) Constr. rmsd 2.98636e+02 2.34367e+01 2.04560e-04 DD step 4054999 load imb.: force 10.0% Step Time Lambda 4055000 81100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16045e+03 1.18962e+04 2.80818e+01 5.72655e+01 -8.98760e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39732e+04 -1.51332e+04 -1.23841e+05 3.10681e+04 -9.27724e+04 Temperature Pressure (bar) Constr. rmsd 3.00685e+02 3.54609e+01 2.01180e-04 DD step 4059999 load imb.: force 10.4% Step Time Lambda 4060000 81200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32517e+03 1.21567e+04 1.47146e+01 6.58791e+01 -8.98285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42142e+04 -1.53764e+04 -1.23857e+05 3.14130e+04 -9.24436e+04 Temperature Pressure (bar) Constr. rmsd 3.04023e+02 -2.10876e+01 2.02323e-04 DD step 4064999 load imb.: force 9.1% Step Time Lambda 4065000 81300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09258e+03 1.19278e+04 2.50594e+01 4.64219e+01 -9.02646e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38873e+04 -1.51616e+04 -1.24222e+05 3.08460e+04 -9.33756e+04 Temperature Pressure (bar) Constr. rmsd 2.98535e+02 -7.51390e+01 2.10493e-04 DD step 4069999 load imb.: force 10.1% Step Time Lambda 4070000 81400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27961e+03 1.20799e+04 9.75449e+00 5.38538e+01 -9.00747e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41074e+04 -1.52272e+04 -1.23986e+05 3.17264e+04 -9.22598e+04 Temperature Pressure (bar) Constr. rmsd 3.07056e+02 6.86617e+01 2.00049e-04 DD step 4074999 load imb.: force 10.7% Step Time Lambda 4075000 81500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04190e+03 1.20226e+04 2.04222e+01 6.56099e+01 -8.93958e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49217e+04 -1.50604e+04 -1.24227e+05 3.13665e+04 -9.28609e+04 Temperature Pressure (bar) Constr. rmsd 3.03572e+02 8.29390e+01 2.07352e-04 DD step 4079999 load imb.: force 10.3% Step Time Lambda 4080000 81600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93825e+03 1.20561e+04 1.46199e+01 3.45057e+01 -8.97935e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49452e+04 -1.51422e+04 -1.24837e+05 3.05951e+04 -9.42424e+04 Temperature Pressure (bar) Constr. rmsd 2.96107e+02 -9.46086e+00 1.95373e-04 DD step 4084999 load imb.: force 11.2% Step Time Lambda 4085000 81700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05283e+03 1.20483e+04 3.12665e+01 5.55241e+01 -8.91788e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50420e+04 -1.52133e+04 -1.24246e+05 3.08855e+04 -9.33606e+04 Temperature Pressure (bar) Constr. rmsd 2.98918e+02 -1.18149e+01 2.04562e-04 DD step 4089999 load imb.: force 11.1% Step Time Lambda 4090000 81800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90586e+03 1.20999e+04 1.69533e+01 5.02977e+01 -8.99651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46694e+04 -1.52278e+04 -1.24789e+05 3.06058e+04 -9.41834e+04 Temperature Pressure (bar) Constr. rmsd 2.96211e+02 2.61581e+01 2.00452e-04 DD step 4094999 load imb.: force 11.7% Step Time Lambda 4095000 81900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19398e+03 1.21645e+04 1.24262e+01 5.36888e+01 -8.99837e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45618e+04 -1.52409e+04 -1.24362e+05 3.10435e+04 -9.33182e+04 Temperature Pressure (bar) Constr. rmsd 3.00447e+02 9.81922e+01 1.97024e-04 DD step 4099999 load imb.: force 11.0% Step Time Lambda 4100000 82000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06995e+03 1.22188e+04 7.71680e+00 6.27987e+01 -9.02789e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45039e+04 -1.53213e+04 -1.24745e+05 3.11351e+04 -9.36097e+04 Temperature Pressure (bar) Constr. rmsd 3.01333e+02 -5.78166e+01 1.93196e-04 Writing checkpoint, step 4101255 at Thu Mar 5 05:30:54 2015 DD step 4104999 load imb.: force 11.6% Step Time Lambda 4105000 82100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18571e+03 1.20051e+04 1.84409e+01 5.59665e+01 -8.96120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43795e+04 -1.51672e+04 -1.23893e+05 3.07713e+04 -9.31222e+04 Temperature Pressure (bar) Constr. rmsd 2.97812e+02 -7.18780e+00 1.88721e-04 DD step 4109999 load imb.: force 10.5% Step Time Lambda 4110000 82200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95667e+03 1.18768e+04 1.03932e+01 5.70528e+01 -9.04460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42841e+04 -1.51195e+04 -1.24949e+05 3.11161e+04 -9.38326e+04 Temperature Pressure (bar) Constr. rmsd 3.01149e+02 2.25011e+01 1.97611e-04 DD step 4114999 load imb.: force 8.8% Step Time Lambda 4115000 82300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98786e+03 1.21843e+04 1.69526e+01 6.53229e+01 -9.04497e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46411e+04 -1.51541e+04 -1.24990e+05 3.10456e+04 -9.39449e+04 Temperature Pressure (bar) Constr. rmsd 3.00467e+02 9.44537e+01 1.88318e-04 DD step 4119999 load imb.: force 9.5% Step Time Lambda 4120000 82400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01580e+03 1.19537e+04 8.25051e+00 4.60672e+01 -9.03381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39955e+04 -1.51332e+04 -1.24443e+05 3.08014e+04 -9.36415e+04 Temperature Pressure (bar) Constr. rmsd 2.98104e+02 -3.56902e+01 1.95326e-04 DD step 4124999 load imb.: force 11.0% Step Time Lambda 4125000 82500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12624e+03 1.19980e+04 2.34547e+01 4.57443e+01 -9.01136e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43700e+04 -1.52345e+04 -1.24525e+05 3.12231e+04 -9.33016e+04 Temperature Pressure (bar) Constr. rmsd 3.02185e+02 -4.51578e+01 1.94640e-04 DD step 4129999 load imb.: force 10.8% Step Time Lambda 4130000 82600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16615e+03 1.20783e+04 1.30390e+01 4.40671e+01 -8.94711e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46407e+04 -1.51589e+04 -1.23969e+05 3.06134e+04 -9.33557e+04 Temperature Pressure (bar) Constr. rmsd 2.96284e+02 4.85568e+01 1.90136e-04 DD step 4134999 load imb.: force 10.3% Step Time Lambda 4135000 82700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16280e+03 1.20599e+04 3.29435e+01 5.36741e+01 -8.98469e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48663e+04 -1.51128e+04 -1.24517e+05 3.08836e+04 -9.36331e+04 Temperature Pressure (bar) Constr. rmsd 2.98899e+02 -2.85596e+01 1.95348e-04 DD step 4139999 load imb.: force 9.6% Step Time Lambda 4140000 82800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90478e+03 1.21292e+04 1.48046e+01 6.76032e+01 -9.02729e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48179e+04 -1.53118e+04 -1.25286e+05 3.14517e+04 -9.38345e+04 Temperature Pressure (bar) Constr. rmsd 3.04398e+02 4.26904e+00 1.94425e-04 DD step 4144999 load imb.: force 8.3% Step Time Lambda 4145000 82900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97483e+03 1.22677e+04 2.47381e+01 4.76665e+01 -8.98664e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41467e+04 -1.51996e+04 -1.23898e+05 3.14424e+04 -9.24554e+04 Temperature Pressure (bar) Constr. rmsd 3.04307e+02 -4.56533e+01 1.96226e-04 DD step 4149999 load imb.: force 9.5% Step Time Lambda 4150000 83000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22234e+03 1.19309e+04 1.74273e+01 4.12785e+01 -9.01060e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49361e+04 -1.51643e+04 -1.24994e+05 3.05818e+04 -9.44126e+04 Temperature Pressure (bar) Constr. rmsd 2.95978e+02 2.91863e+01 1.96355e-04 DD step 4154999 load imb.: force 9.4% Step Time Lambda 4155000 83100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13040e+03 1.21105e+04 2.53835e+01 5.96017e+01 -8.98648e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47075e+04 -1.52365e+04 -1.24483e+05 3.11282e+04 -9.33547e+04 Temperature Pressure (bar) Constr. rmsd 3.01267e+02 2.03385e+01 1.98563e-04 DD step 4159999 load imb.: force 10.3% Step Time Lambda 4160000 83200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98783e+03 1.20564e+04 9.44296e+00 7.65713e+01 -9.00100e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40558e+04 -1.50707e+04 -1.24006e+05 3.08579e+04 -9.31483e+04 Temperature Pressure (bar) Constr. rmsd 2.98650e+02 3.17783e+01 2.04689e-04 DD step 4164999 load imb.: force 8.7% Step Time Lambda 4165000 83300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03679e+03 1.21112e+04 2.89572e+01 6.46108e+01 -9.00659e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39981e+04 -1.50057e+04 -1.23828e+05 3.08272e+04 -9.30009e+04 Temperature Pressure (bar) Constr. rmsd 2.98354e+02 -7.99427e+01 2.05914e-04 DD step 4169999 load imb.: force 10.1% Step Time Lambda 4170000 83400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06451e+03 1.18974e+04 6.95425e+00 5.49765e+01 -9.03213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49141e+04 -1.49885e+04 -1.25200e+05 3.10767e+04 -9.41234e+04 Temperature Pressure (bar) Constr. rmsd 3.00768e+02 -4.19560e+01 2.07935e-04 DD step 4174999 load imb.: force 9.4% Step Time Lambda 4175000 83500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93226e+03 1.20133e+04 1.42897e+01 6.31004e+01 -8.98552e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46470e+04 -1.51206e+04 -1.24600e+05 3.07668e+04 -9.38331e+04 Temperature Pressure (bar) Constr. rmsd 2.97769e+02 4.25002e+01 1.90303e-04 Writing checkpoint, step 4179875 at Thu Mar 5 05:45:54 2015 DD step 4179999 load imb.: force 10.7% Step Time Lambda 4180000 83600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06268e+03 1.18318e+04 1.21817e+01 4.86501e+01 -8.98058e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41859e+04 -1.50283e+04 -1.24065e+05 3.09483e+04 -9.31163e+04 Temperature Pressure (bar) Constr. rmsd 2.99526e+02 7.28714e+01 1.85333e-04 DD step 4184999 load imb.: force 10.3% Step Time Lambda 4185000 83700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11767e+03 1.18411e+04 1.23817e+01 6.07528e+01 -8.99744e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43715e+04 -1.51864e+04 -1.24500e+05 3.08142e+04 -9.36863e+04 Temperature Pressure (bar) Constr. rmsd 2.98227e+02 2.95504e+01 2.06238e-04 DD step 4189999 load imb.: force 9.8% Step Time Lambda 4190000 83800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02243e+03 1.18848e+04 1.13446e+01 5.99318e+01 -9.00922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46283e+04 -1.49957e+04 -1.24738e+05 3.08895e+04 -9.38482e+04 Temperature Pressure (bar) Constr. rmsd 2.98956e+02 2.31208e+02 2.09281e-04 DD step 4194999 load imb.: force 9.8% Step Time Lambda 4195000 83900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21545e+03 1.18942e+04 2.09954e+01 7.23815e+01 -9.04031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42644e+04 -1.51124e+04 -1.24577e+05 3.08257e+04 -9.37512e+04 Temperature Pressure (bar) Constr. rmsd 2.98339e+02 7.04436e+01 1.97874e-04 DD step 4199999 load imb.: force 8.6% Step Time Lambda 4200000 84000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03878e+03 1.18079e+04 1.50936e+01 4.60161e+01 -9.00054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39864e+04 -1.49369e+04 -1.24021e+05 3.12270e+04 -9.27939e+04 Temperature Pressure (bar) Constr. rmsd 3.02223e+02 2.27652e+01 2.10943e-04 DD step 4204999 load imb.: force 9.2% Step Time Lambda 4205000 84100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14626e+03 1.18968e+04 1.36059e+01 3.87497e+01 -9.05704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43740e+04 -1.50763e+04 -1.24925e+05 3.12588e+04 -9.36664e+04 Temperature Pressure (bar) Constr. rmsd 3.02531e+02 6.28905e+01 1.97873e-04 DD step 4209999 load imb.: force 8.3% Step Time Lambda 4210000 84200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06232e+03 1.20330e+04 8.71230e+00 5.68609e+01 -8.97391e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43085e+04 -1.51135e+04 -1.24000e+05 3.10112e+04 -9.29890e+04 Temperature Pressure (bar) Constr. rmsd 3.00134e+02 -3.52509e+01 1.99146e-04 DD step 4214999 load imb.: force 9.4% Step Time Lambda 4215000 84300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02431e+03 1.19793e+04 1.04955e+01 6.22900e+01 -8.99924e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44814e+04 -1.51186e+04 -1.24516e+05 3.11098e+04 -9.34062e+04 Temperature Pressure (bar) Constr. rmsd 3.01089e+02 4.44429e+00 1.87761e-04 DD step 4219999 load imb.: force 9.8% Step Time Lambda 4220000 84400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01536e+03 1.21598e+04 9.96966e+00 8.43151e+01 -9.02299e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44810e+04 -1.52380e+04 -1.24679e+05 3.11694e+04 -9.35101e+04 Temperature Pressure (bar) Constr. rmsd 3.01665e+02 1.12551e+01 1.90356e-04 DD step 4224999 load imb.: force 8.9% Step Time Lambda 4225000 84500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02017e+03 1.19828e+04 9.13833e+00 3.13691e+01 -8.96304e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40447e+04 -1.50288e+04 -1.23660e+05 3.11489e+04 -9.25115e+04 Temperature Pressure (bar) Constr. rmsd 3.01467e+02 -6.01515e+01 1.96342e-04 DD step 4229999 load imb.: force 10.2% Step Time Lambda 4230000 84600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04528e+03 1.22939e+04 1.37651e+01 6.48634e+01 -8.96754e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43716e+04 -1.51844e+04 -1.23814e+05 3.14692e+04 -9.23444e+04 Temperature Pressure (bar) Constr. rmsd 3.04567e+02 3.54818e+01 2.05646e-04 DD step 4234999 load imb.: force 10.7% Step Time Lambda 4235000 84700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88293e+03 1.19145e+04 1.46642e+01 7.95674e+01 -8.94832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42408e+04 -1.48662e+04 -1.23699e+05 3.07556e+04 -9.29430e+04 Temperature Pressure (bar) Constr. rmsd 2.97661e+02 -5.55577e+01 1.94008e-04 DD step 4239999 load imb.: force 8.4% Step Time Lambda 4240000 84800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93363e+03 1.22162e+04 2.72187e+01 5.64346e+01 -8.96570e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48178e+04 -1.51518e+04 -1.24393e+05 3.03455e+04 -9.40476e+04 Temperature Pressure (bar) Constr. rmsd 2.93692e+02 1.23640e+02 1.95362e-04 DD step 4244999 load imb.: force 12.4% Step Time Lambda 4245000 84900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07843e+03 1.20639e+04 2.67141e+01 6.01501e+01 -8.97810e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46076e+04 -1.51876e+04 -1.24347e+05 3.03710e+04 -9.39761e+04 Temperature Pressure (bar) Constr. rmsd 2.93939e+02 -2.96896e+01 1.93719e-04 DD step 4249999 load imb.: force 10.0% Step Time Lambda 4250000 85000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02673e+03 1.18711e+04 2.83698e+01 6.00186e+01 -8.96904e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39645e+04 -1.48952e+04 -1.23564e+05 3.11507e+04 -9.24131e+04 Temperature Pressure (bar) Constr. rmsd 3.01485e+02 9.01748e+01 1.95318e-04 Writing checkpoint, step 4252390 at Thu Mar 5 06:00:54 2015 DD step 4254999 load imb.: force 8.7% Step Time Lambda 4255000 85100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00028e+03 1.19950e+04 3.19407e+01 8.29406e+01 -9.01964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43165e+04 -1.52309e+04 -1.24634e+05 3.09954e+04 -9.36382e+04 Temperature Pressure (bar) Constr. rmsd 2.99981e+02 6.87441e+01 1.98040e-04 DD step 4259999 load imb.: force 10.6% Step Time Lambda 4260000 85200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90010e+03 1.18115e+04 4.76215e+00 5.42869e+01 -9.00377e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39127e+04 -1.50403e+04 -1.24220e+05 3.07272e+04 -9.34928e+04 Temperature Pressure (bar) Constr. rmsd 2.97386e+02 2.69423e+01 1.95680e-04 DD step 4264999 load imb.: force 9.7% Step Time Lambda 4265000 85300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13027e+03 1.22383e+04 5.84203e+00 6.31344e+01 -8.96333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47535e+04 -1.52415e+04 -1.24191e+05 3.16385e+04 -9.25523e+04 Temperature Pressure (bar) Constr. rmsd 3.06206e+02 1.92548e+01 2.12497e-04 DD step 4269999 load imb.: force 8.4% Step Time Lambda 4270000 85400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95912e+03 1.20039e+04 2.22116e+01 5.15169e+01 -9.03765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36116e+04 -1.50599e+04 -1.24011e+05 3.09633e+04 -9.30479e+04 Temperature Pressure (bar) Constr. rmsd 2.99671e+02 -1.79037e+01 1.96647e-04 DD step 4274999 load imb.: force 9.4% Step Time Lambda 4275000 85500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02142e+03 1.21186e+04 2.98855e+01 6.72819e+01 -9.00796e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49027e+04 -1.52140e+04 -1.24959e+05 3.08240e+04 -9.41351e+04 Temperature Pressure (bar) Constr. rmsd 2.98322e+02 -2.07138e+01 1.98103e-04 DD step 4279999 load imb.: force 11.0% Step Time Lambda 4280000 85600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95366e+03 1.21833e+04 1.22760e+01 9.36511e+01 -8.99860e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45623e+04 -1.53278e+04 -1.24633e+05 3.14869e+04 -9.31464e+04 Temperature Pressure (bar) Constr. rmsd 3.04738e+02 -1.25212e+01 2.02119e-04 DD step 4284999 load imb.: force 9.4% Step Time Lambda 4285000 85700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05001e+03 1.20470e+04 1.19535e+01 5.62676e+01 -8.99930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42526e+04 -1.52044e+04 -1.24285e+05 3.07445e+04 -9.35402e+04 Temperature Pressure (bar) Constr. rmsd 2.97553e+02 -4.62985e+01 2.04178e-04 DD step 4289999 load imb.: force 10.1% Step Time Lambda 4290000 85800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03317e+03 1.21078e+04 1.69887e+01 6.21813e+01 -9.07820e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40059e+04 -1.50484e+04 -1.24616e+05 3.07871e+04 -9.38292e+04 Temperature Pressure (bar) Constr. rmsd 2.97965e+02 -5.85307e+01 1.92686e-04 DD step 4294999 load imb.: force 9.9% Step Time Lambda 4295000 85900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94471e+03 1.21102e+04 1.90975e+01 7.63673e+01 -8.97811e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43976e+04 -1.52533e+04 -1.24282e+05 3.11872e+04 -9.30945e+04 Temperature Pressure (bar) Constr. rmsd 3.01838e+02 -5.09925e+01 1.90542e-04 DD step 4299999 load imb.: force 9.2% Step Time Lambda 4300000 86000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09706e+03 1.20568e+04 1.64636e+01 4.27663e+01 -8.99289e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49506e+04 -1.52555e+04 -1.24922e+05 3.07730e+04 -9.41490e+04 Temperature Pressure (bar) Constr. rmsd 2.97829e+02 5.32287e+01 2.03118e-04 DD step 4304999 load imb.: force 9.9% Step Time Lambda 4305000 86100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.33706e+03 1.19485e+04 5.89578e+00 4.99349e+01 -8.98558e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42322e+04 -1.52240e+04 -1.23971e+05 3.10700e+04 -9.29006e+04 Temperature Pressure (bar) Constr. rmsd 3.00704e+02 9.09175e+01 1.96577e-04 DD step 4309999 load imb.: force 9.4% Step Time Lambda 4310000 86200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11107e+03 1.21147e+04 1.59412e+01 4.87011e+01 -8.98565e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44168e+04 -1.51653e+04 -1.24148e+05 3.12094e+04 -9.29388e+04 Temperature Pressure (bar) Constr. rmsd 3.02052e+02 7.62843e+01 1.96276e-04 DD step 4314999 load imb.: force 10.0% Step Time Lambda 4315000 86300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15845e+03 1.20355e+04 4.13096e+00 5.77121e+01 -9.02523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39306e+04 -1.50789e+04 -1.24006e+05 3.12828e+04 -9.27231e+04 Temperature Pressure (bar) Constr. rmsd 3.02763e+02 -2.48007e+01 2.07638e-04 DD step 4319999 load imb.: force 10.2% Step Time Lambda 4320000 86400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12022e+03 1.20275e+04 1.30048e+01 6.29546e+01 -8.99979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41789e+04 -1.51403e+04 -1.24093e+05 3.13246e+04 -9.27689e+04 Temperature Pressure (bar) Constr. rmsd 3.03167e+02 9.80795e+01 1.96471e-04 DD step 4324999 load imb.: force 9.6% Step Time Lambda 4325000 86500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14465e+03 1.17517e+04 1.93041e+01 5.59916e+01 -8.97541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40341e+04 -1.50968e+04 -1.23913e+05 3.10555e+04 -9.28579e+04 Temperature Pressure (bar) Constr. rmsd 3.00563e+02 2.31632e+01 2.01518e-04 Writing checkpoint, step 4326790 at Thu Mar 5 06:15:54 2015 DD step 4329999 load imb.: force 9.3% Step Time Lambda 4330000 86600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07793e+03 1.19690e+04 3.22775e+01 5.36325e+01 -8.98281e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44142e+04 -1.50652e+04 -1.24175e+05 3.10791e+04 -9.30956e+04 Temperature Pressure (bar) Constr. rmsd 3.00792e+02 -8.54347e+00 1.89310e-04 DD step 4334999 load imb.: force 8.6% Step Time Lambda 4335000 86700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08130e+03 1.22805e+04 2.41242e+01 7.19174e+01 -9.05839e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49030e+04 -1.51848e+04 -1.25214e+05 3.11456e+04 -9.40683e+04 Temperature Pressure (bar) Constr. rmsd 3.01435e+02 -6.92941e+01 1.91121e-04 DD step 4339999 load imb.: force 9.2% Step Time Lambda 4340000 86800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94670e+03 1.22481e+04 1.08529e+01 5.86286e+01 -9.03167e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40628e+04 -1.52432e+04 -1.24358e+05 3.16553e+04 -9.27032e+04 Temperature Pressure (bar) Constr. rmsd 3.06368e+02 -2.01374e+01 1.96023e-04 DD step 4344999 load imb.: force 11.1% Step Time Lambda 4345000 86900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00495e+03 1.20504e+04 1.67837e+01 4.49337e+01 -8.95336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34466e+04 -1.50624e+04 -1.22926e+05 3.08361e+04 -9.20895e+04 Temperature Pressure (bar) Constr. rmsd 2.98439e+02 -3.21462e+01 2.17290e-04 DD step 4349999 load imb.: force 9.3% Step Time Lambda 4350000 87000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88605e+03 1.22002e+04 2.90417e+00 4.25325e+01 -8.96704e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45137e+04 -1.52290e+04 -1.24282e+05 3.14553e+04 -9.28263e+04 Temperature Pressure (bar) Constr. rmsd 3.04432e+02 2.28752e+00 2.02853e-04 DD step 4354999 load imb.: force 9.4% Step Time Lambda 4355000 87100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03641e+03 1.20211e+04 1.62575e+01 5.39678e+01 -9.00682e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42978e+04 -1.50977e+04 -1.24336e+05 3.13740e+04 -9.29620e+04 Temperature Pressure (bar) Constr. rmsd 3.03646e+02 9.19455e+01 2.12838e-04 DD step 4359999 load imb.: force 8.6% Step Time Lambda 4360000 87200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88645e+03 1.18996e+04 8.33804e+00 5.81316e+01 -8.99631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40863e+04 -1.49873e+04 -1.24184e+05 3.11847e+04 -9.29995e+04 Temperature Pressure (bar) Constr. rmsd 3.01813e+02 -5.96404e+01 2.08432e-04 DD step 4364999 load imb.: force 8.6% Step Time Lambda 4365000 87300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98323e+03 1.21239e+04 1.15527e+01 5.42323e+01 -9.00422e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43392e+04 -1.51886e+04 -1.24397e+05 3.10488e+04 -9.33482e+04 Temperature Pressure (bar) Constr. rmsd 3.00499e+02 6.96160e+01 2.01021e-04 DD step 4369999 load imb.: force 10.0% Step Time Lambda 4370000 87400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03524e+03 1.23217e+04 1.82249e+01 5.98817e+01 -8.96147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49889e+04 -1.52245e+04 -1.24393e+05 3.07558e+04 -9.36372e+04 Temperature Pressure (bar) Constr. rmsd 2.97663e+02 1.90408e+00 2.10233e-04 DD step 4374999 load imb.: force 9.2% Step Time Lambda 4375000 87500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05740e+03 1.21134e+04 3.02577e+01 7.11172e+01 -8.98581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48147e+04 -1.52108e+04 -1.24611e+05 3.09265e+04 -9.36849e+04 Temperature Pressure (bar) Constr. rmsd 2.99315e+02 8.35109e+01 2.04316e-04 DD step 4379999 load imb.: force 10.1% Step Time Lambda 4380000 87600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95423e+03 1.20687e+04 2.46122e+01 6.73697e+01 -8.94966e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43455e+04 -1.51064e+04 -1.23834e+05 3.09826e+04 -9.28509e+04 Temperature Pressure (bar) Constr. rmsd 2.99858e+02 -3.81057e+01 1.92167e-04 DD step 4384999 load imb.: force 11.3% Step Time Lambda 4385000 87700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12514e+03 1.21281e+04 7.85688e+00 5.77180e+01 -9.01742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44162e+04 -1.52985e+04 -1.24570e+05 3.08598e+04 -9.37104e+04 Temperature Pressure (bar) Constr. rmsd 2.98668e+02 -1.71747e+01 1.89430e-04 DD step 4389999 load imb.: force 10.8% Step Time Lambda 4390000 87800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90912e+03 1.21160e+04 8.21077e+00 6.01056e+01 -8.95015e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43131e+04 -1.51314e+04 -1.23853e+05 3.10087e+04 -9.28439e+04 Temperature Pressure (bar) Constr. rmsd 3.00110e+02 1.77845e+01 1.99557e-04 DD step 4394999 load imb.: force 10.8% Step Time Lambda 4395000 87900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.29653e+03 1.17432e+04 1.54603e+01 5.30231e+01 -9.00964e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34197e+04 -1.50652e+04 -1.23473e+05 3.10314e+04 -9.24417e+04 Temperature Pressure (bar) Constr. rmsd 3.00330e+02 4.57758e+01 1.99454e-04 DD step 4399999 load imb.: force 9.6% Step Time Lambda 4400000 88000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06831e+03 1.21905e+04 9.62774e+00 6.42890e+01 -8.98821e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49281e+04 -1.52028e+04 -1.24680e+05 3.09853e+04 -9.36951e+04 Temperature Pressure (bar) Constr. rmsd 2.99884e+02 7.63117e+01 1.88467e-04 DD step 4404999 load imb.: force 8.8% Step Time Lambda 4405000 88100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12039e+03 1.19052e+04 1.45224e+01 3.96464e+01 -9.03326e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45303e+04 -1.49920e+04 -1.24775e+05 3.10700e+04 -9.37052e+04 Temperature Pressure (bar) Constr. rmsd 3.00703e+02 8.45725e+01 1.81959e-04 Writing checkpoint, step 4405500 at Thu Mar 5 06:30:54 2015 DD step 4409999 load imb.: force 8.6% Step Time Lambda 4410000 88200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97883e+03 1.20977e+04 1.33632e+01 7.00542e+01 -9.02901e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49396e+04 -1.50821e+04 -1.25152e+05 3.11971e+04 -9.39548e+04 Temperature Pressure (bar) Constr. rmsd 3.01933e+02 2.02972e+01 2.05213e-04 DD step 4414999 load imb.: force 9.5% Step Time Lambda 4415000 88300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03133e+03 1.20138e+04 1.79509e+01 5.35486e+01 -8.95261e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47300e+04 -1.50775e+04 -1.24217e+05 3.09339e+04 -9.32830e+04 Temperature Pressure (bar) Constr. rmsd 2.99386e+02 2.44993e+01 2.03876e-04 DD step 4419999 load imb.: force 10.6% Step Time Lambda 4420000 88400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17287e+03 1.19337e+04 8.74525e+00 4.47348e+01 -9.01323e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47378e+04 -1.51655e+04 -1.24875e+05 3.10469e+04 -9.38285e+04 Temperature Pressure (bar) Constr. rmsd 3.00480e+02 9.92352e+00 2.02875e-04 DD step 4424999 load imb.: force 8.9% Step Time Lambda 4425000 88500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98561e+03 1.20954e+04 1.43063e+01 5.18885e+01 -8.97848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49154e+04 -1.51973e+04 -1.24750e+05 3.07256e+04 -9.40247e+04 Temperature Pressure (bar) Constr. rmsd 2.97370e+02 3.71417e+01 1.93148e-04 DD step 4429999 load imb.: force 10.9% Step Time Lambda 4430000 88600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16950e+03 1.22700e+04 2.60313e+01 6.81914e+01 -9.04259e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48238e+04 -1.52771e+04 -1.24993e+05 3.06721e+04 -9.43210e+04 Temperature Pressure (bar) Constr. rmsd 2.96852e+02 3.54933e+00 1.93914e-04 DD step 4434999 load imb.: force 9.4% Step Time Lambda 4435000 88700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98531e+03 1.21049e+04 1.35002e+01 5.72198e+01 -8.97915e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41910e+04 -1.51907e+04 -1.24012e+05 3.08661e+04 -9.31462e+04 Temperature Pressure (bar) Constr. rmsd 2.98730e+02 -9.88507e+01 1.95773e-04 DD step 4439999 load imb.: force 9.8% Step Time Lambda 4440000 88800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06644e+03 1.21256e+04 9.77399e+00 6.95573e+01 -8.98920e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44110e+04 -1.51110e+04 -1.24143e+05 3.12830e+04 -9.28597e+04 Temperature Pressure (bar) Constr. rmsd 3.02765e+02 -1.97127e+01 1.99626e-04 DD step 4444999 load imb.: force 10.5% Step Time Lambda 4445000 88900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15539e+03 1.21168e+04 1.34731e+01 3.79139e+01 -8.92575e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54585e+04 -1.52723e+04 -1.24665e+05 3.13709e+04 -9.32938e+04 Temperature Pressure (bar) Constr. rmsd 3.03615e+02 1.75437e+02 2.07578e-04 DD step 4449999 load imb.: force 9.4% Step Time Lambda 4450000 89000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02704e+03 1.20523e+04 2.60330e+01 6.17578e+01 -9.00369e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42423e+04 -1.52522e+04 -1.24364e+05 3.09496e+04 -9.34148e+04 Temperature Pressure (bar) Constr. rmsd 2.99538e+02 -4.04088e+01 1.90584e-04 DD step 4454999 load imb.: force 10.6% Step Time Lambda 4455000 89100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07722e+03 1.21098e+04 2.56991e+01 7.92858e+01 -8.96702e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42355e+04 -1.51554e+04 -1.23769e+05 3.13466e+04 -9.24224e+04 Temperature Pressure (bar) Constr. rmsd 3.03380e+02 1.45615e+00 2.01107e-04 DD step 4459999 load imb.: force 9.4% Step Time Lambda 4460000 89200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07174e+03 1.20930e+04 3.11517e+01 4.93483e+01 -9.04061e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41046e+04 -1.52030e+04 -1.24469e+05 3.06894e+04 -9.37792e+04 Temperature Pressure (bar) Constr. rmsd 2.97020e+02 -1.11539e+02 1.98562e-04 DD step 4464999 load imb.: force 9.1% Step Time Lambda 4465000 89300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12911e+03 1.18957e+04 9.47875e+00 5.95291e+01 -8.98581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44004e+04 -1.50772e+04 -1.24242e+05 3.11063e+04 -9.31355e+04 Temperature Pressure (bar) Constr. rmsd 3.01055e+02 -3.49424e+01 1.99466e-04 DD step 4469999 load imb.: force 8.5% Step Time Lambda 4470000 89400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04081e+03 1.21005e+04 1.78415e+01 4.97849e+01 -9.02357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41328e+04 -1.51154e+04 -1.24275e+05 3.12205e+04 -9.30544e+04 Temperature Pressure (bar) Constr. rmsd 3.02160e+02 -2.64457e+01 2.04361e-04 DD step 4474999 load imb.: force 10.1% Step Time Lambda 4475000 89500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99223e+03 1.21555e+04 5.93558e+00 5.23662e+01 -9.00052e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44188e+04 -1.51314e+04 -1.24349e+05 3.06856e+04 -9.36638e+04 Temperature Pressure (bar) Constr. rmsd 2.96983e+02 1.12737e+02 2.08552e-04 DD step 4479999 load imb.: force 8.4% Step Time Lambda 4480000 89600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14807e+03 1.22321e+04 1.24878e+01 6.61956e+01 -8.96164e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54250e+04 -1.52800e+04 -1.24863e+05 3.16749e+04 -9.31876e+04 Temperature Pressure (bar) Constr. rmsd 3.06558e+02 9.32886e+01 2.01872e-04 DD step 4484999 load imb.: force 11.2% Step Time Lambda 4485000 89700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23473e+03 1.19742e+04 2.03522e+01 7.10611e+01 -9.03466e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44816e+04 -1.51004e+04 -1.24628e+05 3.09379e+04 -9.36903e+04 Temperature Pressure (bar) Constr. rmsd 2.99425e+02 -2.37371e+01 1.96362e-04 Writing checkpoint, step 4485335 at Thu Mar 5 06:45:54 2015 DD step 4489999 load imb.: force 8.9% Step Time Lambda 4490000 89800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.28145e+03 1.21119e+04 1.50371e+01 5.77489e+01 -8.99930e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46360e+04 -1.52344e+04 -1.24397e+05 3.05357e+04 -9.38615e+04 Temperature Pressure (bar) Constr. rmsd 2.95532e+02 -6.68155e+01 1.87252e-04 DD step 4494999 load imb.: force 8.6% Step Time Lambda 4495000 89900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05076e+03 1.22109e+04 1.54160e+01 5.33685e+01 -8.95007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51012e+04 -1.52284e+04 -1.24500e+05 3.11548e+04 -9.33451e+04 Temperature Pressure (bar) Constr. rmsd 3.01524e+02 4.16823e+01 1.94451e-04 DD step 4499999 load imb.: force 9.5% Step Time Lambda 4500000 90000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97291e+03 1.21840e+04 1.77754e+01 7.70544e+01 -9.05776e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44445e+04 -1.51545e+04 -1.24925e+05 3.08800e+04 -9.40449e+04 Temperature Pressure (bar) Constr. rmsd 2.98864e+02 -4.99269e+01 1.95735e-04 DD step 4504999 load imb.: force 11.5% Step Time Lambda 4505000 90100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12494e+03 1.21192e+04 2.02346e+01 8.16104e+01 -9.04589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42958e+04 -1.52087e+04 -1.24617e+05 3.10682e+04 -9.35491e+04 Temperature Pressure (bar) Constr. rmsd 3.00686e+02 3.94375e+00 1.94594e-04 DD step 4509999 load imb.: force 10.6% Step Time Lambda 4510000 90200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15980e+03 1.20645e+04 2.38073e+01 6.24834e+01 -9.00366e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44784e+04 -1.53118e+04 -1.24516e+05 3.12836e+04 -9.32327e+04 Temperature Pressure (bar) Constr. rmsd 3.02771e+02 2.42140e+01 1.90076e-04 DD step 4514999 load imb.: force 9.7% Step Time Lambda 4515000 90300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87880e+03 1.23056e+04 1.56340e+01 6.59846e+01 -8.99138e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43710e+04 -1.51822e+04 -1.24201e+05 3.11774e+04 -9.30235e+04 Temperature Pressure (bar) Constr. rmsd 3.01743e+02 -5.50245e+01 1.94786e-04 DD step 4519999 load imb.: force 9.2% Step Time Lambda 4520000 90400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08028e+03 1.22720e+04 1.05022e+01 5.17477e+01 -8.96694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49278e+04 -1.52164e+04 -1.24399e+05 3.09110e+04 -9.34881e+04 Temperature Pressure (bar) Constr. rmsd 2.99164e+02 -5.71288e+01 1.90695e-04 DD step 4524999 load imb.: force 11.3% Step Time Lambda 4525000 90500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95378e+03 1.20173e+04 1.81254e+01 3.87723e+01 -8.97381e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40824e+04 -1.51549e+04 -1.23948e+05 3.10732e+04 -9.28744e+04 Temperature Pressure (bar) Constr. rmsd 3.00734e+02 2.51602e+01 2.01175e-04 DD step 4529999 load imb.: force 10.5% Step Time Lambda 4530000 90600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97067e+03 1.20000e+04 3.57072e+01 5.66512e+01 -9.06318e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44866e+04 -1.52191e+04 -1.25274e+05 3.08223e+04 -9.44522e+04 Temperature Pressure (bar) Constr. rmsd 2.98306e+02 -3.37321e+01 2.07823e-04 DD step 4534999 load imb.: force 10.1% Step Time Lambda 4535000 90700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94871e+03 1.21212e+04 1.18430e+01 5.13424e+01 -9.01818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47218e+04 -1.51581e+04 -1.24929e+05 3.10075e+04 -9.39211e+04 Temperature Pressure (bar) Constr. rmsd 3.00098e+02 -6.66287e+01 1.93661e-04 DD step 4539999 load imb.: force 12.2% Step Time Lambda 4540000 90800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95999e+03 1.21790e+04 2.59061e+01 4.79093e+01 -9.06517e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42738e+04 -1.52208e+04 -1.24933e+05 3.12601e+04 -9.36733e+04 Temperature Pressure (bar) Constr. rmsd 3.02543e+02 -9.13786e+01 1.93015e-04 DD step 4544999 load imb.: force 10.2% Step Time Lambda 4545000 90900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93240e+03 1.20844e+04 1.70006e+01 8.02883e+01 -9.04216e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39479e+04 -1.51275e+04 -1.24383e+05 3.13765e+04 -9.30063e+04 Temperature Pressure (bar) Constr. rmsd 3.03670e+02 -7.87039e+01 2.04624e-04 DD step 4549999 load imb.: force 10.9% Step Time Lambda 4550000 91000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10323e+03 1.21124e+04 2.22572e+01 5.99286e+01 -8.97793e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48068e+04 -1.51140e+04 -1.24402e+05 3.11045e+04 -9.32978e+04 Temperature Pressure (bar) Constr. rmsd 3.01037e+02 8.80885e+01 2.07761e-04 DD step 4554999 load imb.: force 9.7% Step Time Lambda 4555000 91100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03574e+03 1.21057e+04 1.43716e+01 6.13776e+01 -9.03251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44312e+04 -1.51383e+04 -1.24677e+05 3.11803e+04 -9.34971e+04 Temperature Pressure (bar) Constr. rmsd 3.01771e+02 -2.20991e+01 1.87670e-04 DD step 4559999 load imb.: force 10.3% Step Time Lambda 4560000 91200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17972e+03 1.19113e+04 8.79460e+00 6.84722e+01 -9.02724e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45516e+04 -1.51831e+04 -1.24839e+05 3.16760e+04 -9.31628e+04 Temperature Pressure (bar) Constr. rmsd 3.06568e+02 9.38290e+01 2.00667e-04 Writing checkpoint, step 4562830 at Thu Mar 5 07:00:54 2015 DD step 4564999 load imb.: force 8.9% Step Time Lambda 4565000 91300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07191e+03 1.20741e+04 1.58923e+01 4.31603e+01 -8.99843e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43027e+04 -1.51824e+04 -1.24264e+05 3.12736e+04 -9.29908e+04 Temperature Pressure (bar) Constr. rmsd 3.02673e+02 6.90237e+01 2.11233e-04 DD step 4569999 load imb.: force 10.8% Step Time Lambda 4570000 91400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98388e+03 1.20824e+04 3.10717e+01 5.42539e+01 -8.98460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40384e+04 -1.50635e+04 -1.23796e+05 3.11963e+04 -9.26000e+04 Temperature Pressure (bar) Constr. rmsd 3.01926e+02 5.50090e+01 1.91874e-04 DD step 4574999 load imb.: force 9.2% Step Time Lambda 4575000 91500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10240e+03 1.20536e+04 2.30690e+01 8.13136e+01 -8.98084e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39929e+04 -1.50614e+04 -1.23602e+05 3.05232e+04 -9.30791e+04 Temperature Pressure (bar) Constr. rmsd 2.95411e+02 4.66956e+01 2.03870e-04 DD step 4579999 load imb.: force 9.7% Step Time Lambda 4580000 91600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88275e+03 1.18817e+04 1.87460e+01 5.08094e+01 -9.02890e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39769e+04 -1.49960e+04 -1.24428e+05 3.06919e+04 -9.37360e+04 Temperature Pressure (bar) Constr. rmsd 2.97044e+02 4.27033e+01 2.00806e-04 DD step 4584999 load imb.: force 9.3% Step Time Lambda 4585000 91700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82671e+03 1.20429e+04 2.01233e+01 6.36786e+01 -8.99730e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42021e+04 -1.50239e+04 -1.24246e+05 3.10135e+04 -9.32322e+04 Temperature Pressure (bar) Constr. rmsd 3.00156e+02 3.95079e+01 2.04546e-04 DD step 4589999 load imb.: force 9.2% Step Time Lambda 4590000 91800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00796e+03 1.21061e+04 1.11498e+01 4.97219e+01 -9.05332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41758e+04 -1.51072e+04 -1.24641e+05 3.07820e+04 -9.38593e+04 Temperature Pressure (bar) Constr. rmsd 2.97916e+02 -7.04717e+01 1.90532e-04 DD step 4594999 load imb.: force 10.4% Step Time Lambda 4595000 91900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91557e+03 1.20022e+04 9.96162e+00 5.93577e+01 -8.97941e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50433e+04 -1.50879e+04 -1.24938e+05 3.08150e+04 -9.41233e+04 Temperature Pressure (bar) Constr. rmsd 2.98236e+02 -2.01068e+01 1.83847e-04 DD step 4599999 load imb.: force 11.6% Step Time Lambda 4600000 92000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98796e+03 1.19879e+04 8.52958e+00 5.66748e+01 -9.02929e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42523e+04 -1.50379e+04 -1.24542e+05 3.08319e+04 -9.37101e+04 Temperature Pressure (bar) Constr. rmsd 2.98399e+02 -1.55345e+01 1.83689e-04 DD step 4604999 load imb.: force 11.7% Step Time Lambda 4605000 92100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01010e+03 1.20588e+04 1.82184e+01 4.53230e+01 -9.01581e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52995e+04 -1.52526e+04 -1.25578e+05 3.12198e+04 -9.43580e+04 Temperature Pressure (bar) Constr. rmsd 3.02153e+02 -2.49576e+01 1.93583e-04 DD step 4609999 load imb.: force 9.5% Step Time Lambda 4610000 92200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13144e+03 1.20096e+04 1.03702e+01 5.55967e+01 -9.00362e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43869e+04 -1.51306e+04 -1.24347e+05 3.11008e+04 -9.32459e+04 Temperature Pressure (bar) Constr. rmsd 3.01002e+02 -1.13177e+01 1.90252e-04 DD step 4614999 load imb.: force 11.6% Step Time Lambda 4615000 92300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00301e+03 1.22665e+04 3.30186e+01 6.62763e+01 -9.01251e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44975e+04 -1.52866e+04 -1.24540e+05 3.07917e+04 -9.37488e+04 Temperature Pressure (bar) Constr. rmsd 2.98010e+02 -1.65558e+01 1.99134e-04 DD step 4619999 load imb.: force 11.5% Step Time Lambda 4620000 92400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91847e+03 1.19057e+04 5.15675e+00 5.28306e+01 -9.02721e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42506e+04 -1.50988e+04 -1.24739e+05 3.11228e+04 -9.36165e+04 Temperature Pressure (bar) Constr. rmsd 3.01214e+02 -3.35709e+00 1.99888e-04 DD step 4624999 load imb.: force 8.7% Step Time Lambda 4625000 92500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00318e+03 1.18306e+04 1.71971e+01 5.97273e+01 -8.98056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40381e+04 -1.50830e+04 -1.24016e+05 3.13299e+04 -9.26862e+04 Temperature Pressure (bar) Constr. rmsd 3.03219e+02 1.06065e+02 1.95975e-04 DD step 4629999 load imb.: force 8.9% Step Time Lambda 4630000 92600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94106e+03 1.20580e+04 1.54341e+01 6.49409e+01 -9.01438e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43495e+04 -1.50702e+04 -1.24484e+05 3.12231e+04 -9.32610e+04 Temperature Pressure (bar) Constr. rmsd 3.02185e+02 6.23315e+01 1.91271e-04 DD step 4634999 load imb.: force 9.7% Step Time Lambda 4635000 92700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12128e+03 1.21040e+04 1.72954e+01 4.79037e+01 -9.02611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41659e+04 -1.50798e+04 -1.24216e+05 3.08310e+04 -9.33854e+04 Temperature Pressure (bar) Constr. rmsd 2.98391e+02 -4.81372e+01 2.11361e-04 DD step 4639999 load imb.: force 7.8% Step Time Lambda 4640000 92800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15099e+03 1.21384e+04 1.08746e+01 5.93729e+01 -9.01654e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41273e+04 -1.51848e+04 -1.24118e+05 3.11858e+04 -9.29320e+04 Temperature Pressure (bar) Constr. rmsd 3.01824e+02 -9.57781e+01 1.99268e-04 Writing checkpoint, step 4640005 at Thu Mar 5 07:15:54 2015 DD step 4644999 load imb.: force 8.2% Step Time Lambda 4645000 92900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00871e+03 1.19661e+04 5.05652e+00 7.31735e+01 -9.00801e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.35795e+04 -1.49506e+04 -1.23557e+05 3.12356e+04 -9.23215e+04 Temperature Pressure (bar) Constr. rmsd 3.02306e+02 -3.21839e+01 1.90491e-04 DD step 4649999 load imb.: force 10.8% Step Time Lambda 4650000 93000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89293e+03 1.20615e+04 1.25419e+01 7.55582e+01 -8.98238e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44132e+04 -1.52188e+04 -1.24413e+05 3.08115e+04 -9.36018e+04 Temperature Pressure (bar) Constr. rmsd 2.98201e+02 -2.28592e+01 1.95525e-04 DD step 4654999 load imb.: force 8.7% Step Time Lambda 4655000 93100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14417e+03 1.21352e+04 1.43922e+01 6.14200e+01 -9.04592e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48573e+04 -1.51754e+04 -1.25137e+05 3.13222e+04 -9.38146e+04 Temperature Pressure (bar) Constr. rmsd 3.03144e+02 1.61995e+01 2.02124e-04 DD step 4659999 load imb.: force 10.6% Step Time Lambda 4660000 93200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04662e+03 1.19898e+04 2.10482e+01 5.22791e+01 -9.00416e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43872e+04 -1.49639e+04 -1.24283e+05 3.07854e+04 -9.34975e+04 Temperature Pressure (bar) Constr. rmsd 2.97949e+02 -7.59716e+01 1.89635e-04 DD step 4664999 load imb.: force 9.2% Step Time Lambda 4665000 93300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03439e+03 1.22178e+04 1.71403e+01 6.90470e+01 -9.02231e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46336e+04 -1.51720e+04 -1.24690e+05 3.09534e+04 -9.37370e+04 Temperature Pressure (bar) Constr. rmsd 2.99575e+02 -4.59732e+01 2.00171e-04 DD step 4669999 load imb.: force 9.6% Step Time Lambda 4670000 93400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92511e+03 1.22017e+04 1.89605e+01 4.44418e+01 -9.01073e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45127e+04 -1.52320e+04 -1.24662e+05 3.06061e+04 -9.40557e+04 Temperature Pressure (bar) Constr. rmsd 2.96214e+02 -8.78068e+01 1.88249e-04 DD step 4674999 load imb.: force 12.0% Step Time Lambda 4675000 93500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92056e+03 1.19216e+04 2.48085e+01 6.52943e+01 -9.01448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37148e+04 -1.49867e+04 -1.23914e+05 3.11523e+04 -9.27618e+04 Temperature Pressure (bar) Constr. rmsd 3.01499e+02 1.92838e+01 2.00365e-04 DD step 4679999 load imb.: force 11.4% Step Time Lambda 4680000 93600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99931e+03 1.20681e+04 1.93440e+01 4.04173e+01 -8.99797e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46994e+04 -1.50805e+04 -1.24632e+05 3.12779e+04 -9.33544e+04 Temperature Pressure (bar) Constr. rmsd 3.02715e+02 -4.58379e+01 2.17911e-04 DD step 4684999 load imb.: force 9.0% Step Time Lambda 4685000 93700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79160e+03 1.21300e+04 1.01596e+01 5.86114e+01 -8.97482e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44529e+04 -1.50229e+04 -1.24234e+05 3.04731e+04 -9.37607e+04 Temperature Pressure (bar) Constr. rmsd 2.94926e+02 -7.30497e+00 1.89378e-04 DD step 4689999 load imb.: force 12.1% Step Time Lambda 4690000 93800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17640e+03 1.19869e+04 1.71622e+01 5.82384e+01 -8.97219e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45135e+04 -1.51220e+04 -1.24119e+05 3.05804e+04 -9.35382e+04 Temperature Pressure (bar) Constr. rmsd 2.95965e+02 4.16549e+01 1.87313e-04 DD step 4694999 load imb.: force 10.3% Step Time Lambda 4695000 93900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00005e+03 1.21211e+04 1.49005e+01 5.35996e+01 -8.99638e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39841e+04 -1.50632e+04 -1.23821e+05 3.10281e+04 -9.27933e+04 Temperature Pressure (bar) Constr. rmsd 3.00297e+02 -1.60980e+01 2.00797e-04 DD step 4699999 load imb.: force 10.3% Step Time Lambda 4700000 94000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01889e+03 1.21425e+04 1.49080e+01 3.89414e+01 -9.00048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46779e+04 -1.52825e+04 -1.24750e+05 3.12298e+04 -9.35202e+04 Temperature Pressure (bar) Constr. rmsd 3.02250e+02 -1.08410e+02 2.01087e-04 DD step 4704999 load imb.: force 11.2% Step Time Lambda 4705000 94100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09018e+03 1.19661e+04 1.17487e+01 7.00492e+01 -9.00388e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48716e+04 -1.51485e+04 -1.24921e+05 3.11754e+04 -9.37453e+04 Temperature Pressure (bar) Constr. rmsd 3.01723e+02 4.70561e+01 1.97476e-04 DD step 4709999 load imb.: force 9.6% Step Time Lambda 4710000 94200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91914e+03 1.22705e+04 3.38968e+01 4.14946e+01 -8.98852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50456e+04 -1.51593e+04 -1.24825e+05 3.06772e+04 -9.41479e+04 Temperature Pressure (bar) Constr. rmsd 2.96902e+02 -2.03143e+01 1.95577e-04 DD step 4714999 load imb.: force 9.4% Step Time Lambda 4715000 94300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95248e+03 1.22063e+04 7.43667e+00 6.99330e+01 -8.99205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45562e+04 -1.50507e+04 -1.24291e+05 3.08145e+04 -9.34767e+04 Temperature Pressure (bar) Constr. rmsd 2.98231e+02 -4.83346e+01 1.92234e-04 Writing checkpoint, step 4717090 at Thu Mar 5 07:30:54 2015 DD step 4719999 load imb.: force 9.2% Step Time Lambda 4720000 94400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.79054e+03 1.20867e+04 2.50090e+01 6.17760e+01 -8.99147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45437e+04 -1.50129e+04 -1.24507e+05 3.08911e+04 -9.36162e+04 Temperature Pressure (bar) Constr. rmsd 2.98972e+02 5.88890e+01 2.00509e-04 DD step 4724999 load imb.: force 8.9% Step Time Lambda 4725000 94500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04010e+03 1.21413e+04 1.16393e+01 5.62298e+01 -8.99125e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50774e+04 -1.52006e+04 -1.24941e+05 3.09471e+04 -9.39941e+04 Temperature Pressure (bar) Constr. rmsd 2.99514e+02 3.25871e+01 1.84860e-04 DD step 4729999 load imb.: force 12.1% Step Time Lambda 4730000 94600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10156e+03 1.20301e+04 1.48761e+01 7.08225e+01 -8.99373e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42743e+04 -1.52915e+04 -1.24286e+05 3.16029e+04 -9.26828e+04 Temperature Pressure (bar) Constr. rmsd 3.05861e+02 2.26137e+00 2.00766e-04 DD step 4734999 load imb.: force 8.6% Step Time Lambda 4735000 94700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14664e+03 1.21469e+04 3.19973e+01 7.91645e+01 -9.00878e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44353e+04 -1.51290e+04 -1.24247e+05 3.13278e+04 -9.29196e+04 Temperature Pressure (bar) Constr. rmsd 3.03198e+02 6.04335e+00 2.00792e-04 DD step 4739999 load imb.: force 9.4% Step Time Lambda 4740000 94800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96433e+03 1.20456e+04 9.77961e+00 5.05007e+01 -9.00014e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37668e+04 -1.52385e+04 -1.23936e+05 3.09483e+04 -9.29882e+04 Temperature Pressure (bar) Constr. rmsd 2.99526e+02 2.79771e+01 1.98115e-04 DD step 4744999 load imb.: force 9.7% Step Time Lambda 4745000 94900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10487e+03 1.23332e+04 1.40749e+01 5.13835e+01 -9.00477e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43691e+04 -1.52613e+04 -1.24174e+05 3.09202e+04 -9.32543e+04 Temperature Pressure (bar) Constr. rmsd 2.99253e+02 -8.75064e+00 1.91459e-04 DD step 4749999 load imb.: force 8.6% Step Time Lambda 4750000 95000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09561e+03 1.20613e+04 6.10137e+00 3.59113e+01 -8.96460e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45597e+04 -1.51757e+04 -1.24183e+05 3.06376e+04 -9.35450e+04 Temperature Pressure (bar) Constr. rmsd 2.96518e+02 -9.21872e+01 1.95905e-04 DD step 4754999 load imb.: force 9.9% Step Time Lambda 4755000 95100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11813e+03 1.21943e+04 1.76168e+01 6.31782e+01 -9.02541e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45031e+04 -1.51113e+04 -1.24475e+05 3.04020e+04 -9.40734e+04 Temperature Pressure (bar) Constr. rmsd 2.94238e+02 -9.78473e+01 1.94558e-04 DD step 4759999 load imb.: force 9.6% Step Time Lambda 4760000 95200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90079e+03 1.22644e+04 1.56099e+01 6.34646e+01 -8.96502e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45322e+04 -1.51715e+04 -1.24110e+05 3.05231e+04 -9.35866e+04 Temperature Pressure (bar) Constr. rmsd 2.95410e+02 -3.90886e+01 2.04094e-04 DD step 4764999 load imb.: force 8.8% Step Time Lambda 4765000 95300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11926e+03 1.21875e+04 1.89703e+01 6.68071e+01 -8.98628e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42128e+04 -1.52041e+04 -1.23887e+05 3.16045e+04 -9.22825e+04 Temperature Pressure (bar) Constr. rmsd 3.05877e+02 1.39618e+01 2.01508e-04 DD step 4769999 load imb.: force 9.4% Step Time Lambda 4770000 95400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04302e+03 1.18482e+04 1.58866e+01 7.31753e+01 -8.99117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38914e+04 -1.51787e+04 -1.24002e+05 3.10188e+04 -9.29828e+04 Temperature Pressure (bar) Constr. rmsd 3.00208e+02 8.82231e+01 1.99436e-04 DD step 4774999 load imb.: force 9.1% Step Time Lambda 4775000 95500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03226e+03 1.19965e+04 1.43713e+01 5.25666e+01 -8.99583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38067e+04 -1.49991e+04 -1.23668e+05 3.10388e+04 -9.26296e+04 Temperature Pressure (bar) Constr. rmsd 3.00401e+02 -3.13047e+00 1.99125e-04 DD step 4779999 load imb.: force 8.8% Step Time Lambda 4780000 95600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10852e+03 1.20404e+04 1.34869e+01 5.79593e+01 -8.98102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39042e+04 -1.51962e+04 -1.23690e+05 3.09525e+04 -9.27379e+04 Temperature Pressure (bar) Constr. rmsd 2.99566e+02 -8.06757e+00 1.99639e-04 DD step 4784999 load imb.: force 10.6% Step Time Lambda 4785000 95700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97056e+03 1.21071e+04 7.41651e+00 8.28456e+01 -9.01333e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39552e+04 -1.50384e+04 -1.23959e+05 3.12531e+04 -9.27060e+04 Temperature Pressure (bar) Constr. rmsd 3.02475e+02 -9.49156e+01 1.90140e-04 Writing checkpoint, step 4789005 at Thu Mar 5 07:45:54 2015 DD step 4789999 load imb.: force 10.6% Step Time Lambda 4790000 95800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86391e+03 1.19384e+04 1.05379e+01 4.59218e+01 -9.01197e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41099e+04 -1.49986e+04 -1.24369e+05 3.14336e+04 -9.29358e+04 Temperature Pressure (bar) Constr. rmsd 3.04223e+02 -3.24368e+01 2.04402e-04 DD step 4794999 load imb.: force 10.1% Step Time Lambda 4795000 95900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10216e+03 1.20988e+04 9.54908e+00 6.75265e+01 -8.96505e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45909e+04 -1.52670e+04 -1.24230e+05 3.10836e+04 -9.31467e+04 Temperature Pressure (bar) Constr. rmsd 3.00835e+02 -5.23615e+01 1.96868e-04 DD step 4799999 load imb.: force 9.1% Step Time Lambda 4800000 96000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99601e+03 1.19373e+04 1.45625e+01 6.61799e+01 -9.01006e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43101e+04 -1.51132e+04 -1.24510e+05 3.07051e+04 -9.38048e+04 Temperature Pressure (bar) Constr. rmsd 2.97172e+02 -3.11219e+01 1.93816e-04 DD step 4804999 load imb.: force 8.5% Step Time Lambda 4805000 96100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84502e+03 1.20627e+04 1.35752e+01 5.95378e+01 -8.96899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42475e+04 -1.51060e+04 -1.24063e+05 3.07408e+04 -9.33218e+04 Temperature Pressure (bar) Constr. rmsd 2.97517e+02 2.26664e+01 1.85073e-04 DD step 4809999 load imb.: force 9.8% Step Time Lambda 4810000 96200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16496e+03 1.21907e+04 2.16217e+01 7.01008e+01 -8.97074e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44878e+04 -1.53098e+04 -1.24058e+05 3.03558e+04 -9.37017e+04 Temperature Pressure (bar) Constr. rmsd 2.93791e+02 -3.72098e+01 1.87013e-04 DD step 4814999 load imb.: force 10.8% Step Time Lambda 4815000 96300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07597e+03 1.17938e+04 1.27735e+01 8.58235e+01 -8.99194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41405e+04 -1.49948e+04 -1.24086e+05 3.11423e+04 -9.29441e+04 Temperature Pressure (bar) Constr. rmsd 3.01403e+02 5.18208e+01 2.00766e-04 DD step 4819999 load imb.: force 8.3% Step Time Lambda 4820000 96400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13832e+03 1.20154e+04 1.76834e+01 7.39582e+01 -9.03270e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40821e+04 -1.52357e+04 -1.24399e+05 3.13386e+04 -9.30608e+04 Temperature Pressure (bar) Constr. rmsd 3.03303e+02 1.48649e+01 1.85539e-04 DD step 4824999 load imb.: force 10.9% Step Time Lambda 4825000 96500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92999e+03 1.19172e+04 1.85116e+01 6.00728e+01 -8.93774e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43201e+04 -1.51146e+04 -1.23886e+05 3.04156e+04 -9.34707e+04 Temperature Pressure (bar) Constr. rmsd 2.94370e+02 6.97569e+01 1.77136e-04 DD step 4829999 load imb.: force 9.6% Step Time Lambda 4830000 96600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10347e+03 1.21553e+04 1.86750e+01 5.34043e+01 -8.99513e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47786e+04 -1.52242e+04 -1.24623e+05 3.12500e+04 -9.33731e+04 Temperature Pressure (bar) Constr. rmsd 3.02446e+02 -3.04982e+01 1.95632e-04 DD step 4834999 load imb.: force 10.2% Step Time Lambda 4835000 96700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14469e+03 1.19289e+04 1.32137e+01 8.04855e+01 -8.98619e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44921e+04 -1.51272e+04 -1.24314e+05 3.05561e+04 -9.37578e+04 Temperature Pressure (bar) Constr. rmsd 2.95730e+02 6.22811e+01 1.92301e-04 DD step 4839999 load imb.: force 11.7% Step Time Lambda 4840000 96800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89196e+03 1.21372e+04 7.87221e+00 6.83072e+01 -8.93989e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46118e+04 -1.51831e+04 -1.24088e+05 3.07403e+04 -9.33482e+04 Temperature Pressure (bar) Constr. rmsd 2.97512e+02 -5.27726e+01 1.96672e-04 DD step 4844999 load imb.: force 8.6% Step Time Lambda 4845000 96900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83611e+03 1.18366e+04 1.30056e+01 5.67960e+01 -8.98719e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38406e+04 -1.50028e+04 -1.23973e+05 3.15370e+04 -9.24357e+04 Temperature Pressure (bar) Constr. rmsd 3.05224e+02 -7.19201e+01 1.98868e-04 DD step 4849999 load imb.: force 9.5% Step Time Lambda 4850000 97000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91215e+03 1.19461e+04 1.43682e+01 6.95500e+01 -8.98782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42885e+04 -1.51188e+04 -1.24343e+05 3.09612e+04 -9.33821e+04 Temperature Pressure (bar) Constr. rmsd 2.99650e+02 6.30591e+01 1.91231e-04 DD step 4854999 load imb.: force 9.9% Step Time Lambda 4855000 97100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84967e+03 1.20184e+04 1.98681e+01 5.50797e+01 -9.02699e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40048e+04 -1.49912e+04 -1.24323e+05 3.08950e+04 -9.34279e+04 Temperature Pressure (bar) Constr. rmsd 2.99010e+02 1.61287e+01 2.04792e-04 DD step 4859999 load imb.: force 10.3% Step Time Lambda 4860000 97200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99888e+03 1.20585e+04 1.39184e+01 5.20408e+01 -9.00757e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41860e+04 -1.50546e+04 -1.24193e+05 3.07674e+04 -9.34256e+04 Temperature Pressure (bar) Constr. rmsd 2.97774e+02 -2.47051e+01 1.95623e-04 DD step 4864999 load imb.: force 10.5% Step Time Lambda 4865000 97300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97738e+03 1.22022e+04 1.79579e+01 5.03304e+01 -9.02622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46834e+04 -1.52705e+04 -1.24968e+05 3.06505e+04 -9.43178e+04 Temperature Pressure (bar) Constr. rmsd 2.96643e+02 -4.65017e+01 1.94396e-04 Writing checkpoint, step 4865515 at Thu Mar 5 08:00:54 2015 DD step 4869999 load imb.: force 10.6% Step Time Lambda 4870000 97400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10124e+03 1.19588e+04 2.53785e+01 7.45462e+01 -9.02598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40690e+04 -1.51605e+04 -1.24329e+05 3.10347e+04 -9.32946e+04 Temperature Pressure (bar) Constr. rmsd 3.00362e+02 2.40969e+01 1.97449e-04 DD step 4874999 load imb.: force 11.8% Step Time Lambda 4875000 97500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01679e+03 1.19815e+04 8.55289e+00 9.46882e+01 -8.98292e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45839e+04 -1.52575e+04 -1.24569e+05 3.10391e+04 -9.35299e+04 Temperature Pressure (bar) Constr. rmsd 3.00404e+02 5.07703e+01 1.86665e-04 DD step 4879999 load imb.: force 10.5% Step Time Lambda 4880000 97600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09561e+03 1.20687e+04 2.18204e+01 3.92701e+01 -9.02298e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54515e+04 -1.51024e+04 -1.25558e+05 3.10867e+04 -9.44716e+04 Temperature Pressure (bar) Constr. rmsd 3.00865e+02 -1.52407e+01 2.01154e-04 DD step 4884999 load imb.: force 30.6% Step Time Lambda 4885000 97700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02767e+03 1.19639e+04 2.49778e+01 7.74032e+01 -9.03869e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39959e+04 -1.50446e+04 -1.24333e+05 3.08931e+04 -9.34403e+04 Temperature Pressure (bar) Constr. rmsd 2.98991e+02 1.48292e+01 1.99158e-04 DD step 4889999 load imb.: force 10.6% Step Time Lambda 4890000 97800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96004e+03 1.20004e+04 1.19965e+01 4.60735e+01 -8.98451e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45848e+04 -1.50787e+04 -1.24490e+05 3.11409e+04 -9.33492e+04 Temperature Pressure (bar) Constr. rmsd 3.01389e+02 5.54781e+01 2.03304e-04 DD step 4894999 load imb.: force 9.8% Step Time Lambda 4895000 97900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09949e+03 1.21943e+04 1.67611e+01 4.82403e+01 -8.97488e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45102e+04 -1.52131e+04 -1.24113e+05 3.12142e+04 -9.28991e+04 Temperature Pressure (bar) Constr. rmsd 3.02099e+02 -2.23815e+01 2.00823e-04 DD step 4899999 load imb.: force 7.9% Step Time Lambda 4900000 98000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08928e+03 1.21508e+04 1.52112e+01 6.57293e+01 -9.04523e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42308e+04 -1.51450e+04 -1.24507e+05 3.07201e+04 -9.37869e+04 Temperature Pressure (bar) Constr. rmsd 2.97317e+02 -8.52996e+01 1.96662e-04 DD step 4904999 load imb.: force 10.3% Step Time Lambda 4905000 98100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14982e+03 1.20314e+04 1.12475e+01 5.87837e+01 -8.94835e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47321e+04 -1.51136e+04 -1.24078e+05 3.13274e+04 -9.27505e+04 Temperature Pressure (bar) Constr. rmsd 3.03194e+02 1.32725e+02 1.99993e-04 DD step 4909999 load imb.: force 8.0% Step Time Lambda 4910000 98200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07610e+03 1.21111e+04 1.80612e+01 7.00246e+01 -9.03761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44878e+04 -1.51235e+04 -1.24712e+05 3.06889e+04 -9.40233e+04 Temperature Pressure (bar) Constr. rmsd 2.97015e+02 6.74066e+01 2.05777e-04 DD step 4914999 load imb.: force 10.2% Step Time Lambda 4915000 98300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19686e+03 1.20287e+04 2.45998e+01 5.39245e+01 -9.03528e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42067e+04 -1.51789e+04 -1.24434e+05 3.05517e+04 -9.38826e+04 Temperature Pressure (bar) Constr. rmsd 2.95687e+02 7.63466e+01 1.90150e-04 DD step 4919999 load imb.: force 9.7% Step Time Lambda 4920000 98400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17297e+03 1.21983e+04 2.38362e+01 6.88506e+01 -9.00402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41786e+04 -1.52420e+04 -1.23997e+05 3.17553e+04 -9.22416e+04 Temperature Pressure (bar) Constr. rmsd 3.07336e+02 -2.12001e+01 1.90343e-04 DD step 4924999 load imb.: force 8.6% Step Time Lambda 4925000 98500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97495e+03 1.18695e+04 2.24016e+01 5.50270e+01 -8.99710e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38573e+04 -1.50068e+04 -1.23913e+05 3.09617e+04 -9.29514e+04 Temperature Pressure (bar) Constr. rmsd 2.99656e+02 6.04970e+00 1.87549e-04 DD step 4929999 load imb.: force 7.9% Step Time Lambda 4930000 98600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10243e+03 1.19966e+04 2.81265e+01 4.12151e+01 -9.02871e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42843e+04 -1.51558e+04 -1.24559e+05 3.09814e+04 -9.35774e+04 Temperature Pressure (bar) Constr. rmsd 2.99845e+02 -6.15196e+01 1.97779e-04 DD step 4934999 load imb.: force 9.5% Step Time Lambda 4935000 98700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09369e+03 1.21739e+04 1.11785e+01 5.03145e+01 -9.00217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43866e+04 -1.52429e+04 -1.24322e+05 3.07519e+04 -9.35703e+04 Temperature Pressure (bar) Constr. rmsd 2.97624e+02 8.23642e+00 2.04237e-04 DD step 4939999 load imb.: force 11.0% Step Time Lambda 4940000 98800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88735e+03 1.22024e+04 1.28611e+01 7.74328e+01 -8.93600e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53878e+04 -1.51376e+04 -1.24705e+05 3.08445e+04 -9.38609e+04 Temperature Pressure (bar) Constr. rmsd 2.98521e+02 1.62066e+01 1.92536e-04 DD step 4944999 load imb.: force 8.4% Step Time Lambda 4945000 98900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09312e+03 1.19960e+04 1.67162e+01 5.81682e+01 -8.98879e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46641e+04 -1.51879e+04 -1.24576e+05 3.04808e+04 -9.40951e+04 Temperature Pressure (bar) Constr. rmsd 2.95001e+02 -4.50723e-01 1.95387e-04 Writing checkpoint, step 4947870 at Thu Mar 5 08:15:54 2015 DD step 4949999 load imb.: force 9.5% Step Time Lambda 4950000 99000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13646e+03 1.20621e+04 1.52813e+01 7.11366e+01 -8.97417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39726e+04 -1.51788e+04 -1.23608e+05 3.13915e+04 -9.22166e+04 Temperature Pressure (bar) Constr. rmsd 3.03815e+02 -3.22948e+01 1.85336e-04 DD step 4954999 load imb.: force 8.0% Step Time Lambda 4955000 99100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02062e+03 1.22016e+04 1.75090e+01 5.35584e+01 -9.01945e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49397e+04 -1.51845e+04 -1.25025e+05 3.08842e+04 -9.41412e+04 Temperature Pressure (bar) Constr. rmsd 2.98905e+02 1.90437e+01 1.90291e-04 DD step 4959999 load imb.: force 9.5% Step Time Lambda 4960000 99200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16896e+03 1.21667e+04 1.21746e+01 3.98153e+01 -9.01977e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40628e+04 -1.51578e+04 -1.24031e+05 3.14179e+04 -9.26128e+04 Temperature Pressure (bar) Constr. rmsd 3.04070e+02 5.92563e+01 2.10699e-04 DD step 4964999 load imb.: force 11.2% Step Time Lambda 4965000 99300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.90827e+03 1.21719e+04 2.38880e+01 6.37169e+01 -8.96252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47930e+04 -1.51142e+04 -1.24365e+05 3.11575e+04 -9.32072e+04 Temperature Pressure (bar) Constr. rmsd 3.01550e+02 3.28251e+01 2.02033e-04 DD step 4969999 load imb.: force 9.0% Step Time Lambda 4970000 99400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08428e+03 1.19088e+04 2.37053e+01 5.73348e+01 -9.05690e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45873e+04 -1.50306e+04 -1.25113e+05 3.07978e+04 -9.43149e+04 Temperature Pressure (bar) Constr. rmsd 2.98069e+02 8.18897e+00 1.88997e-04 DD step 4974999 load imb.: force 9.4% Step Time Lambda 4975000 99500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11231e+03 1.20421e+04 1.50278e+01 9.18384e+01 -9.00064e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43441e+04 -1.51454e+04 -1.24235e+05 3.09761e+04 -9.32585e+04 Temperature Pressure (bar) Constr. rmsd 2.99795e+02 -2.05305e+01 2.06681e-04 DD step 4979999 load imb.: force 8.7% Step Time Lambda 4980000 99600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14169e+03 1.21331e+04 2.34257e+01 6.30339e+01 -8.95818e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45350e+04 -1.52444e+04 -1.24000e+05 3.04010e+04 -9.35990e+04 Temperature Pressure (bar) Constr. rmsd 2.94229e+02 -1.43238e+01 1.97242e-04 DD step 4984999 load imb.: force 10.0% Step Time Lambda 4985000 99700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08000e+03 1.20290e+04 1.97002e+01 7.24041e+01 -9.00417e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40719e+04 -1.50830e+04 -1.23995e+05 3.08242e+04 -9.31712e+04 Temperature Pressure (bar) Constr. rmsd 2.98325e+02 -2.71041e+01 2.01131e-04 DD step 4989999 load imb.: force 10.1% Step Time Lambda 4990000 99800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93347e+03 1.20291e+04 1.37761e+01 7.71622e+01 -9.00147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45945e+04 -1.50823e+04 -1.24638e+05 3.09571e+04 -9.36809e+04 Temperature Pressure (bar) Constr. rmsd 2.99610e+02 -1.71026e+00 2.08777e-04 DD step 4994999 load imb.: force 9.8% Step Time Lambda 4995000 99900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11274e+03 1.18827e+04 8.49008e+00 4.78078e+01 -9.04694e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42151e+04 -1.52039e+04 -1.24837e+05 3.08085e+04 -9.40283e+04 Temperature Pressure (bar) Constr. rmsd 2.98172e+02 3.74563e+01 1.89978e-04 DD step 4999999 load imb.: force 11.5% Step Time Lambda 5000000 100000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13956e+03 1.24264e+04 7.68044e+00 7.60088e+01 -9.00921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47193e+04 -1.53015e+04 -1.24463e+05 3.08882e+04 -9.35750e+04 Temperature Pressure (bar) Constr. rmsd 2.98944e+02 -5.77221e+01 2.04644e-04 DD step 5004999 load imb.: force 9.0% Step Time Lambda 5005000 100100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96090e+03 1.21343e+04 1.37567e+01 5.30002e+01 -9.01458e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46426e+04 -1.52570e+04 -1.24883e+05 3.09864e+04 -9.38969e+04 Temperature Pressure (bar) Constr. rmsd 2.99895e+02 1.15994e+01 1.96078e-04 DD step 5009999 load imb.: force 10.9% Step Time Lambda 5010000 100200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02411e+03 1.20110e+04 1.96863e+01 7.22852e+01 -9.03258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44325e+04 -1.51618e+04 -1.24793e+05 3.10203e+04 -9.37727e+04 Temperature Pressure (bar) Constr. rmsd 3.00223e+02 -1.26882e+01 2.05302e-04 DD step 5014999 load imb.: force 10.4% Step Time Lambda 5015000 100300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95579e+03 1.20238e+04 1.36749e+01 5.53648e+01 -8.95314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42799e+04 -1.52521e+04 -1.24015e+05 3.08178e+04 -9.31970e+04 Temperature Pressure (bar) Constr. rmsd 2.98262e+02 3.60989e+01 1.94951e-04 DD step 5019999 load imb.: force 10.5% Step Time Lambda 5020000 100400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09891e+03 1.20517e+04 3.52937e+01 4.45804e+01 -8.99054e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45588e+04 -1.51218e+04 -1.24356e+05 3.10027e+04 -9.33529e+04 Temperature Pressure (bar) Constr. rmsd 3.00052e+02 -5.33828e+01 1.90446e-04 Writing checkpoint, step 5023330 at Thu Mar 5 08:30:54 2015 DD step 5024999 load imb.: force 10.9% Step Time Lambda 5025000 100500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.32069e+03 1.19993e+04 2.23885e+01 6.25995e+01 -9.00761e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48242e+04 -1.52863e+04 -1.24782e+05 3.16219e+04 -9.31597e+04 Temperature Pressure (bar) Constr. rmsd 3.06045e+02 3.46639e+01 2.00796e-04 DD step 5029999 load imb.: force 9.2% Step Time Lambda 5030000 100600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98484e+03 1.21001e+04 1.67014e+01 5.78689e+01 -8.99379e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51175e+04 -1.50359e+04 -1.24932e+05 3.06774e+04 -9.42544e+04 Temperature Pressure (bar) Constr. rmsd 2.96904e+02 4.81916e+01 1.88562e-04 DD step 5034999 load imb.: force 10.0% Step Time Lambda 5035000 100700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18049e+03 1.19791e+04 2.40469e+01 5.21743e+01 -8.93007e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43091e+04 -1.50851e+04 -1.23459e+05 3.11098e+04 -9.23493e+04 Temperature Pressure (bar) Constr. rmsd 3.01089e+02 2.59762e+01 2.01941e-04 DD step 5039999 load imb.: force 9.2% Step Time Lambda 5040000 100800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95485e+03 1.21435e+04 2.03407e+01 7.08333e+01 -8.96414e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47019e+04 -1.51716e+04 -1.24325e+05 3.12122e+04 -9.31132e+04 Temperature Pressure (bar) Constr. rmsd 3.02080e+02 7.03714e+00 2.04996e-04 DD step 5044999 load imb.: force 11.2% Step Time Lambda 5045000 100900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03970e+03 1.20038e+04 3.38814e+01 4.03571e+01 -9.04832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45486e+04 -1.50027e+04 -1.24917e+05 3.12186e+04 -9.36982e+04 Temperature Pressure (bar) Constr. rmsd 3.02141e+02 1.24544e+02 2.10848e-04 DD step 5049999 load imb.: force 9.0% Step Time Lambda 5050000 101000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.84844e+03 1.22355e+04 2.97755e+01 8.62588e+01 -8.89314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43283e+04 -1.51838e+04 -1.23244e+05 3.07885e+04 -9.24550e+04 Temperature Pressure (bar) Constr. rmsd 2.97979e+02 -6.44249e+01 2.12854e-04 DD step 5054999 load imb.: force 8.9% Step Time Lambda 5055000 101100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89783e+03 1.19046e+04 7.17079e+00 6.95336e+01 -9.08402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37973e+04 -1.49358e+04 -1.24694e+05 3.08915e+04 -9.38027e+04 Temperature Pressure (bar) Constr. rmsd 2.98976e+02 3.67000e+01 1.96674e-04 DD step 5059999 load imb.: force 9.3% Step Time Lambda 5060000 101200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18386e+03 1.21836e+04 1.77626e+01 7.96190e+01 -9.04217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45663e+04 -1.52429e+04 -1.24766e+05 3.09825e+04 -9.37835e+04 Temperature Pressure (bar) Constr. rmsd 2.99857e+02 -1.26303e+02 1.85460e-04 DD step 5064999 load imb.: force 9.2% Step Time Lambda 5065000 101300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09069e+03 1.20414e+04 2.10372e+01 5.07533e+01 -8.97095e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42971e+04 -1.52177e+04 -1.24020e+05 3.08854e+04 -9.31350e+04 Temperature Pressure (bar) Constr. rmsd 2.98916e+02 -1.23385e+01 1.87063e-04 DD step 5069999 load imb.: force 10.1% Step Time Lambda 5070000 101400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97065e+03 1.21043e+04 8.05160e+00 6.66925e+01 -9.05375e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42354e+04 -1.51952e+04 -1.24818e+05 3.02336e+04 -9.45848e+04 Temperature Pressure (bar) Constr. rmsd 2.92609e+02 -2.49754e+01 1.93813e-04 DD step 5074999 load imb.: force 9.9% Step Time Lambda 5075000 101500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00193e+03 1.18183e+04 1.29869e+01 7.07726e+01 -8.99031e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42763e+04 -1.49029e+04 -1.24178e+05 3.12422e+04 -9.29362e+04 Temperature Pressure (bar) Constr. rmsd 3.02370e+02 5.12781e+01 1.99378e-04 DD step 5079999 load imb.: force 10.5% Step Time Lambda 5080000 101600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01949e+03 1.18025e+04 2.35381e+01 8.25053e+01 -8.97082e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40448e+04 -1.51722e+04 -1.23997e+05 3.10416e+04 -9.29555e+04 Temperature Pressure (bar) Constr. rmsd 3.00429e+02 3.36744e+01 1.87565e-04 DD step 5084999 load imb.: force 10.6% Step Time Lambda 5085000 101700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.18597e+03 1.21654e+04 1.43382e+01 4.14076e+01 -8.96934e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49870e+04 -1.53740e+04 -1.24647e+05 3.09113e+04 -9.37359e+04 Temperature Pressure (bar) Constr. rmsd 2.99167e+02 1.48632e+01 1.85233e-04 DD step 5089999 load imb.: force 9.7% Step Time Lambda 5090000 101800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00267e+03 1.21051e+04 3.45861e+01 5.22407e+01 -8.99825e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41299e+04 -1.50457e+04 -1.23963e+05 3.09923e+04 -9.29711e+04 Temperature Pressure (bar) Constr. rmsd 2.99952e+02 5.72086e+00 1.86170e-04 DD step 5094999 load imb.: force 10.0% Step Time Lambda 5095000 101900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02300e+03 1.18049e+04 1.87820e+01 4.39321e+01 -8.95177e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34161e+04 -1.49494e+04 -1.22993e+05 3.08470e+04 -9.21456e+04 Temperature Pressure (bar) Constr. rmsd 2.98545e+02 -8.42059e+00 1.98754e-04 DD step 5099999 load imb.: force 9.7% Step Time Lambda 5100000 102000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09923e+03 1.20740e+04 2.33049e+01 7.41244e+01 -9.03248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42534e+04 -1.52271e+04 -1.24535e+05 3.07465e+04 -9.37880e+04 Temperature Pressure (bar) Constr. rmsd 2.97573e+02 -7.19487e+01 1.94885e-04 Writing checkpoint, step 5100485 at Thu Mar 5 08:45:54 2015 DD step 5104999 load imb.: force 8.8% Step Time Lambda 5105000 102100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08264e+03 1.21216e+04 3.05378e+01 5.48674e+01 -9.00578e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46332e+04 -1.51959e+04 -1.24597e+05 3.10486e+04 -9.35487e+04 Temperature Pressure (bar) Constr. rmsd 3.00496e+02 4.83963e+01 2.04387e-04 DD step 5109999 load imb.: force 9.2% Step Time Lambda 5110000 102200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06526e+03 1.20563e+04 1.34633e+01 6.63447e+01 -8.96807e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42607e+04 -1.51715e+04 -1.23911e+05 3.11442e+04 -9.27673e+04 Temperature Pressure (bar) Constr. rmsd 3.01421e+02 4.23494e+01 1.97420e-04 DD step 5114999 load imb.: force 9.1% Step Time Lambda 5115000 102300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01744e+03 1.20612e+04 6.75140e+00 5.29413e+01 -8.99134e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44536e+04 -1.52228e+04 -1.24452e+05 3.08286e+04 -9.36229e+04 Temperature Pressure (bar) Constr. rmsd 2.98367e+02 -4.77964e+01 1.95451e-04 DD step 5119999 load imb.: force 12.8% Step Time Lambda 5120000 102400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12430e+03 1.20258e+04 1.21388e+01 6.64034e+01 -9.00285e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42204e+04 -1.52429e+04 -1.24263e+05 3.09653e+04 -9.32979e+04 Temperature Pressure (bar) Constr. rmsd 2.99690e+02 -6.07062e+01 1.95385e-04 DD step 5124999 load imb.: force 9.3% Step Time Lambda 5125000 102500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.22342e+03 1.19428e+04 1.19087e+01 5.16546e+01 -9.02622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40490e+04 -1.50729e+04 -1.24154e+05 3.12736e+04 -9.28808e+04 Temperature Pressure (bar) Constr. rmsd 3.02673e+02 -1.56828e+01 1.94326e-04 DD step 5129999 load imb.: force 8.6% Step Time Lambda 5130000 102600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93665e+03 1.21287e+04 2.02339e+01 6.42885e+01 -8.97812e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48475e+04 -1.51658e+04 -1.24645e+05 3.09072e+04 -9.37375e+04 Temperature Pressure (bar) Constr. rmsd 2.99128e+02 7.67135e+01 1.97741e-04 DD step 5134999 load imb.: force 9.7% Step Time Lambda 5135000 102700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15680e+03 1.20375e+04 1.67313e+01 5.44651e+01 -9.01605e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43397e+04 -1.51138e+04 -1.24348e+05 3.10753e+04 -9.32732e+04 Temperature Pressure (bar) Constr. rmsd 3.00755e+02 -2.33129e+01 1.98587e-04 DD step 5139999 load imb.: force 8.4% Step Time Lambda 5140000 102800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95393e+03 1.22302e+04 7.32936e+00 4.24508e+01 -9.01759e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47768e+04 -1.51354e+04 -1.24854e+05 3.09575e+04 -9.38967e+04 Temperature Pressure (bar) Constr. rmsd 2.99615e+02 -8.42337e+01 1.95101e-04 DD step 5144999 load imb.: force 9.3% Step Time Lambda 5145000 102900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95569e+03 1.20480e+04 1.69274e+01 5.92579e+01 -9.01569e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48033e+04 -1.52079e+04 -1.25088e+05 3.12761e+04 -9.38121e+04 Temperature Pressure (bar) Constr. rmsd 3.02698e+02 4.98102e+01 2.18855e-04 DD step 5149999 load imb.: force 8.1% Step Time Lambda 5150000 103000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07595e+03 1.21895e+04 7.73401e+00 5.95524e+01 -9.02922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42892e+04 -1.52170e+04 -1.24466e+05 3.13966e+04 -9.30691e+04 Temperature Pressure (bar) Constr. rmsd 3.03864e+02 -3.31065e+01 2.06479e-04 DD step 5154999 load imb.: force 8.7% Step Time Lambda 5155000 103100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96764e+03 1.20640e+04 2.37957e+01 6.13497e+01 -9.07424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40184e+04 -1.51003e+04 -1.24744e+05 3.08579e+04 -9.38864e+04 Temperature Pressure (bar) Constr. rmsd 2.98651e+02 -1.26101e+01 1.98567e-04 DD step 5159999 load imb.: force 10.8% Step Time Lambda 5160000 103200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00114e+03 1.20082e+04 1.56475e+01 5.71479e+01 -9.01385e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44115e+04 -1.52309e+04 -1.24699e+05 3.10097e+04 -9.36891e+04 Temperature Pressure (bar) Constr. rmsd 3.00119e+02 1.43690e+01 1.99503e-04 DD step 5164999 load imb.: force 9.3% Step Time Lambda 5165000 103300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01411e+03 1.21593e+04 2.52706e+01 6.77709e+01 -9.02762e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45367e+04 -1.53035e+04 -1.24850e+05 3.08031e+04 -9.40468e+04 Temperature Pressure (bar) Constr. rmsd 2.98121e+02 1.70728e+01 2.01592e-04 DD step 5169999 load imb.: force 9.3% Step Time Lambda 5170000 103400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08150e+03 1.20391e+04 2.25489e+01 6.13983e+01 -9.00856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44989e+04 -1.51035e+04 -1.24484e+05 3.14019e+04 -9.30816e+04 Temperature Pressure (bar) Constr. rmsd 3.03916e+02 5.88561e+00 2.01741e-04 DD step 5174999 load imb.: force 9.3% Step Time Lambda 5175000 103500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99854e+03 1.19459e+04 2.39461e+01 4.43374e+01 -9.00361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44247e+04 -1.51233e+04 -1.24571e+05 3.12875e+04 -9.32839e+04 Temperature Pressure (bar) Constr. rmsd 3.02808e+02 5.85283e+01 2.08725e-04 DD step 5179999 load imb.: force 9.9% Step Time Lambda 5180000 103600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13324e+03 1.17972e+04 1.63868e+01 5.84843e+01 -9.01217e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46348e+04 -1.50651e+04 -1.24816e+05 3.14301e+04 -9.33862e+04 Temperature Pressure (bar) Constr. rmsd 3.04189e+02 7.36890e+00 1.95023e-04 Writing checkpoint, step 5180130 at Thu Mar 5 09:00:54 2015 DD step 5184999 load imb.: force 11.1% Step Time Lambda 5185000 103700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91391e+03 1.19775e+04 1.65580e+01 5.50921e+01 -9.02386e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39655e+04 -1.50521e+04 -1.24293e+05 3.08160e+04 -9.34772e+04 Temperature Pressure (bar) Constr. rmsd 2.98245e+02 -9.38839e+01 1.89065e-04 DD step 5189999 load imb.: force 8.8% Step Time Lambda 5190000 103800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14084e+03 1.19909e+04 1.84879e+01 5.33541e+01 -8.97199e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41332e+04 -1.52854e+04 -1.23935e+05 3.06417e+04 -9.32932e+04 Temperature Pressure (bar) Constr. rmsd 2.96558e+02 8.90125e+00 1.97959e-04 DD step 5194999 load imb.: force 8.5% Step Time Lambda 5195000 103900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04963e+03 1.21181e+04 1.94014e+01 6.57544e+01 -9.01237e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43356e+04 -1.51449e+04 -1.24351e+05 3.12739e+04 -9.30773e+04 Temperature Pressure (bar) Constr. rmsd 3.02677e+02 -4.69000e+01 1.89488e-04 DD step 5199999 load imb.: force 10.2% Step Time Lambda 5200000 104000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07446e+03 1.21026e+04 1.73058e+01 5.43693e+01 -9.01622e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48305e+04 -1.51843e+04 -1.24928e+05 3.05679e+04 -9.43604e+04 Temperature Pressure (bar) Constr. rmsd 2.95844e+02 4.77608e+01 1.91999e-04 DD step 5204999 load imb.: force 13.3% Step Time Lambda 5205000 104100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00609e+03 1.19570e+04 3.10401e+01 3.81568e+01 -8.97055e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38351e+04 -1.50986e+04 -1.23607e+05 3.11291e+04 -9.24777e+04 Temperature Pressure (bar) Constr. rmsd 3.01276e+02 -6.49568e+01 1.96181e-04 DD step 5209999 load imb.: force 9.0% Step Time Lambda 5210000 104200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09274e+03 1.15969e+04 1.16845e+01 7.15337e+01 -9.00359e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.34481e+04 -1.48790e+04 -1.23590e+05 3.16982e+04 -9.18919e+04 Temperature Pressure (bar) Constr. rmsd 3.06783e+02 -5.48771e+01 1.90619e-04 DD step 5214999 load imb.: force 10.2% Step Time Lambda 5215000 104300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97921e+03 1.20204e+04 2.66945e+01 7.98704e+01 -9.07883e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42570e+04 -1.50431e+04 -1.24982e+05 3.09580e+04 -9.40243e+04 Temperature Pressure (bar) Constr. rmsd 2.99619e+02 -5.09661e+01 1.93131e-04 DD step 5219999 load imb.: force 9.0% Step Time Lambda 5220000 104400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94163e+03 1.20464e+04 2.06725e+01 5.04046e+01 -9.00534e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42777e+04 -1.51799e+04 -1.24452e+05 3.09143e+04 -9.35375e+04 Temperature Pressure (bar) Constr. rmsd 2.99197e+02 2.59143e+01 1.89737e-04 DD step 5224999 load imb.: force 9.0% Step Time Lambda 5225000 104500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10466e+03 1.21204e+04 9.92170e+00 3.09513e+01 -9.02715e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41099e+04 -1.52850e+04 -1.24400e+05 3.11750e+04 -9.32255e+04 Temperature Pressure (bar) Constr. rmsd 3.01719e+02 -3.12066e+00 1.90165e-04 DD step 5229999 load imb.: force 9.0% Step Time Lambda 5230000 104600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87228e+03 1.20225e+04 1.14709e+01 5.33426e+01 -9.01194e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44704e+04 -1.50101e+04 -1.24640e+05 3.09718e+04 -9.36686e+04 Temperature Pressure (bar) Constr. rmsd 2.99753e+02 -1.54416e+01 1.98686e-04 DD step 5234999 load imb.: force 10.1% Step Time Lambda 5235000 104700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93109e+03 1.20150e+04 1.68019e+01 7.52263e+01 -9.00135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47283e+04 -1.50858e+04 -1.24789e+05 3.05134e+04 -9.42760e+04 Temperature Pressure (bar) Constr. rmsd 2.95317e+02 -4.33918e-01 1.93243e-04 DD step 5239999 load imb.: force 9.9% Step Time Lambda 5240000 104800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.13741e+03 1.21166e+04 1.51135e+01 5.59254e+01 -8.95158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50514e+04 -1.52677e+04 -1.24510e+05 3.11353e+04 -9.33744e+04 Temperature Pressure (bar) Constr. rmsd 3.01336e+02 6.30515e+01 1.96013e-04 DD step 5244999 load imb.: force 11.1% Step Time Lambda 5245000 104900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01639e+03 1.18649e+04 8.57228e+00 6.33074e+01 -9.00832e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41756e+04 -1.51202e+04 -1.24426e+05 3.14969e+04 -9.29289e+04 Temperature Pressure (bar) Constr. rmsd 3.04835e+02 7.90485e+01 1.94211e-04 DD step 5249999 load imb.: force 10.0% Step Time Lambda 5250000 105000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99538e+03 1.20325e+04 1.06118e+01 7.99544e+01 -8.99856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43117e+04 -1.50562e+04 -1.24235e+05 3.11268e+04 -9.31083e+04 Temperature Pressure (bar) Constr. rmsd 3.01253e+02 5.04732e+01 1.99226e-04 DD step 5254999 load imb.: force 10.3% Step Time Lambda 5255000 105100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88759e+03 1.22294e+04 1.05940e+01 6.14455e+01 -9.00746e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40914e+04 -1.51657e+04 -1.24143e+05 3.07417e+04 -9.34010e+04 Temperature Pressure (bar) Constr. rmsd 2.97526e+02 -1.78258e+01 1.92699e-04 DD step 5259999 load imb.: force 9.1% Step Time Lambda 5260000 105200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94092e+03 1.18586e+04 1.96305e+01 5.90493e+01 -9.02295e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44987e+04 -1.49448e+04 -1.24795e+05 3.13252e+04 -9.34696e+04 Temperature Pressure (bar) Constr. rmsd 3.03173e+02 6.00725e+01 2.05506e-04 Writing checkpoint, step 5260230 at Thu Mar 5 09:15:54 2015 DD step 5264999 load imb.: force 9.9% Step Time Lambda 5265000 105300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97423e+03 1.19512e+04 9.16137e+00 4.84314e+01 -9.00232e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47868e+04 -1.51329e+04 -1.24960e+05 3.12382e+04 -9.37216e+04 Temperature Pressure (bar) Constr. rmsd 3.02331e+02 4.12802e+01 2.03634e-04 DD step 5269999 load imb.: force 8.9% Step Time Lambda 5270000 105400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04920e+03 1.20249e+04 3.12887e+01 7.15988e+01 -8.97607e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50451e+04 -1.51883e+04 -1.24817e+05 3.07878e+04 -9.40294e+04 Temperature Pressure (bar) Constr. rmsd 2.97972e+02 8.81681e-01 1.96910e-04 DD step 5274999 load imb.: force 11.0% Step Time Lambda 5275000 105500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88064e+03 1.22320e+04 2.49132e+01 8.61240e+01 -8.98154e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53519e+04 -1.52419e+04 -1.25186e+05 3.13303e+04 -9.38552e+04 Temperature Pressure (bar) Constr. rmsd 3.03223e+02 1.25465e+01 1.92482e-04 DD step 5279999 load imb.: force 9.2% Step Time Lambda 5280000 105600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00966e+03 1.19826e+04 3.83913e+01 3.97618e+01 -9.02775e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42944e+04 -1.51011e+04 -1.24603e+05 3.12917e+04 -9.33109e+04 Temperature Pressure (bar) Constr. rmsd 3.02849e+02 -1.84496e+01 1.97125e-04 DD step 5284999 load imb.: force 8.9% Step Time Lambda 5285000 105700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.87698e+03 1.20270e+04 1.06307e+01 7.56479e+01 -8.97186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48910e+04 -1.52116e+04 -1.24831e+05 3.11874e+04 -9.36435e+04 Temperature Pressure (bar) Constr. rmsd 3.01840e+02 9.27587e+01 1.95498e-04 DD step 5289999 load imb.: force 10.3% Step Time Lambda 5290000 105800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15431e+03 1.20372e+04 2.99625e+01 5.50584e+01 -8.96213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42011e+04 -1.51461e+04 -1.23692e+05 3.14094e+04 -9.22826e+04 Temperature Pressure (bar) Constr. rmsd 3.03989e+02 3.62619e+00 1.97593e-04 DD step 5294999 load imb.: force 10.1% Step Time Lambda 5295000 105900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94409e+03 1.20909e+04 1.54017e+01 5.45691e+01 -8.99963e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47144e+04 -1.50812e+04 -1.24687e+05 3.10829e+04 -9.36040e+04 Temperature Pressure (bar) Constr. rmsd 3.00828e+02 7.62325e+00 1.91683e-04 DD step 5299999 load imb.: force 9.6% Step Time Lambda 5300000 106000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07338e+03 1.21919e+04 1.03719e+01 5.44069e+01 -8.98853e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46538e+04 -1.51853e+04 -1.24394e+05 3.11731e+04 -9.32213e+04 Temperature Pressure (bar) Constr. rmsd 3.01701e+02 -9.74181e+00 2.09281e-04 DD step 5304999 load imb.: force 8.3% Step Time Lambda 5305000 106100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15893e+03 1.19947e+04 3.01903e+01 5.93457e+01 -8.98838e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43261e+04 -1.51627e+04 -1.24129e+05 3.09303e+04 -9.31991e+04 Temperature Pressure (bar) Constr. rmsd 2.99352e+02 -5.76984e+01 1.87355e-04 DD step 5309999 load imb.: force 9.7% Step Time Lambda 5310000 106200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24831e+03 1.23247e+04 1.84873e+01 4.36705e+01 -9.00856e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46371e+04 -1.52942e+04 -1.24382e+05 3.09723e+04 -9.34094e+04 Temperature Pressure (bar) Constr. rmsd 2.99758e+02 2.85446e+01 1.93963e-04 DD step 5314999 load imb.: force 10.3% Step Time Lambda 5315000 106300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06102e+03 1.19459e+04 1.46879e+01 5.98356e+01 -9.00000e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44116e+04 -1.52449e+04 -1.24575e+05 3.05927e+04 -9.39824e+04 Temperature Pressure (bar) Constr. rmsd 2.96084e+02 -1.40209e+02 1.97823e-04 DD step 5319999 load imb.: force 9.8% Step Time Lambda 5320000 106400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06170e+03 1.20888e+04 2.03270e+01 6.32494e+01 -8.97127e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43737e+04 -1.52309e+04 -1.24083e+05 3.06503e+04 -9.34329e+04 Temperature Pressure (bar) Constr. rmsd 2.96641e+02 -5.48983e+01 1.89103e-04 DD step 5324999 load imb.: force 8.9% Step Time Lambda 5325000 106500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99005e+03 1.22613e+04 1.38437e+01 7.86928e+01 -8.94485e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49235e+04 -1.51486e+04 -1.24177e+05 3.11289e+04 -9.30477e+04 Temperature Pressure (bar) Constr. rmsd 3.01273e+02 -3.23733e+01 1.91533e-04 DD step 5329999 load imb.: force 8.0% Step Time Lambda 5330000 106600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.82579e+03 1.18639e+04 1.68442e+01 5.18346e+01 -8.97959e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44823e+04 -1.50431e+04 -1.24563e+05 3.05801e+04 -9.39828e+04 Temperature Pressure (bar) Constr. rmsd 2.95962e+02 8.22940e+01 1.95850e-04 Writing checkpoint, step 5333065 at Thu Mar 5 09:30:54 2015 DD step 5334999 load imb.: force 8.5% Step Time Lambda 5335000 106700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06409e+03 1.20593e+04 9.59516e+00 4.75546e+01 -9.05922e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36224e+04 -1.51136e+04 -1.24148e+05 3.12634e+04 -9.28843e+04 Temperature Pressure (bar) Constr. rmsd 3.02575e+02 5.48247e+01 1.98203e-04 DD step 5339999 load imb.: force 10.9% Step Time Lambda 5340000 106800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19036e+03 1.20620e+04 1.14831e+01 6.98544e+01 -9.06749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46280e+04 -1.52061e+04 -1.25175e+05 3.15885e+04 -9.35868e+04 Temperature Pressure (bar) Constr. rmsd 3.05721e+02 1.11327e+02 2.10547e-04 DD step 5344999 load imb.: force 9.0% Step Time Lambda 5345000 106900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96376e+03 1.20592e+04 1.14456e+01 4.36088e+01 -9.04611e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46938e+04 -1.52282e+04 -1.25305e+05 3.10402e+04 -9.42650e+04 Temperature Pressure (bar) Constr. rmsd 3.00415e+02 -8.56927e+01 1.93860e-04 DD step 5349999 load imb.: force 11.7% Step Time Lambda 5350000 107000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26882e+03 1.20386e+04 2.53798e+01 7.58500e+01 -9.00357e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47017e+04 -1.52708e+04 -1.24600e+05 3.10322e+04 -9.35674e+04 Temperature Pressure (bar) Constr. rmsd 3.00337e+02 3.43070e+01 1.95423e-04 DD step 5354999 load imb.: force 11.1% Step Time Lambda 5355000 107100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05920e+03 1.20625e+04 2.65067e+01 6.03441e+01 -9.04591e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43703e+04 -1.51945e+04 -1.24815e+05 3.12766e+04 -9.35387e+04 Temperature Pressure (bar) Constr. rmsd 3.02703e+02 5.09895e+01 1.90910e-04 DD step 5359999 load imb.: force 10.9% Step Time Lambda 5360000 107200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27764e+03 1.19705e+04 1.59594e+01 5.75397e+01 -9.04266e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48672e+04 -1.52013e+04 -1.25173e+05 3.11753e+04 -9.39981e+04 Temperature Pressure (bar) Constr. rmsd 3.01723e+02 5.02522e+01 1.97749e-04 DD step 5364999 load imb.: force 11.1% Step Time Lambda 5365000 107300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03872e+03 1.20439e+04 2.43836e+01 4.61356e+01 -8.98412e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43475e+04 -1.52938e+04 -1.24329e+05 3.05542e+04 -9.37752e+04 Temperature Pressure (bar) Constr. rmsd 2.95711e+02 -5.07673e+01 2.06252e-04 DD step 5369999 load imb.: force 10.1% Step Time Lambda 5370000 107400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11581e+03 1.18492e+04 3.68528e+01 8.54206e+01 -8.99424e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46248e+04 -1.50654e+04 -1.24545e+05 3.09493e+04 -9.35961e+04 Temperature Pressure (bar) Constr. rmsd 2.99535e+02 3.53889e+01 1.84236e-04 DD step 5374999 load imb.: force 10.8% Step Time Lambda 5375000 107500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12752e+03 1.19611e+04 1.79077e+01 7.65887e+01 -9.04471e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38993e+04 -1.50823e+04 -1.24246e+05 3.06514e+04 -9.35942e+04 Temperature Pressure (bar) Constr. rmsd 2.96652e+02 -3.85668e+01 1.90748e-04 DD step 5379999 load imb.: force 11.7% Step Time Lambda 5380000 107600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19947e+03 1.19802e+04 1.86513e+01 4.82896e+01 -8.96120e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43974e+04 -1.51481e+04 -1.23911e+05 3.04613e+04 -9.34494e+04 Temperature Pressure (bar) Constr. rmsd 2.94813e+02 1.52872e+01 1.97323e-04 DD step 5384999 load imb.: force 11.3% Step Time Lambda 5385000 107700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17902e+03 1.20350e+04 1.35358e+01 4.04826e+01 -8.97347e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43818e+04 -1.51560e+04 -1.24004e+05 3.11795e+04 -9.28250e+04 Temperature Pressure (bar) Constr. rmsd 3.01763e+02 2.23261e+01 2.07261e-04 DD step 5389999 load imb.: force 9.5% Step Time Lambda 5390000 107800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03968e+03 1.18014e+04 2.02350e+01 4.06227e+01 -8.98448e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40413e+04 -1.50046e+04 -1.23989e+05 3.14628e+04 -9.25260e+04 Temperature Pressure (bar) Constr. rmsd 3.04505e+02 -1.50518e+01 1.99852e-04 DD step 5394999 load imb.: force 10.9% Step Time Lambda 5395000 107900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05340e+03 1.19585e+04 2.00102e+01 3.93846e+01 -8.95779e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41677e+04 -1.51968e+04 -1.23871e+05 3.09187e+04 -9.29523e+04 Temperature Pressure (bar) Constr. rmsd 2.99239e+02 -9.45163e+01 1.88953e-04 DD step 5399999 load imb.: force 8.9% Step Time Lambda 5400000 108000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03352e+03 1.19754e+04 1.48158e+01 5.98499e+01 -8.98275e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42121e+04 -1.51009e+04 -1.24057e+05 3.07336e+04 -9.33234e+04 Temperature Pressure (bar) Constr. rmsd 2.97448e+02 -2.28933e+00 1.92749e-04 DD step 5404999 load imb.: force 10.5% Step Time Lambda 5405000 108100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06726e+03 1.19306e+04 2.04684e+01 5.94410e+01 -9.02048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41287e+04 -1.51069e+04 -1.24363e+05 3.06876e+04 -9.36751e+04 Temperature Pressure (bar) Constr. rmsd 2.97002e+02 -2.20647e+01 1.96514e-04 DD step 5409999 load imb.: force 11.1% Step Time Lambda 5410000 108200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16424e+03 1.18943e+04 1.70745e+01 5.94850e+01 -9.00734e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.38284e+04 -1.51372e+04 -1.23904e+05 3.09890e+04 -9.29150e+04 Temperature Pressure (bar) Constr. rmsd 2.99919e+02 -6.23284e+01 1.90304e-04 DD step 5414999 load imb.: force 9.9% Step Time Lambda 5415000 108300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09057e+03 1.20112e+04 1.26663e+01 5.34618e+01 -8.98709e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41939e+04 -1.50148e+04 -1.23912e+05 3.08791e+04 -9.30325e+04 Temperature Pressure (bar) Constr. rmsd 2.98856e+02 6.55178e+00 1.83867e-04 Writing checkpoint, step 5415605 at Thu Mar 5 09:45:54 2015 DD step 5419999 load imb.: force 10.0% Step Time Lambda 5420000 108400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94468e+03 1.20215e+04 1.25919e+01 4.27122e+01 -8.99579e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46574e+04 -1.51194e+04 -1.24713e+05 3.12474e+04 -9.34659e+04 Temperature Pressure (bar) Constr. rmsd 3.02421e+02 9.35711e+01 1.94410e-04 DD step 5424999 load imb.: force 9.0% Step Time Lambda 5425000 108500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07150e+03 1.21493e+04 7.15667e+00 7.32879e+01 -8.96303e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47480e+04 -1.51612e+04 -1.24238e+05 3.13771e+04 -9.28611e+04 Temperature Pressure (bar) Constr. rmsd 3.03675e+02 3.77110e+01 1.83268e-04 DD step 5429999 load imb.: force 8.8% Step Time Lambda 5430000 108600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11472e+03 1.21686e+04 1.37110e+01 7.10634e+01 -9.00165e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42902e+04 -1.53122e+04 -1.24251e+05 3.05364e+04 -9.37144e+04 Temperature Pressure (bar) Constr. rmsd 2.95539e+02 -4.97814e+01 1.95613e-04 DD step 5434999 load imb.: force 9.4% Step Time Lambda 5435000 108700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07047e+03 1.18665e+04 2.08857e+01 3.70991e+01 -9.00653e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45115e+04 -1.51367e+04 -1.24719e+05 3.06417e+04 -9.40769e+04 Temperature Pressure (bar) Constr. rmsd 2.96558e+02 -2.76426e-02 1.95157e-04 DD step 5439999 load imb.: force 7.4% Step Time Lambda 5440000 108800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86603e+03 1.18614e+04 3.10527e+00 5.26321e+01 -9.00102e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37879e+04 -1.49563e+04 -1.23971e+05 3.08855e+04 -9.30857e+04 Temperature Pressure (bar) Constr. rmsd 2.98917e+02 2.38706e+01 1.99538e-04 DD step 5444999 load imb.: force 8.0% Step Time Lambda 5445000 108900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08360e+03 1.17329e+04 1.47301e+01 4.64546e+01 -8.96222e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40279e+04 -1.51041e+04 -1.23877e+05 3.14051e+04 -9.24715e+04 Temperature Pressure (bar) Constr. rmsd 3.03946e+02 6.31435e+01 2.04092e-04 DD step 5449999 load imb.: force 8.4% Step Time Lambda 5450000 109000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01800e+03 1.22958e+04 1.97424e+01 5.48227e+01 -8.98392e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52983e+04 -1.53480e+04 -1.25097e+05 3.10191e+04 -9.40781e+04 Temperature Pressure (bar) Constr. rmsd 3.00211e+02 7.57640e+01 1.99208e-04 DD step 5454999 load imb.: force 8.8% Step Time Lambda 5455000 109100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95338e+03 1.20111e+04 1.11406e+01 6.63466e+01 -9.05310e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43814e+04 -1.51091e+04 -1.24979e+05 3.10072e+04 -9.39723e+04 Temperature Pressure (bar) Constr. rmsd 3.00095e+02 -4.33034e+01 1.98332e-04 DD step 5459999 load imb.: force 8.3% Step Time Lambda 5460000 109200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14001e+03 1.21097e+04 2.11869e+01 4.47456e+01 -9.06158e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44036e+04 -1.51641e+04 -1.24868e+05 3.07062e+04 -9.41616e+04 Temperature Pressure (bar) Constr. rmsd 2.97183e+02 -1.74398e+01 2.00142e-04 DD step 5464999 load imb.: force 9.0% Step Time Lambda 5465000 109300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95853e+03 1.20654e+04 2.73876e+01 9.00555e+01 -8.97351e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44029e+04 -1.51812e+04 -1.24178e+05 3.06714e+04 -9.35064e+04 Temperature Pressure (bar) Constr. rmsd 2.96846e+02 -7.69991e+01 1.86468e-04 DD step 5469999 load imb.: force 8.3% Step Time Lambda 5470000 109400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96669e+03 1.21021e+04 1.84153e+01 5.58723e+01 -9.02865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43253e+04 -1.51010e+04 -1.24570e+05 3.11156e+04 -9.34542e+04 Temperature Pressure (bar) Constr. rmsd 3.01144e+02 1.82894e+01 2.01453e-04 DD step 5474999 load imb.: force 10.9% Step Time Lambda 5475000 109500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86667e+03 1.19496e+04 9.29215e+00 5.86176e+01 -9.02954e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46539e+04 -1.50424e+04 -1.25107e+05 3.08918e+04 -9.42156e+04 Temperature Pressure (bar) Constr. rmsd 2.98979e+02 -7.00315e+01 1.88315e-04 DD step 5479999 load imb.: force 9.4% Step Time Lambda 5480000 109600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94636e+03 1.20891e+04 1.80347e+01 4.53083e+01 -9.00829e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40972e+04 -1.51389e+04 -1.24220e+05 3.12554e+04 -9.29647e+04 Temperature Pressure (bar) Constr. rmsd 3.02498e+02 -6.09609e+01 2.08871e-04 DD step 5484999 load imb.: force 10.1% Step Time Lambda 5485000 109700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96350e+03 1.20055e+04 1.12483e+01 5.74664e+01 -9.01988e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46331e+04 -1.50996e+04 -1.24894e+05 3.08814e+04 -9.40123e+04 Temperature Pressure (bar) Constr. rmsd 2.98878e+02 5.59164e+01 2.02533e-04 DD step 5489999 load imb.: force 8.4% Step Time Lambda 5490000 109800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97530e+03 1.20131e+04 1.59540e+01 4.93017e+01 -8.98166e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45381e+04 -1.50709e+04 -1.24372e+05 3.12957e+04 -9.30763e+04 Temperature Pressure (bar) Constr. rmsd 3.02888e+02 -1.23490e+01 1.98448e-04 DD step 5494999 load imb.: force 10.7% Step Time Lambda 5495000 109900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12099e+03 1.17792e+04 1.66322e+01 5.74998e+01 -9.03629e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39713e+04 -1.50049e+04 -1.24365e+05 3.04805e+04 -9.38843e+04 Temperature Pressure (bar) Constr. rmsd 2.94998e+02 4.17528e+01 1.98791e-04 DD step 5499999 load imb.: force 8.4% Step Time Lambda 5500000 110000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19073e+03 1.21131e+04 8.80238e+00 4.18292e+01 -8.96921e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43237e+04 -1.50690e+04 -1.23730e+05 3.11049e+04 -9.26254e+04 Temperature Pressure (bar) Constr. rmsd 3.01041e+02 7.88413e+01 1.97284e-04 Writing checkpoint, step 5501310 at Thu Mar 5 10:00:54 2015 DD step 5504999 load imb.: force 10.9% Step Time Lambda 5505000 110100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05914e+03 1.21724e+04 2.02705e+01 8.70652e+01 -8.97573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45003e+04 -1.52495e+04 -1.24168e+05 3.07162e+04 -9.34520e+04 Temperature Pressure (bar) Constr. rmsd 2.97279e+02 1.70463e+01 2.03214e-04 DD step 5509999 load imb.: force 9.7% Step Time Lambda 5510000 110200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04776e+03 1.22227e+04 8.35705e+00 5.65984e+01 -8.98116e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50321e+04 -1.51847e+04 -1.24693e+05 3.10871e+04 -9.36059e+04 Temperature Pressure (bar) Constr. rmsd 3.00869e+02 6.59473e+01 2.00683e-04 DD step 5514999 load imb.: force 9.3% Step Time Lambda 5515000 110300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93517e+03 1.22388e+04 1.25994e+01 7.05929e+01 -9.04854e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43001e+04 -1.51759e+04 -1.24704e+05 3.12062e+04 -9.34980e+04 Temperature Pressure (bar) Constr. rmsd 3.02021e+02 7.42465e+00 1.96355e-04 DD step 5519999 load imb.: force 12.0% Step Time Lambda 5520000 110400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16434e+03 1.19618e+04 2.30032e+01 4.86553e+01 -9.01047e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42912e+04 -1.50361e+04 -1.24234e+05 3.07549e+04 -9.34795e+04 Temperature Pressure (bar) Constr. rmsd 2.97653e+02 -1.08020e+01 1.95356e-04 DD step 5524999 load imb.: force 10.4% Step Time Lambda 5525000 110500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21443e+03 1.19522e+04 7.96899e+00 6.20578e+01 -9.00121e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.37334e+04 -1.50435e+04 -1.23552e+05 3.11379e+04 -9.24144e+04 Temperature Pressure (bar) Constr. rmsd 3.01360e+02 -9.92417e+01 1.97149e-04 DD step 5529999 load imb.: force 10.4% Step Time Lambda 5530000 110600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12352e+03 1.21185e+04 2.24945e+01 3.89513e+01 -9.00624e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39061e+04 -1.51143e+04 -1.23779e+05 3.08591e+04 -9.29201e+04 Temperature Pressure (bar) Constr. rmsd 2.98662e+02 -2.65275e+01 1.92764e-04 DD step 5534999 load imb.: force 9.8% Step Time Lambda 5535000 110700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20922e+03 1.20579e+04 3.07562e+01 6.87812e+01 -9.07765e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40081e+04 -1.51986e+04 -1.24617e+05 3.12965e+04 -9.33201e+04 Temperature Pressure (bar) Constr. rmsd 3.02895e+02 -1.16134e+02 2.00235e-04 DD step 5539999 load imb.: force 8.7% Step Time Lambda 5540000 110800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01269e+03 1.21253e+04 1.91576e+01 6.07556e+01 -9.03147e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48876e+04 -1.51591e+04 -1.25144e+05 3.08748e+04 -9.42687e+04 Temperature Pressure (bar) Constr. rmsd 2.98814e+02 -9.94834e+00 2.06190e-04 DD step 5544999 load imb.: force 9.6% Step Time Lambda 5545000 110900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24561e+03 1.22822e+04 2.55171e+01 8.19099e+01 -8.95300e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50223e+04 -1.54258e+04 -1.24343e+05 3.10229e+04 -9.33199e+04 Temperature Pressure (bar) Constr. rmsd 3.00248e+02 9.57164e+00 1.97274e-04 DD step 5549999 load imb.: force 10.4% Step Time Lambda 5550000 111000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34941e+03 1.21576e+04 2.11457e+01 6.68677e+01 -9.01691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45040e+04 -1.52378e+04 -1.24316e+05 3.15180e+04 -9.27978e+04 Temperature Pressure (bar) Constr. rmsd 3.05039e+02 1.36350e+01 1.95265e-04 DD step 5554999 load imb.: force 12.8% Step Time Lambda 5555000 111100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08734e+03 1.20079e+04 8.44803e+00 7.36328e+01 -8.92576e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40690e+04 -1.51639e+04 -1.23313e+05 3.10353e+04 -9.22780e+04 Temperature Pressure (bar) Constr. rmsd 3.00367e+02 4.41526e+01 1.94313e-04 DD step 5559999 load imb.: force 9.7% Step Time Lambda 5560000 111200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12341e+03 1.19851e+04 2.97739e+01 6.82333e+01 -8.97402e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45875e+04 -1.51593e+04 -1.24280e+05 3.03697e+04 -9.39108e+04 Temperature Pressure (bar) Constr. rmsd 2.93925e+02 -4.31482e+01 1.77291e-04 DD step 5564999 load imb.: force 8.9% Step Time Lambda 5565000 111300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23150e+03 1.19314e+04 1.72881e+01 6.30220e+01 -8.98598e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44264e+04 -1.50701e+04 -1.24113e+05 3.09322e+04 -9.31809e+04 Temperature Pressure (bar) Constr. rmsd 2.99370e+02 7.93334e+01 2.01676e-04 DD step 5569999 load imb.: force 9.5% Step Time Lambda 5570000 111400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.77418e+03 1.20054e+04 2.52413e+01 6.75191e+01 -8.91470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48869e+04 -1.51468e+04 -1.24308e+05 3.10776e+04 -9.32307e+04 Temperature Pressure (bar) Constr. rmsd 3.00777e+02 1.77568e+01 1.91666e-04 DD step 5574999 load imb.: force 9.0% Step Time Lambda 5575000 111500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16008e+03 1.20823e+04 1.71093e+01 4.97573e+01 -9.00428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45770e+04 -1.51013e+04 -1.24412e+05 3.06558e+04 -9.37560e+04 Temperature Pressure (bar) Constr. rmsd 2.96694e+02 4.73063e+01 1.94640e-04 Writing checkpoint, step 5577115 at Thu Mar 5 10:15:54 2015 DD step 5579999 load imb.: force 9.4% Step Time Lambda 5580000 111600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11054e+03 1.20130e+04 1.64267e+01 4.60555e+01 -9.02085e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45843e+04 -1.51432e+04 -1.24750e+05 3.10556e+04 -9.36945e+04 Temperature Pressure (bar) Constr. rmsd 3.00563e+02 9.17007e+01 1.95905e-04 DD step 5584999 load imb.: force 10.4% Step Time Lambda 5585000 111700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08488e+03 1.20537e+04 6.52063e+00 5.40609e+01 -9.03132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46267e+04 -1.53230e+04 -1.25064e+05 3.10884e+04 -9.39754e+04 Temperature Pressure (bar) Constr. rmsd 3.00881e+02 5.51499e+01 2.01528e-04 DD step 5589999 load imb.: force 11.4% Step Time Lambda 5590000 111800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15455e+03 1.20654e+04 2.20900e+01 5.89850e+01 -9.01631e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40853e+04 -1.52353e+04 -1.24183e+05 3.13733e+04 -9.28094e+04 Temperature Pressure (bar) Constr. rmsd 3.03638e+02 -1.00381e+02 1.91142e-04 DD step 5594999 load imb.: force 11.0% Step Time Lambda 5595000 111900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02400e+03 1.20834e+04 1.77128e+01 8.26931e+01 -9.01129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.40869e+04 -1.51150e+04 -1.24107e+05 3.08424e+04 -9.32645e+04 Temperature Pressure (bar) Constr. rmsd 2.98501e+02 5.22578e+01 2.01294e-04 DD step 5599999 load imb.: force 10.4% Step Time Lambda 5600000 112000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01253e+03 1.19746e+04 2.76320e+01 4.92197e+01 -9.01205e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43885e+04 -1.50767e+04 -1.24522e+05 3.13800e+04 -9.31417e+04 Temperature Pressure (bar) Constr. rmsd 3.03703e+02 -1.30237e+02 1.97339e-04 DD step 5604999 load imb.: force 10.0% Step Time Lambda 5605000 112100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14605e+03 1.18641e+04 2.21735e+01 4.58637e+01 -8.97428e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.36467e+04 -1.50849e+04 -1.23396e+05 3.07331e+04 -9.26631e+04 Temperature Pressure (bar) Constr. rmsd 2.97443e+02 -3.94425e+01 2.04978e-04 DD step 5609999 load imb.: force 13.0% Step Time Lambda 5610000 112200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07110e+03 1.20793e+04 1.67441e+01 6.56188e+01 -8.99749e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42085e+04 -1.51762e+04 -1.24127e+05 3.09376e+04 -9.31893e+04 Temperature Pressure (bar) Constr. rmsd 2.99421e+02 9.26324e+00 1.88177e-04 DD step 5614999 load imb.: force 8.7% Step Time Lambda 5615000 112300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97335e+03 1.18405e+04 1.73798e+01 4.76346e+01 -8.95340e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44768e+04 -1.50885e+04 -1.24220e+05 3.11286e+04 -9.30918e+04 Temperature Pressure (bar) Constr. rmsd 3.01271e+02 9.28433e+01 2.02001e-04 DD step 5619999 load imb.: force 10.7% Step Time Lambda 5620000 112400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07747e+03 1.17615e+04 1.22660e+01 5.90347e+01 -9.07248e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42583e+04 -1.51074e+04 -1.25180e+05 3.08852e+04 -9.42951e+04 Temperature Pressure (bar) Constr. rmsd 2.98915e+02 -1.02611e+01 2.00769e-04 DD step 5624999 load imb.: force 9.7% Step Time Lambda 5625000 112500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03349e+03 1.21082e+04 1.41823e+01 5.14659e+01 -9.06781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42834e+04 -1.50536e+04 -1.24808e+05 3.12136e+04 -9.35942e+04 Temperature Pressure (bar) Constr. rmsd 3.02093e+02 1.95284e+01 2.01088e-04 DD step 5629999 load imb.: force 10.1% Step Time Lambda 5630000 112600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14436e+03 1.20519e+04 1.48944e+01 5.28806e+01 -8.98358e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46243e+04 -1.51099e+04 -1.24306e+05 3.06999e+04 -9.36061e+04 Temperature Pressure (bar) Constr. rmsd 2.97121e+02 -9.48381e+01 1.89549e-04 DD step 5634999 load imb.: force 94.3% Step Time Lambda 5635000 112700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.83534e+03 1.20179e+04 9.35689e+00 4.72085e+01 -8.97549e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45598e+04 -1.50029e+04 -1.24408e+05 3.11523e+04 -9.32554e+04 Temperature Pressure (bar) Constr. rmsd 3.01500e+02 -4.41546e+01 2.01863e-04 DD step 5639999 load imb.: force 10.6% Step Time Lambda 5640000 112800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07812e+03 1.20206e+04 4.15690e+01 5.89876e+01 -9.00496e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44600e+04 -1.50732e+04 -1.24384e+05 3.14840e+04 -9.28995e+04 Temperature Pressure (bar) Constr. rmsd 3.04710e+02 -5.90743e+00 2.05968e-04 DD step 5644999 load imb.: force 8.7% Step Time Lambda 5645000 112900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01655e+03 1.17903e+04 1.51639e+01 4.84171e+01 -8.99190e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43456e+04 -1.49212e+04 -1.24315e+05 3.15431e+04 -9.27722e+04 Temperature Pressure (bar) Constr. rmsd 3.05282e+02 1.28388e+02 2.06954e-04 DD step 5649999 load imb.: force 10.5% Step Time Lambda 5650000 113000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02456e+03 1.19275e+04 1.84439e+01 7.17865e+01 -8.98225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39225e+04 -1.50438e+04 -1.23746e+05 3.07996e+04 -9.29469e+04 Temperature Pressure (bar) Constr. rmsd 2.98087e+02 3.55273e+01 2.00190e-04 Writing checkpoint, step 5652355 at Thu Mar 5 10:30:54 2015 DD step 5654999 load imb.: force 10.6% Step Time Lambda 5655000 113100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02592e+03 1.20565e+04 1.41545e+01 5.63123e+01 -8.97250e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41727e+04 -1.49721e+04 -1.23717e+05 3.09494e+04 -9.27674e+04 Temperature Pressure (bar) Constr. rmsd 2.99536e+02 -3.52104e+01 1.96954e-04 DD step 5659999 load imb.: force 8.2% Step Time Lambda 5660000 113200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14344e+03 1.21461e+04 2.30651e+01 7.32780e+01 -9.02804e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48188e+04 -1.51360e+04 -1.24849e+05 3.05574e+04 -9.42920e+04 Temperature Pressure (bar) Constr. rmsd 2.95742e+02 4.95962e+01 1.78486e-04 DD step 5664999 load imb.: force 8.9% Step Time Lambda 5665000 113300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98400e+03 1.22370e+04 1.45930e+01 6.16602e+01 -8.99899e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44240e+04 -1.51258e+04 -1.24242e+05 3.11920e+04 -9.30504e+04 Temperature Pressure (bar) Constr. rmsd 3.01884e+02 -5.38150e+01 1.96681e-04 DD step 5669999 load imb.: force 9.2% Step Time Lambda 5670000 113400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99982e+03 1.19229e+04 1.78861e+01 6.27270e+01 -8.98826e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44792e+04 -1.49990e+04 -1.24358e+05 3.10343e+04 -9.33233e+04 Temperature Pressure (bar) Constr. rmsd 3.00358e+02 -2.93008e+01 2.01927e-04 DD step 5674999 load imb.: force 10.9% Step Time Lambda 5675000 113500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10481e+03 1.19742e+04 9.66077e+00 5.28974e+01 -9.00563e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41425e+04 -1.50046e+04 -1.24062e+05 3.11743e+04 -9.28875e+04 Temperature Pressure (bar) Constr. rmsd 3.01713e+02 1.79596e+01 1.96314e-04 DD step 5679999 load imb.: force 9.2% Step Time Lambda 5680000 113600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08499e+03 1.19550e+04 1.21788e+01 4.07685e+01 -9.01390e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42529e+04 -1.51112e+04 -1.24410e+05 3.10475e+04 -9.33626e+04 Temperature Pressure (bar) Constr. rmsd 3.00486e+02 -3.46276e+01 1.92072e-04 DD step 5684999 load imb.: force 8.4% Step Time Lambda 5685000 113700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06528e+03 1.19550e+04 1.72550e+01 5.73890e+01 -8.99511e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41222e+04 -1.49642e+04 -1.23943e+05 3.10205e+04 -9.29220e+04 Temperature Pressure (bar) Constr. rmsd 3.00225e+02 9.03599e+01 1.93517e-04 DD step 5689999 load imb.: force 10.6% Step Time Lambda 5690000 113800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98101e+03 1.21988e+04 2.04074e+01 5.69931e+01 -9.04068e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41686e+04 -1.51583e+04 -1.24477e+05 3.08765e+04 -9.36000e+04 Temperature Pressure (bar) Constr. rmsd 2.98830e+02 -8.98587e+00 1.94780e-04 DD step 5694999 load imb.: force 9.8% Step Time Lambda 5695000 113900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94597e+03 1.19971e+04 1.57094e+01 5.66511e+01 -9.04617e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45625e+04 -1.51308e+04 -1.25140e+05 3.04362e+04 -9.47035e+04 Temperature Pressure (bar) Constr. rmsd 2.94569e+02 -1.25343e+02 1.87645e-04 DD step 5699999 load imb.: force 9.7% Step Time Lambda 5700000 114000.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98760e+03 1.19798e+04 1.27744e+01 6.67402e+01 -8.99457e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44563e+04 -1.51020e+04 -1.24457e+05 3.13145e+04 -9.31426e+04 Temperature Pressure (bar) Constr. rmsd 3.03070e+02 -1.82010e+01 2.00190e-04 DD step 5704999 load imb.: force 8.6% Step Time Lambda 5705000 114100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85378e+03 1.19740e+04 1.63457e+01 5.95432e+01 -9.02056e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.39570e+04 -1.50814e+04 -1.24340e+05 3.11219e+04 -9.32185e+04 Temperature Pressure (bar) Constr. rmsd 3.01205e+02 -2.98278e+00 2.25435e-04 DD step 5709999 load imb.: force 10.2% Step Time Lambda 5710000 114200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16348e+03 1.21386e+04 1.39501e+01 6.49476e+01 -9.01614e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47114e+04 -1.52802e+04 -1.24772e+05 3.09294e+04 -9.38426e+04 Temperature Pressure (bar) Constr. rmsd 2.99342e+02 6.61452e+01 1.89104e-04 Received the INT signal, stopping at the next NS step Step Time Lambda 5713915 114278.30000 0.00000 Writing checkpoint, step 5713915 at Thu Mar 5 10:42:14 2015 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23516e+03 1.18610e+04 8.25534e+00 4.84163e+01 -8.97400e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44127e+04 -1.52737e+04 -1.24274e+05 3.09390e+04 -9.33346e+04 Temperature Pressure (bar) Constr. rmsd 2.99436e+02 -7.89861e+01 0.00000e+00 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 5713916 steps using 57141 frames Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04917e+03 1.20579e+04 1.72127e+01 5.91118e+01 -8.99850e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44277e+04 -1.51518e+04 -1.24381e+05 3.10188e+04 -9.33622e+04 Temperature Pressure (bar) Constr. rmsd 3.00207e+02 1.11548e+00 0.00000e+00 Box-X Box-Y Box-Z 6.22875e+00 6.22875e+00 1.29279e+01 Total Virial (kJ/mol) 1.03476e+04 -1.55030e+00 9.74209e-01 -1.55017e+00 1.03427e+04 -1.45164e+00 9.74219e-01 -1.45167e+00 1.02823e+04 Pressure (bar) 9.73887e-01 8.41605e-02 -1.24567e-01 8.41522e-02 1.44560e+00 1.34848e-01 -1.24567e-01 1.34850e-01 9.26957e-01 Epot (kJ/mol) Coul-SR LJ-SR Protein-Protein 7.74369e-02 -4.48335e+02 Protein-POPC -4.55337e-01 -9.85955e-01 Protein-CHOL 0.00000e+00 -3.10213e-04 Protein-PW -4.08623e+02 -8.47382e+02 POPC-POPC -1.10383e+03 -1.60678e+04 POPC-CHOL 0.00000e+00 -1.05429e+04 POPC-PW -3.91380e+03 -8.21542e+03 CHOL-CHOL 0.00000e+00 -5.42991e+02 CHOL-PW 0.00000e+00 -4.80999e+02 PW-PW -2.90010e+04 -5.28382e+04 T-Protein T-POPC_CHOL T-PW 3.00575e+02 2.98715e+02 3.00546e+02 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- NB VdW [V&F] 633911.377681 633911.378 0.1 NB VdW [F] 53946742.075726 53946742.076 7.2 NB Elec. [V&F] 1831552.626264 1831552.626 0.2 NB Elec. [F] 121679277.683549 121679277.684 16.2 NB VdW & Elec. [V&F] 13820.523423 13820.523 0.0 NB VdW & Elec. [F] 955309.905013 955309.905 0.1 Calc Weights 178822.715136 6437617.745 0.9 Spread Q Bspline 3814884.589568 7629769.179 1.0 Gather F Bspline 3814884.589568 22889307.537 3.0 3D-FFT 63016802.549064 504134420.393 67.1 Solve PME 92702.573184 5932964.684 0.8 NS-Pairs 750708.410890 15764876.629 2.1 Reset In Box 5341.372416 16024.117 0.0 CG-CoM 11921.533120 35764.599 0.0 Bonds 7616.650028 449382.352 0.1 Angles 22409.978552 3764876.397 0.5 Propers 79.994824 18318.815 0.0 Impropers 285.695800 59424.726 0.0 Virial 12230.074368 220141.339 0.0 Stop-CM 596.094912 5960.949 0.0 Calc-Ekin 23843.045376 643762.225 0.1 Lincs 35176.332269 2110579.936 0.3 Lincs-Mat 258870.692148 1035482.769 0.1 Constraint-V 70352.652220 562821.218 0.1 Constraint-Vir 7035.268899 168846.454 0.0 Virtual Site 3 315.408200 11670.103 0.0 Virtual Site 3out 630.816400 54881.027 0.0 ----------------------------------------------------------------------------- Total 751007507.383 100.0 ----------------------------------------------------------------------------- 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 8583.3 av. #atoms communicated per step for vsites: 3 x 42.0 av. #atoms communicated per step for LINCS: 2 x 112.5 Average load imbalance: 9.9 % Part of the total run time spent waiting due to load imbalance: 0.8 % 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. 6 1 1142784 1589.730 23788.319 2.4 DD comm. load 6 1 57141 1.721 25.755 0.0 Vsite constr. 6 1 5713916 440.137 6586.098 0.7 Neighbor search 6 1 1142784 2992.822 44783.847 4.6 Comm. coord. 6 1 5713916 1070.645 16020.871 1.6 Force 6 1 5713916 6273.284 93871.857 9.6 Wait + Comm. F 6 1 5713916 489.117 7319.026 0.7 PME mesh 6 1 5713916 49702.248 743732.028 75.9 Vsite spread 6 1 6856700 264.581 3959.120 0.4 Write traj. 6 1 1216 1.278 19.126 0.0 Update 6 1 5713916 551.866 8257.983 0.8 Constraints 6 1 5713916 1826.747 27334.985 2.8 Comm. energies 6 1 1142784 67.651 1012.314 0.1 Rest 6 211.795 3169.241 0.3 ----------------------------------------------------------------------------- Total 6 65483.623 979880.571 100.0 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- PME redist. X/F 6 1 11427832 12449.579 186292.386 19.0 PME spread/gather 6 1 11427832 6315.942 94510.174 9.6 PME 3D-FFT 6 1 11427832 18034.902 269869.768 27.5 PME 3D-FFT Comm. 6 1 11427832 11102.936 166141.566 17.0 PME solve 6 1 5713916 1786.388 26731.057 2.7 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 352931.290 65483.623 539.0 18h11:23 (ns/day) (hour/ns) Performance: 150.780 0.159 Finished mdrun on node 0 Thu Mar 5 10:42:17 2015