Log file opened on Fri Dec 12 17:18:21 2014 Host: etna.ii.uib.no pid: 15098 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 (-: Getting the Right Output Means no Artefacts in Calculating Stuff :-) 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 = 500000000 init-step = 0 cutoff-scheme = Group ns_type = Grid nstlist = 5 ndelta = 2 nstcomm = 100 comm-mode = Linear nstlog = 5000 nstxout = 500000 nstvout = 500000 nstfout = 500000 nstcalcenergy = 100 nstenergy = 5000 nstxtcout = 5000 init-t = 0 delta-t = 0.002 xtcprec = 1000 fourierspacing = 0.12 nkx = 64 nky = 64 nkz = 96 pme-order = 4 ewald-rtol = 1e-05 ewald-geometry = 0 epsilon-surface = 0 optimize-fft = FALSE ePBC = xyz bPeriodicMols = FALSE bContinuation = FALSE bShakeSOR = FALSE etc = V-rescale bPrintNHChains = FALSE nsttcouple = 5 epc = Parrinello-Rahman epctype = Semiisotropic nstpcouple = 5 tau-p = 4 ref-p (3x3): ref-p[ 0]={ 1.01300e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.01300e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.01300e+00} compress (3x3): compress[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 verlet-buffer-drift = 0.005 rlist = 1.2 rlistlong = 1.4 nstcalclr = 5 rtpi = 0.05 coulombtype = PME coulomb-modifier = None rcoulomb-switch = 0 rcoulomb = 1.2 vdwtype = Switch vdw-modifier = None rvdw-switch = 1.2 rvdw = 1.4 epsilon-r = 1 epsilon-rf = inf tabext = 1 implicit-solvent = No gb-algorithm = Still gb-epsilon-solvent = 80 nstgbradii = 1 rgbradii = 1 gb-saltconc = 0 gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation sa-surface-tension = 2.05016 DispCorr = No bSimTemp = FALSE free-energy = no nwall = 0 wall-type = 9-3 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = no rotation = FALSE disre = No disre-weighting = Conservative disre-mixed = FALSE dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orires-fc = 0 orires-tau = 0 nstorireout = 100 dihre-fc = 0 em-stepsize = 0.01 em-tol = 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: 628.983 41424.9 67870.1 ref-t: 310 310 310 tau-t: 0.1 0.1 0.1 anneal: No No No ann-npoints: 0 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 0 energygrp-flags[ 1]: 0 0 efield-x: n = 0 efield-xt: n = 0 efield-y: n = 0 efield-yt: n = 0 efield-z: n = 0 efield-zt: n = 0 bQMMM = FALSE QMconstraints = 0 QMMMscheme = 0 scalefactor = 1 qm-opts: ngQM = 0 Initializing Domain Decomposition on 8 nodes Dynamic load balancing: auto Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 0.411 nm, LJ-14, atoms 150 152 multi-body bonded interactions: 0.412 nm, CMAP Dih., atoms 279 301 Minimum cell size due to bonded interactions: 0.453 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.819 nm Estimated maximum distance required for P-LINCS: 0.819 nm This distance will limit the DD cell size, you can override this with -rcon 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 8 cells with a minimum initial size of 1.024 nm The maximum allowed number of cells is: X 7 Y 7 Z 10 Domain decomposition grid 4 x 1 x 2, separate PME nodes 0 PME domain decomposition: 8 x 1 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 8 MPI threads Detecting CPU-specific acceleration. Present hardware specification: Vendor: GenuineIntel Brand: Intel(R) Xeon(R) CPU E5-2609 v2 @ 2.50GHz Family: 6 Model: 62 Stepping: 4 Features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Acceleration most likely to fit this hardware: AVX_256 Acceleration selected at GROMACS compile time: AVX_256 Table routines are used for coulomb: FALSE Table routines are used for vdw: 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 1.2 and 1.4 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.4 System total charge: 0.000 Generated table with 1200 data points for Ewald. Tabscale = 500 points/nm Generated table with 1200 data points for LJ6Switch. Tabscale = 500 points/nm Generated table with 1200 data points for LJ12Switch. Tabscale = 500 points/nm Generated table with 1200 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1200 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1200 data points for 1-4 LJ12. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3322 Removing pbc first time Pinning threads with an auto-selected logical core stride of 1 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 20801 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Linking all bonded interactions to atoms There are 116439 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME The initial number of communication pulses is: X 1 Z 1 The initial domain decomposition cell size is: X 1.81 nm Z 5.14 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.400 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.400 nm multi-body bonded interactions (-rdd) 1.400 nm atoms separated by up to 5 constraints (-rcon) 1.813 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 Z 1 The minimum size for domain decomposition cells is 1.400 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.77 Z 0.27 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.400 nm two-body bonded interactions (-rdd) 1.400 nm multi-body bonded interactions (-rdd) 1.400 nm atoms separated by up to 5 constraints (-rcon) 1.400 nm Making 2D domain decomposition grid 4 x 1 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: 54888 Atoms Charge group distribution at step 0: 3974 4047 3977 4148 3951 4054 4048 4065 Grid: 6 x 13 x 12 cells Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) RMS relative constraint deviation after constraining: 5.92e-06 Initial temperature: 309.355 K Started mdrun on node 0 Thu Jan 1 01:00:00 1970 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 3.58304e+04 3.96847e+04 1.25464e+02 -4.27788e+01 5.35706e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.65463e+04 1.07044e+04 -5.72549e+02 -5.72869e+05 -7.29897e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -5.65627e+05 1.41493e+05 -4.24135e+05 3.09624e+02 -6.52370e+03 Constr. rmsd 1.10899e-05 DD step 4 load imb.: force 1.7% DD step 4999 load imb.: force 1.2% Step Time Lambda 5000 10.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.14789e+04 3.95872e+04 4.37382e+02 -2.16049e+01 6.32218e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.52741e+04 1.07124e+04 -5.80351e+02 -4.90860e+05 -7.29391e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.65492e+05 1.41477e+05 -3.24015e+05 3.09590e+02 4.79382e+01 Constr. rmsd 8.18668e-06 DD step 9999 load imb.: force 2.6% Step Time Lambda 10000 20.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.12596e+04 3.88726e+04 3.77985e+02 -3.96582e+01 6.36428e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.53772e+04 9.75941e+03 -5.86829e+02 -4.92000e+05 -7.25119e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.68621e+05 1.41658e+05 -3.26963e+05 3.09986e+02 2.10355e+02 Constr. rmsd 8.10342e-06 Writing checkpoint, step 13815 at Fri Dec 12 17:33:21 2014 DD step 14999 load imb.: force 1.9% Step Time Lambda 15000 30.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.09136e+04 3.83504e+04 4.03416e+02 -4.10648e+01 6.26058e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.48092e+04 9.99809e+03 -5.86590e+02 -4.92733e+05 -7.42088e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.69665e+05 1.41920e+05 -3.27744e+05 3.10560e+02 2.05143e+02 Constr. rmsd 8.00320e-06 DD step 19999 load imb.: force 3.1% Step Time Lambda 20000 40.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05928e+04 3.79144e+04 4.02560e+02 -2.35835e+01 6.43326e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.45185e+04 9.45743e+03 -5.87045e+02 -4.91860e+05 -7.46819e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.69656e+05 1.41212e+05 -3.28445e+05 3.09009e+02 9.13240e+01 Constr. rmsd 8.22349e-06 DD step 24999 load imb.: force 2.5% Step Time Lambda 25000 50.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.08409e+04 3.81207e+04 3.71722e+02 -3.79832e+01 6.22032e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.44314e+04 8.85208e+03 -5.87817e+02 -4.92433e+05 -7.46928e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.70554e+05 1.41155e+05 -3.29399e+05 3.08885e+02 -2.43886e+00 Constr. rmsd 7.95900e-06 Writing checkpoint, step 27390 at Fri Dec 12 17:48:21 2014 DD step 29999 load imb.: force 2.5% Step Time Lambda 30000 60.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.08413e+04 3.77117e+04 4.34886e+02 -3.46683e+01 6.29019e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.39791e+04 9.30193e+03 -5.91033e+02 -4.93914e+05 -7.77444e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.71713e+05 1.41581e+05 -3.30132e+05 3.09817e+02 6.90373e+01 Constr. rmsd 8.30500e-06 DD step 34999 load imb.: force 2.0% Step Time Lambda 35000 70.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05236e+04 3.75463e+04 3.82708e+02 -4.52166e+01 6.05518e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.38407e+04 8.73076e+03 -5.89338e+02 -4.93856e+05 -7.73822e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72831e+05 1.42234e+05 -3.30596e+05 3.11247e+02 -2.06125e+02 Constr. rmsd 8.44289e-06 DD step 39999 load imb.: force 1.8% Step Time Lambda 40000 80.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.00526e+04 3.75685e+04 4.67018e+02 -4.15610e+01 6.19677e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.33533e+04 8.26879e+03 -5.90823e+02 -4.92434e+05 -7.90391e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.71770e+05 1.41288e+05 -3.30482e+05 3.09175e+02 -1.56440e+02 Constr. rmsd 8.57624e-06 Writing checkpoint, step 40965 at Fri Dec 12 18:03:21 2014 DD step 44999 load imb.: force 2.5% Step Time Lambda 45000 90.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05773e+04 3.71897e+04 4.08127e+02 -4.38533e+01 6.18224e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.28515e+04 9.32891e+03 -5.90990e+02 -4.94930e+05 -7.97559e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72705e+05 1.41812e+05 -3.30894e+05 3.10322e+02 -1.24225e+02 Constr. rmsd 8.12929e-06 DD step 49999 load imb.: force 2.1% Step Time Lambda 50000 100.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07904e+04 3.70161e+04 3.55888e+02 -2.98478e+01 6.20502e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.29945e+04 9.81274e+03 -5.89968e+02 -4.94562e+05 -7.92416e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.71921e+05 1.40798e+05 -3.31123e+05 3.08103e+02 -4.99092e+01 Constr. rmsd 8.17500e-06 Writing checkpoint, step 54590 at Fri Dec 12 18:18:21 2014 DD step 54999 load imb.: force 1.8% Step Time Lambda 55000 110.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.02000e+04 3.70662e+04 4.09876e+02 -5.13482e+01 6.28867e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.23319e+04 1.01628e+04 -5.89572e+02 -4.96359e+05 -8.02831e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73233e+05 1.41785e+05 -3.31447e+05 3.10264e+02 1.22604e+02 Constr. rmsd 7.86439e-06 DD step 59999 load imb.: force 2.9% Step Time Lambda 60000 120.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04668e+04 3.69518e+04 3.49863e+02 -3.74508e+01 6.18004e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.23724e+04 9.94603e+03 -5.92924e+02 -4.96276e+05 -8.06472e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73449e+05 1.41380e+05 -3.32069e+05 3.09378e+02 1.88979e+02 Constr. rmsd 8.14249e-06 DD step 64999 load imb.: force 2.0% Step Time Lambda 65000 130.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.13291e+04 3.69824e+04 4.12079e+02 -4.50318e+01 6.30503e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.20823e+04 9.12263e+03 -5.91923e+02 -4.94958e+05 -8.24400e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.71770e+05 1.41668e+05 -3.30102e+05 3.10008e+02 9.54975e+01 Constr. rmsd 8.10162e-06 Writing checkpoint, step 68190 at Fri Dec 12 18:33:21 2014 DD step 69999 load imb.: force 2.6% Step Time Lambda 70000 140.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.14218e+04 3.70473e+04 4.36117e+02 -3.15166e+01 6.13461e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.29450e+04 9.37871e+03 -5.88506e+02 -4.93315e+05 -8.02316e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.70485e+05 1.41902e+05 -3.28583e+05 3.10519e+02 -1.10465e+02 Constr. rmsd 8.56958e-06 DD step 74999 load imb.: force 1.6% Step Time Lambda 75000 150.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06486e+04 3.69573e+04 4.49764e+02 -5.11541e+01 6.24338e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.17740e+04 9.36701e+03 -5.92867e+02 -4.96675e+05 -8.30053e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73728e+05 1.41114e+05 -3.32613e+05 3.08796e+02 1.74308e+02 Constr. rmsd 8.01331e-06 DD step 79999 load imb.: force 2.3% Step Time Lambda 80000 160.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.03884e+04 3.67424e+04 4.23476e+02 -1.93471e+01 6.12247e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.15945e+04 8.85588e+03 -5.93091e+02 -4.95484e+05 -8.47459e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73633e+05 1.41471e+05 -3.32162e+05 3.09576e+02 1.35780e+02 Constr. rmsd 8.06239e-06 Writing checkpoint, step 81815 at Fri Dec 12 18:48:21 2014 DD step 84999 load imb.: force 3.1% Step Time Lambda 85000 170.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.11202e+04 3.65001e+04 3.55192e+02 -3.70524e+01 6.00750e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.16828e+04 9.35696e+03 -5.93622e+02 -4.96124e+05 -8.36466e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73463e+05 1.41709e+05 -3.31754e+05 3.10097e+02 6.18621e+01 Constr. rmsd 8.62842e-06 DD step 89999 load imb.: force 3.3% Step Time Lambda 90000 180.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.14090e+04 3.62053e+04 3.68172e+02 -2.66652e+01 6.00717e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.18629e+04 8.81948e+03 -5.92717e+02 -4.95347e+05 -8.32562e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73346e+05 1.41425e+05 -3.31921e+05 3.09476e+02 -9.93061e+00 Constr. rmsd 8.45565e-06 DD step 94999 load imb.: force 1.3% Step Time Lambda 95000 190.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.03541e+04 3.65302e+04 4.27488e+02 -4.20106e+01 6.15066e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.20072e+04 9.68058e+03 -5.90552e+02 -4.96452e+05 -8.28334e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74232e+05 1.41721e+05 -3.32511e+05 3.10124e+02 -1.57767e+01 Constr. rmsd 8.53815e-06 Writing checkpoint, step 95415 at Fri Dec 12 19:03:21 2014 DD step 99999 load imb.: force 1.2% Step Time Lambda 100000 200.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06726e+04 3.67519e+04 4.04168e+02 -3.48091e+01 6.19652e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.19282e+04 9.58772e+03 -5.89584e+02 -4.94905e+05 -8.33422e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72179e+05 1.41295e+05 -3.30883e+05 3.09192e+02 9.82928e+01 Constr. rmsd 8.14867e-06 DD step 104999 load imb.: force 4.0% Step Time Lambda 105000 210.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.01108e+04 3.66636e+04 4.23936e+02 -3.18534e+01 6.28949e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.11608e+04 9.05676e+03 -5.92363e+02 -4.96547e+05 -8.60281e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74390e+05 1.41192e+05 -3.33198e+05 3.08967e+02 4.30200e+01 Constr. rmsd 8.31483e-06 Writing checkpoint, step 108990 at Fri Dec 12 19:18:21 2014 DD step 109999 load imb.: force 3.8% Step Time Lambda 110000 220.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.13084e+04 3.59958e+04 4.18698e+02 -2.73570e+01 6.14622e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.10266e+04 1.04463e+04 -5.88812e+02 -4.96534e+05 -8.53209e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72393e+05 1.41435e+05 -3.30959e+05 3.09497e+02 -8.93233e+01 Constr. rmsd 8.26991e-06 DD step 114999 load imb.: force 2.8% Step Time Lambda 115000 230.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05914e+04 3.63015e+04 3.99051e+02 -4.16010e+01 6.16875e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.09793e+04 8.31099e+03 -5.92302e+02 -4.94946e+05 -8.56097e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73348e+05 1.40834e+05 -3.32514e+05 3.08182e+02 -3.58462e+01 Constr. rmsd 8.15600e-06 DD step 119999 load imb.: force 1.5% Step Time Lambda 120000 240.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.12801e+04 3.64976e+04 3.89192e+02 -3.27088e+01 6.17274e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.05731e+04 9.00837e+03 -5.91857e+02 -4.95378e+05 -8.71594e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.71944e+05 1.41400e+05 -3.30543e+05 3.09422e+02 -8.86314e+01 Constr. rmsd 8.30573e-06 Writing checkpoint, step 122595 at Fri Dec 12 19:33:21 2014 DD step 124999 load imb.: force 1.6% Step Time Lambda 125000 250.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 4.99714e+04 3.61030e+04 4.14667e+02 -3.55907e+01 6.20228e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.07788e+04 8.43685e+03 -5.88106e+02 -4.93057e+05 -8.52916e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.71860e+05 1.40402e+05 -3.31458e+05 3.07238e+02 -1.00791e+02 Constr. rmsd 8.29619e-06 DD step 129999 load imb.: force 2.0% Step Time Lambda 130000 260.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.09926e+04 3.58231e+04 4.32948e+02 -3.13336e+01 6.00664e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.04047e+04 8.11641e+03 -5.90768e+02 -4.95190e+05 -8.79841e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73643e+05 1.41805e+05 -3.31838e+05 3.10307e+02 -3.31043e+02 Constr. rmsd 8.40939e-06 DD step 134999 load imb.: force 4.8% Step Time Lambda 135000 270.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.10246e+04 3.59780e+04 4.48369e+02 -2.59522e+01 6.17508e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.03733e+04 9.33371e+03 -5.90605e+02 -4.96551e+05 -8.78588e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73367e+05 1.41818e+05 -3.31549e+05 3.10335e+02 -8.86349e+01 Constr. rmsd 8.09085e-06 Writing checkpoint, step 136235 at Fri Dec 12 19:48:21 2014 DD step 139999 load imb.: force 2.5% Step Time Lambda 140000 280.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.02222e+04 3.61026e+04 3.72294e+02 -3.21047e+01 6.27585e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.06190e+04 9.98256e+03 -5.91321e+02 -4.97286e+05 -8.76641e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74339e+05 1.41912e+05 -3.32428e+05 3.10541e+02 8.83943e+01 Constr. rmsd 8.39542e-06 DD step 144999 load imb.: force 2.9% Step Time Lambda 145000 290.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05084e+04 3.60138e+04 3.77181e+02 -3.71948e+01 6.20927e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.04135e+04 9.42061e+03 -5.88311e+02 -4.96133e+05 -8.76197e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73404e+05 1.40227e+05 -3.33177e+05 3.06854e+02 -2.09375e+02 Constr. rmsd 8.30703e-06 Writing checkpoint, step 149845 at Fri Dec 12 20:03:21 2014 DD step 149999 load imb.: force 1.5% Step Time Lambda 150000 300.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05107e+04 3.59547e+04 4.41946e+02 -2.41278e+01 6.08538e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.99963e+04 9.26347e+03 -5.94845e+02 -4.96542e+05 -8.87756e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73778e+05 1.42806e+05 -3.30973e+05 3.12497e+02 3.82158e+01 Constr. rmsd 8.10430e-06 DD step 154999 load imb.: force 2.0% Step Time Lambda 155000 310.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 4.98550e+04 3.64149e+04 4.33709e+02 -2.74702e+01 6.30585e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.97617e+04 9.50045e+03 -5.93366e+02 -4.97385e+05 -8.90178e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74159e+05 1.42311e+05 -3.31848e+05 3.11416e+02 9.77258e+01 Constr. rmsd 8.06224e-06 DD step 159999 load imb.: force 2.5% Step Time Lambda 160000 320.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.11828e+04 3.59754e+04 4.22357e+02 -2.32609e+01 6.17422e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.03566e+04 8.38928e+03 -5.91003e+02 -4.94569e+05 -8.77506e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72171e+05 1.41413e+05 -3.30757e+05 3.09450e+02 1.08245e+02 Constr. rmsd 8.39524e-06 Writing checkpoint, step 163440 at Fri Dec 12 20:18:21 2014 DD step 164999 load imb.: force 1.7% Step Time Lambda 165000 330.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07554e+04 3.59268e+04 4.27232e+02 -2.94399e+01 6.09217e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.96768e+04 8.77537e+03 -5.93024e+02 -4.95088e+05 -9.03153e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72442e+05 1.42162e+05 -3.30280e+05 3.11089e+02 4.53196e+01 Constr. rmsd 8.39740e-06 DD step 169999 load imb.: force 1.4% Step Time Lambda 170000 340.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04275e+04 3.56247e+04 4.43606e+02 -3.73730e+01 6.11429e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.97212e+04 9.85344e+03 -5.87614e+02 -4.97887e+05 -9.00834e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74778e+05 1.41292e+05 -3.33486e+05 3.09185e+02 -1.14899e+02 Constr. rmsd 7.94709e-06 DD step 174999 load imb.: force 2.5% Step Time Lambda 175000 350.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06059e+04 3.61774e+04 3.90843e+02 -2.53961e+01 6.30147e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.99406e+04 8.94507e+03 -5.94895e+02 -4.95655e+05 -8.82788e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72623e+05 1.41851e+05 -3.30771e+05 3.10409e+02 2.43977e+02 Constr. rmsd 8.18713e-06 Writing checkpoint, step 177015 at Fri Dec 12 20:33:21 2014 DD step 179999 load imb.: force 2.2% Step Time Lambda 180000 360.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05601e+04 3.57230e+04 4.11455e+02 -3.79453e+01 6.09133e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.99174e+04 9.49179e+03 -5.89709e+02 -4.97343e+05 -8.89241e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74503e+05 1.41529e+05 -3.32974e+05 3.09703e+02 -2.04692e+02 Constr. rmsd 8.26319e-06 DD step 184999 load imb.: force 3.4% Step Time Lambda 185000 370.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.10810e+04 3.58098e+04 4.13411e+02 -3.55959e+01 6.13792e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.00997e+04 8.60367e+03 -5.90553e+02 -4.95943e+05 -8.84338e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73466e+05 1.41508e+05 -3.31958e+05 3.09658e+02 2.30036e+01 Constr. rmsd 8.11034e-06 DD step 189999 load imb.: force 1.7% Step Time Lambda 190000 380.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.09712e+04 3.56960e+04 4.61377e+02 -2.66479e+01 6.03660e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -7.00282e+04 8.34635e+03 -5.92422e+02 -4.95290e+05 -8.88728e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73313e+05 1.42136e+05 -3.31176e+05 3.11033e+02 5.17373e+01 Constr. rmsd 8.11422e-06 Writing checkpoint, step 190550 at Fri Dec 12 20:48:21 2014 DD step 194999 load imb.: force 2.2% Step Time Lambda 195000 390.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07896e+04 3.59249e+04 3.80202e+02 -2.93862e+01 6.25691e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.97868e+04 8.97166e+03 -5.93342e+02 -4.97424e+05 -8.94206e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74452e+05 1.42139e+05 -3.32314e+05 3.11038e+02 -2.29986e+01 Constr. rmsd 8.44547e-06 DD step 199999 load imb.: force 2.2% Step Time Lambda 200000 400.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04655e+04 3.57610e+04 3.71522e+02 -4.97788e+01 6.16930e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.93088e+04 8.54836e+03 -5.91246e+02 -4.95684e+05 -9.10788e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73425e+05 1.40822e+05 -3.32604e+05 3.08156e+02 -5.32714e+00 Constr. rmsd 8.29079e-06 Writing checkpoint, step 204145 at Fri Dec 12 21:03:21 2014 DD step 204999 load imb.: force 2.6% Step Time Lambda 205000 410.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.10457e+04 3.59162e+04 4.26210e+02 -4.81064e+01 6.20218e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.95389e+04 9.30577e+03 -5.90633e+02 -4.95951e+05 -8.95972e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72192e+05 1.40377e+05 -3.31815e+05 3.07184e+02 -8.68837e+01 Constr. rmsd 8.17572e-06 DD step 209999 load imb.: force 1.6% Step Time Lambda 210000 420.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07745e+04 3.57348e+04 4.07116e+02 -4.81168e+01 6.06702e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.93887e+04 8.73282e+03 -5.91172e+02 -4.96763e+05 -9.01806e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74093e+05 1.40643e+05 -3.33450e+05 3.07765e+02 -1.27317e+02 Constr. rmsd 8.02100e-06 DD step 214999 load imb.: force 2.2% Step Time Lambda 215000 430.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.03489e+04 3.57638e+04 4.26176e+02 -4.67790e+01 6.31714e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.91871e+04 1.00131e+04 -5.89674e+02 -4.98867e+05 -9.10131e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74923e+05 1.41666e+05 -3.33257e+05 3.10002e+02 2.94246e+01 Constr. rmsd 8.29985e-06 Writing checkpoint, step 217760 at Fri Dec 12 21:18:21 2014 DD step 219999 load imb.: force 2.6% Step Time Lambda 220000 440.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05446e+04 3.59623e+04 3.87088e+02 -4.31212e+01 6.15516e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.94654e+04 9.40983e+03 -5.92903e+02 -4.97563e+05 -9.02150e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74227e+05 1.41083e+05 -3.33144e+05 3.08728e+02 7.97530e+01 Constr. rmsd 8.27223e-06 DD step 224999 load imb.: force 2.2% Step Time Lambda 225000 450.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07372e+04 3.55952e+04 4.40129e+02 -5.07438e+01 6.09715e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.99193e+04 9.29269e+03 -5.89551e+02 -4.96977e+05 -8.87934e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74253e+05 1.41802e+05 -3.32451e+05 3.10302e+02 -4.40946e+01 Constr. rmsd 8.28839e-06 DD step 229999 load imb.: force 2.1% Step Time Lambda 230000 460.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.10860e+04 3.57247e+04 3.84374e+02 -4.83013e+01 6.05584e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.99622e+04 8.80131e+03 -5.91530e+02 -4.97051e+05 -9.01200e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74613e+05 1.41357e+05 -3.33256e+05 3.09328e+02 -1.84512e+01 Constr. rmsd 8.12977e-06 Writing checkpoint, step 231375 at Fri Dec 12 21:33:21 2014 DD step 234999 load imb.: force 1.4% Step Time Lambda 235000 470.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06528e+04 3.57629e+04 4.59381e+02 -2.51815e+01 6.19034e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.95559e+04 9.69192e+03 -5.90909e+02 -4.96826e+05 -8.98125e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73222e+05 1.42397e+05 -3.30824e+05 3.11604e+02 3.15234e+01 Constr. rmsd 8.11744e-06 DD step 239999 load imb.: force 3.0% Step Time Lambda 240000 480.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.09245e+04 3.57517e+04 4.30669e+02 -4.18463e+01 6.20529e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.94365e+04 7.32076e+03 -5.96626e+02 -4.95234e+05 -9.02506e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73701e+05 1.40628e+05 -3.33074e+05 3.07731e+02 1.09525e+02 Constr. rmsd 8.21605e-06 Writing checkpoint, step 244940 at Fri Dec 12 21:48:21 2014 DD step 244999 load imb.: force 1.9% Step Time Lambda 245000 490.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05265e+04 3.56210e+04 4.86624e+02 -4.79963e+01 6.16949e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.92175e+04 1.00542e+04 -5.91089e+02 -4.98155e+05 -9.10934e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74263e+05 1.43652e+05 -3.30612e+05 3.14349e+02 7.13190e+00 Constr. rmsd 8.90173e-06 DD step 249999 load imb.: force 2.3% Step Time Lambda 250000 500.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.00583e+04 3.56418e+04 3.88515e+02 -3.21549e+01 6.32589e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.86719e+04 8.32529e+03 -5.92561e+02 -4.95966e+05 -9.21853e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73742e+05 1.42260e+05 -3.31482e+05 3.11304e+02 9.50898e+01 Constr. rmsd 7.91087e-06 DD step 254999 load imb.: force 3.5% Step Time Lambda 255000 510.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04839e+04 3.55621e+04 4.18329e+02 -2.49077e+01 6.16548e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.96511e+04 9.09043e+03 -5.95330e+02 -4.97138e+05 -8.93272e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74622e+05 1.41898e+05 -3.32724e+05 3.10510e+02 1.82419e+02 Constr. rmsd 8.21061e-06 Writing checkpoint, step 258505 at Fri Dec 12 22:03:21 2014 DD step 259999 load imb.: force 2.4% Step Time Lambda 260000 520.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.10671e+04 3.55951e+04 4.35412e+02 -4.70303e+01 6.29110e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.91166e+04 9.94806e+03 -5.91558e+02 -4.97636e+05 -9.09516e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73150e+05 1.41926e+05 -3.31224e+05 3.10572e+02 2.57217e+02 Constr. rmsd 8.25748e-06 DD step 264999 load imb.: force 2.5% Step Time Lambda 265000 530.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.10512e+04 3.58925e+04 4.11439e+02 -4.96148e+01 6.14997e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.94989e+04 9.42239e+03 -5.90162e+02 -4.97365e+05 -9.08728e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73663e+05 1.43293e+05 -3.30370e+05 3.13563e+02 -1.02959e+02 Constr. rmsd 8.41385e-06 DD step 269999 load imb.: force 2.7% Step Time Lambda 270000 540.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05059e+04 3.55303e+04 3.95999e+02 -4.08177e+01 6.23008e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.99827e+04 9.27772e+03 -5.93403e+02 -4.96471e+05 -8.89794e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74046e+05 1.41899e+05 -3.32147e+05 3.10514e+02 9.54980e+01 Constr. rmsd 8.09770e-06 Writing checkpoint, step 272075 at Fri Dec 12 22:18:21 2014 DD step 274999 load imb.: force 3.1% Step Time Lambda 275000 550.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.09809e+04 3.55139e+04 4.44185e+02 -3.77828e+01 6.12932e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.96659e+04 9.05193e+03 -5.92995e+02 -4.96509e+05 -9.00800e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73693e+05 1.41226e+05 -3.32468e+05 3.09040e+02 -9.62595e+01 Constr. rmsd 8.17957e-06 DD step 279999 load imb.: force 3.2% Step Time Lambda 280000 560.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05106e+04 3.54816e+04 4.15352e+02 -4.14860e+01 6.10912e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.98345e+04 8.74089e+03 -5.93736e+02 -4.96698e+05 -8.90416e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74815e+05 1.39981e+05 -3.34834e+05 3.06316e+02 -9.68664e+01 Constr. rmsd 8.04216e-06 DD step 284999 load imb.: force 4.1% Step Time Lambda 285000 570.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.08081e+04 3.53434e+04 3.89364e+02 -2.61988e+01 6.29734e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.89832e+04 7.76888e+03 -5.90454e+02 -4.92825e+05 -9.05741e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.70876e+05 1.42142e+05 -3.28734e+05 3.11045e+02 2.10409e+01 Constr. rmsd 8.57634e-06 Writing checkpoint, step 285590 at Fri Dec 12 22:33:21 2014 DD step 289999 load imb.: force 4.7% Step Time Lambda 290000 580.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05888e+04 3.53421e+04 3.67765e+02 -3.29983e+01 6.20706e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.96433e+04 9.41012e+03 -5.92766e+02 -4.97822e+05 -8.97409e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.75150e+05 1.41261e+05 -3.33889e+05 3.09117e+02 1.62160e+02 Constr. rmsd 8.10762e-06 DD step 294999 load imb.: force 2.6% Step Time Lambda 295000 590.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 4.98504e+04 3.53329e+04 4.27667e+02 -1.18523e+01 6.27247e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.91166e+04 8.59517e+03 -5.93419e+02 -4.96306e+05 -9.16928e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74718e+05 1.41234e+05 -3.33485e+05 3.09057e+02 -1.16274e+01 Constr. rmsd 8.51819e-06 Writing checkpoint, step 299175 at Fri Dec 12 22:48:21 2014 DD step 299999 load imb.: force 3.1% Step Time Lambda 300000 600.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06903e+04 3.55548e+04 4.38975e+02 -3.44452e+01 6.19774e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.88446e+04 9.81013e+03 -5.92480e+02 -4.97107e+05 -9.14284e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73029e+05 1.42517e+05 -3.30512e+05 3.11865e+02 1.59465e+02 Constr. rmsd 8.04475e-06 DD step 304999 load imb.: force 1.7% Step Time Lambda 305000 610.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07740e+04 3.53996e+04 4.24606e+02 -5.42171e+01 6.27525e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.94730e+04 8.59670e+03 -5.92247e+02 -4.95523e+05 -8.99844e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73171e+05 1.42627e+05 -3.30544e+05 3.12107e+02 6.11387e+01 Constr. rmsd 8.04275e-06 DD step 309999 load imb.: force 3.2% Step Time Lambda 310000 620.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06201e+04 3.55707e+04 4.08947e+02 -5.01004e+01 6.14407e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.91692e+04 9.52082e+03 -5.90890e+02 -4.97091e+05 -9.07538e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73712e+05 1.41953e+05 -3.31759e+05 3.10631e+02 2.29068e+01 Constr. rmsd 8.46956e-06 Writing checkpoint, step 312710 at Fri Dec 12 23:03:21 2014 DD step 314999 load imb.: force 2.3% Step Time Lambda 315000 630.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05364e+04 3.55453e+04 4.44703e+02 -2.87033e+01 6.06615e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.88474e+04 9.55021e+03 -5.92352e+02 -4.96883e+05 -9.13759e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73346e+05 1.41532e+05 -3.31814e+05 3.09711e+02 -1.05908e+01 Constr. rmsd 8.58199e-06 DD step 319999 load imb.: force 2.7% Step Time Lambda 320000 640.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.13190e+04 3.52605e+04 4.36414e+02 -4.51002e+01 6.15712e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.90907e+04 9.18898e+03 -5.94678e+02 -4.97247e+05 -9.22253e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73838e+05 1.41075e+05 -3.32763e+05 3.08710e+02 1.97119e+02 Constr. rmsd 8.50054e-06 DD step 324999 load imb.: force 4.0% Step Time Lambda 325000 650.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.08181e+04 3.56122e+04 5.45739e+02 -3.25606e+01 6.24157e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.91451e+04 8.03122e+03 -5.92521e+02 -4.95821e+05 -9.17831e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73521e+05 1.40975e+05 -3.32546e+05 3.08491e+02 9.31335e+01 Constr. rmsd 7.80641e-06 Writing checkpoint, step 326300 at Fri Dec 12 23:18:21 2014 DD step 329999 load imb.: force 1.7% Step Time Lambda 330000 660.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05376e+04 3.55288e+04 4.00270e+02 -3.88871e+01 6.11314e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.90894e+04 8.70211e+03 -5.92139e+02 -4.96199e+05 -9.06578e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73704e+05 1.41853e+05 -3.31851e+05 3.10413e+02 3.13646e+01 Constr. rmsd 8.30236e-06 DD step 334999 load imb.: force 10.5% Step Time Lambda 335000 670.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04296e+04 3.53980e+04 3.71896e+02 -5.21634e+01 6.19817e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.93914e+04 8.84098e+03 -5.90250e+02 -4.95110e+05 -9.09050e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72996e+05 1.41766e+05 -3.31229e+05 3.10223e+02 -6.11604e+00 Constr. rmsd 8.34285e-06 Writing checkpoint, step 339865 at Fri Dec 12 23:33:21 2014 DD step 339999 load imb.: force 3.6% Step Time Lambda 340000 680.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.01557e+04 3.55783e+04 4.16944e+02 -3.97849e+01 6.27418e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.91061e+04 9.01350e+03 -5.92755e+02 -4.97410e+05 -9.07538e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74785e+05 1.41720e+05 -3.33065e+05 3.10122e+02 -2.27562e+01 Constr. rmsd 8.14617e-06 DD step 344999 load imb.: force 2.7% Step Time Lambda 345000 690.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.08225e+04 3.52909e+04 4.47450e+02 -3.21177e+01 6.10719e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.89697e+04 9.99450e+03 -5.89659e+02 -4.96773e+05 -9.16019e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72862e+05 1.42267e+05 -3.30595e+05 3.11319e+02 2.96143e+01 Constr. rmsd 8.76819e-06 DD step 349999 load imb.: force 3.2% Step Time Lambda 350000 700.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05781e+04 3.54714e+04 4.62316e+02 -4.52160e+01 6.22342e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.86708e+04 8.27829e+03 -5.93302e+02 -4.95413e+05 -9.26400e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72973e+05 1.41099e+05 -3.31874e+05 3.08762e+02 -4.57384e+01 Constr. rmsd 8.52582e-06 Writing checkpoint, step 353465 at Fri Dec 12 23:48:21 2014 DD step 354999 load imb.: force 4.4% Step Time Lambda 355000 710.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.09538e+04 3.55370e+04 3.97094e+02 -5.55552e+01 6.24767e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.91644e+04 9.34508e+03 -5.91931e+02 -4.96790e+05 -9.20034e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73321e+05 1.42402e+05 -3.30920e+05 3.11613e+02 6.70031e+01 Constr. rmsd 8.53048e-06 DD step 359999 load imb.: force 2.1% Step Time Lambda 360000 720.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.10941e+04 3.55821e+04 3.43096e+02 -4.55421e+01 6.16277e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.91043e+04 8.27504e+03 -5.90943e+02 -4.95790e+05 -9.18119e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73254e+05 1.41711e+05 -3.31543e+05 3.10102e+02 -5.18429e+01 Constr. rmsd 8.30387e-06 DD step 364999 load imb.: force 2.5% Step Time Lambda 365000 730.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.09875e+04 3.54713e+04 3.86208e+02 -4.21513e+01 6.23689e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.92420e+04 9.80774e+03 -5.92829e+02 -4.98028e+05 -9.16397e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74179e+05 1.41046e+05 -3.33133e+05 3.08647e+02 1.21195e+02 Constr. rmsd 8.33748e-06 Writing checkpoint, step 366975 at Sat Dec 13 00:03:21 2014 DD step 369999 load imb.: force 2.5% Step Time Lambda 370000 740.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04898e+04 3.56990e+04 4.24927e+02 -3.66852e+01 6.30555e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.89249e+04 9.53657e+03 -5.91965e+02 -4.96836e+05 -9.20478e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73138e+05 1.42689e+05 -3.30450e+05 3.12241e+02 1.30198e+02 Constr. rmsd 8.41031e-06 DD step 374999 load imb.: force 3.0% Step Time Lambda 375000 750.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.14215e+04 3.52444e+04 4.29009e+02 -3.73807e+01 6.10037e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.91446e+04 8.00870e+03 -5.90773e+02 -4.95543e+05 -9.14197e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73253e+05 1.41817e+05 -3.31436e+05 3.10334e+02 -2.51566e+02 Constr. rmsd 8.43221e-06 DD step 379999 load imb.: force 3.7% Step Time Lambda 380000 760.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04498e+04 3.55315e+04 4.35154e+02 -2.66852e+01 6.17963e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.89963e+04 9.30387e+03 -5.90714e+02 -4.96432e+05 -9.19450e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73340e+05 1.42200e+05 -3.31140e+05 3.11172e+02 1.24596e+02 Constr. rmsd 7.70262e-06 Writing checkpoint, step 380595 at Sat Dec 13 00:18:21 2014 DD step 384999 load imb.: force 1.9% Step Time Lambda 385000 770.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05836e+04 3.54812e+04 4.17228e+02 -4.19583e+01 6.32872e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.88498e+04 9.29814e+03 -5.91301e+02 -4.97182e+05 -9.33666e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73893e+05 1.42470e+05 -3.31423e+05 3.11763e+02 1.48641e+02 Constr. rmsd 8.41615e-06 DD step 389999 load imb.: force 1.7% Step Time Lambda 390000 780.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.03797e+04 3.52673e+04 3.61872e+02 -3.40858e+01 6.17335e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.85955e+04 8.53573e+03 -5.91008e+02 -4.97539e+05 -9.32562e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.75368e+05 1.42737e+05 -3.32631e+05 3.12346e+02 -1.23041e+02 Constr. rmsd 8.42730e-06 Writing checkpoint, step 394200 at Sat Dec 13 00:33:21 2014 DD step 394999 load imb.: force 1.2% Step Time Lambda 395000 790.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.13668e+04 3.59034e+04 4.28441e+02 -2.57881e+01 6.08928e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.92670e+04 1.00074e+04 -5.88845e+02 -4.97726e+05 -9.08791e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72901e+05 1.41622e+05 -3.31278e+05 3.09908e+02 -9.94851e+01 Constr. rmsd 8.32880e-06 DD step 399999 load imb.: force 2.9% Step Time Lambda 400000 800.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07634e+04 3.56052e+04 4.40958e+02 -4.43820e+01 6.22429e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.92806e+04 9.36843e+03 -5.90571e+02 -4.96942e+05 -9.16003e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73615e+05 1.42070e+05 -3.31546e+05 3.10887e+02 3.04459e+01 Constr. rmsd 8.38676e-06 DD step 404999 load imb.: force 2.3% Step Time Lambda 405000 810.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.10164e+04 3.58358e+04 4.09907e+02 -3.14076e+01 6.43634e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.89013e+04 8.88344e+03 -5.92759e+02 -4.97954e+05 -9.17981e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74077e+05 1.40335e+05 -3.33742e+05 3.07092e+02 -8.56588e+00 Constr. rmsd 8.29038e-06 Writing checkpoint, step 407815 at Sat Dec 13 00:48:21 2014 DD step 409999 load imb.: force 2.6% Step Time Lambda 410000 820.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04590e+04 3.53914e+04 3.91203e+02 -5.30009e+01 6.29602e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.85204e+04 7.82105e+03 -5.93650e+02 -4.96272e+05 -9.31256e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74393e+05 1.41338e+05 -3.33054e+05 3.09287e+02 -1.59845e+02 Constr. rmsd 7.83175e-06 DD step 414999 load imb.: force 2.0% Step Time Lambda 415000 830.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07074e+04 3.55819e+04 3.77699e+02 -5.14668e+01 6.29738e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.89224e+04 9.41824e+03 -5.93272e+02 -4.99086e+05 -9.19375e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.75464e+05 1.42157e+05 -3.33307e+05 3.11078e+02 1.57145e+02 Constr. rmsd 8.17704e-06 DD step 419999 load imb.: force 1.6% Step Time Lambda 420000 840.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06246e+04 3.54426e+04 3.52468e+02 -4.33562e+01 6.11590e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.94033e+04 9.26244e+03 -5.93425e+02 -4.96981e+05 -9.11203e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74336e+05 1.42021e+05 -3.32314e+05 3.10780e+02 -6.36786e+01 Constr. rmsd 8.50564e-06 Writing checkpoint, step 421430 at Sat Dec 13 01:03:21 2014 DD step 424999 load imb.: force 3.1% Step Time Lambda 425000 850.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.09155e+04 3.53314e+04 4.36334e+02 -3.69661e+01 6.07075e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.90154e+04 8.40791e+03 -5.89860e+02 -4.95392e+05 -9.18794e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73061e+05 1.40794e+05 -3.32266e+05 3.08096e+02 -1.52190e+02 Constr. rmsd 8.44564e-06 DD step 429999 load imb.: force 2.5% Step Time Lambda 430000 860.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07178e+04 3.54038e+04 3.46368e+02 -4.57413e+01 6.34221e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.83661e+04 9.20008e+03 -5.91157e+02 -4.97587e+05 -9.28775e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73868e+05 1.42219e+05 -3.31649e+05 3.11214e+02 2.22961e+02 Constr. rmsd 8.05274e-06 DD step 434999 load imb.: force 3.0% Step Time Lambda 435000 870.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04065e+04 3.56582e+04 4.03188e+02 -4.15235e+01 6.09983e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.88881e+04 9.27248e+03 -5.90540e+02 -4.97304e+05 -9.25366e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74238e+05 1.41536e+05 -3.32702e+05 3.09719e+02 -1.12434e+02 Constr. rmsd 8.33167e-06 Writing checkpoint, step 435060 at Sat Dec 13 01:18:21 2014 DD step 439999 load imb.: force 2.1% Step Time Lambda 440000 880.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.01297e+04 3.54974e+04 3.91161e+02 -4.56536e+01 6.28708e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.89230e+04 7.73208e+03 -5.93108e+02 -4.95576e+05 -9.16366e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74264e+05 1.42313e+05 -3.31951e+05 3.11420e+02 -2.08467e+02 Constr. rmsd 8.79007e-06 DD step 444999 load imb.: force 4.1% Step Time Lambda 445000 890.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04159e+04 3.55171e+04 4.12691e+02 -4.41204e+01 6.25581e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.88437e+04 7.90886e+03 -5.92800e+02 -4.96121e+05 -9.24741e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74338e+05 1.42453e+05 -3.31886e+05 3.11725e+02 -4.37856e+01 Constr. rmsd 7.89318e-06 Writing checkpoint, step 448665 at Sat Dec 13 01:33:21 2014 DD step 449999 load imb.: force 2.3% Step Time Lambda 450000 900.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05823e+04 3.54690e+04 3.99674e+02 -3.89948e+01 6.13720e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.86536e+04 8.63971e+03 -5.90813e+02 -4.96864e+05 -9.17778e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74098e+05 1.40939e+05 -3.33158e+05 3.08414e+02 -1.94972e+02 Constr. rmsd 8.23764e-06 DD step 454999 load imb.: force 2.2% Step Time Lambda 455000 910.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07217e+04 3.55750e+04 4.27709e+02 -4.11115e+01 5.95255e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.94066e+04 8.46784e+03 -5.89403e+02 -4.95870e+05 -9.03209e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73794e+05 1.41988e+05 -3.31806e+05 3.10708e+02 -3.35881e+02 Constr. rmsd 8.17564e-06 DD step 459999 load imb.: force 3.6% Step Time Lambda 460000 920.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.08862e+04 3.54313e+04 4.47081e+02 -5.05720e+01 6.17704e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.85691e+04 9.77436e+03 -5.91409e+02 -4.97800e+05 -9.25597e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73552e+05 1.40776e+05 -3.32776e+05 3.08055e+02 7.11585e+01 Constr. rmsd 8.54157e-06 Writing checkpoint, step 462310 at Sat Dec 13 01:48:21 2014 DD step 464999 load imb.: force 3.5% Step Time Lambda 465000 930.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 4.99795e+04 3.56509e+04 4.23960e+02 -3.21123e+01 6.30421e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.84755e+04 9.70881e+03 -5.91636e+02 -4.96390e+05 -9.27341e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72695e+05 1.41509e+05 -3.31186e+05 3.09660e+02 3.41585e+02 Constr. rmsd 7.91708e-06 DD step 469999 load imb.: force 2.5% Step Time Lambda 470000 940.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07459e+04 3.57080e+04 4.50920e+02 -3.12859e+01 6.03990e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.86931e+04 7.97325e+03 -5.90121e+02 -4.94504e+05 -9.28956e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72190e+05 1.42255e+05 -3.29935e+05 3.11292e+02 -2.09823e+02 Constr. rmsd 8.02481e-06 DD step 474999 load imb.: force 3.2% Step Time Lambda 475000 950.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.13359e+04 3.57047e+04 3.73723e+02 -3.61029e+01 6.16067e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.87441e+04 9.16067e+03 -5.90446e+02 -4.97582e+05 -9.28469e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73502e+05 1.41908e+05 -3.31594e+05 3.10533e+02 -6.76145e+01 Constr. rmsd 8.71201e-06 Writing checkpoint, step 475835 at Sat Dec 13 02:03:21 2014 DD step 479999 load imb.: force 2.6% Step Time Lambda 480000 960.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.02089e+04 3.54149e+04 4.60444e+02 -3.68738e+01 6.21926e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.87048e+04 9.10378e+03 -5.90103e+02 -4.95518e+05 -9.21484e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72657e+05 1.41512e+05 -3.31146e+05 3.09665e+02 4.09245e+01 Constr. rmsd 8.10150e-06 DD step 484999 load imb.: force 3.6% Step Time Lambda 485000 970.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04163e+04 3.56019e+04 4.48716e+02 -2.96616e+01 6.26136e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.86432e+04 1.01992e+04 -5.92198e+02 -4.98566e+05 -9.25947e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74163e+05 1.41750e+05 -3.32412e+05 3.10188e+02 2.46822e+02 Constr. rmsd 8.07385e-06 Writing checkpoint, step 489355 at Sat Dec 13 02:18:21 2014 DD step 489999 load imb.: force 2.8% Step Time Lambda 490000 980.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07557e+04 3.55818e+04 4.02680e+02 -3.87027e+01 6.16672e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.86720e+04 8.54986e+03 -5.90217e+02 -4.95396e+05 -9.18550e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72426e+05 1.41705e+05 -3.30721e+05 3.10089e+02 -3.02134e+00 Constr. rmsd 7.88158e-06 DD step 494999 load imb.: force 2.5% Step Time Lambda 495000 990.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07002e+04 3.52210e+04 3.92200e+02 -4.33189e+01 6.03488e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.85900e+04 8.94805e+03 -5.91880e+02 -4.97235e+05 -9.27475e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74438e+05 1.42326e+05 -3.32112e+05 3.11448e+02 -1.04245e+02 Constr. rmsd 8.19983e-06 DD step 499999 load imb.: force 2.0% Step Time Lambda 500000 1000.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.03654e+04 3.56844e+04 4.19993e+02 -4.57411e+01 6.25056e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.87183e+04 8.34674e+03 -5.90519e+02 -4.95620e+05 -9.18122e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73088e+05 1.41895e+05 -3.31193e+05 3.10505e+02 5.20940e+00 Constr. rmsd 8.21541e-06 Writing checkpoint, step 502885 at Sat Dec 13 02:33:21 2014 DD step 504999 load imb.: force 3.0% Step Time Lambda 505000 1010.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.03676e+04 3.55948e+04 4.17123e+02 -4.97475e+01 6.12452e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.88394e+04 8.57362e+03 -5.91583e+02 -4.97279e+05 -9.31231e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74994e+05 1.42234e+05 -3.32760e+05 3.11246e+02 -9.96163e+01 Constr. rmsd 8.25830e-06 DD step 509999 load imb.: force 3.3% Step Time Lambda 510000 1020.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07788e+04 3.56550e+04 4.27181e+02 -3.24526e+01 6.20240e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.85398e+04 7.85663e+03 -5.92297e+02 -4.96456e+05 -9.32497e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74026e+05 1.41878e+05 -3.32148e+05 3.10467e+02 -1.11383e+02 Constr. rmsd 8.31512e-06 DD step 514999 load imb.: force 2.8% Step Time Lambda 515000 1030.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.08276e+04 3.57070e+04 4.34093e+02 -4.13153e+01 6.19819e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.87757e+04 9.32958e+03 -5.87357e+02 -4.96828e+05 -9.33203e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73068e+05 1.41336e+05 -3.31732e+05 3.09282e+02 -2.07443e+02 Constr. rmsd 8.04196e-06 Writing checkpoint, step 516405 at Sat Dec 13 02:48:21 2014 DD step 519999 load imb.: force 4.1% Step Time Lambda 520000 1040.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.03513e+04 3.53890e+04 3.84456e+02 -5.61810e+01 6.25118e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.80638e+04 9.62134e+03 -5.88986e+02 -4.97914e+05 -9.42603e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74052e+05 1.41932e+05 -3.32120e+05 3.10585e+02 -1.24707e+02 Constr. rmsd 8.86310e-06 DD step 524999 load imb.: force 3.6% Step Time Lambda 525000 1050.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05398e+04 3.55115e+04 4.78076e+02 -3.67369e+01 6.27495e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.88001e+04 8.99602e+03 -5.90847e+02 -4.96818e+05 -9.34416e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73789e+05 1.41440e+05 -3.32350e+05 3.09508e+02 -9.15233e+01 Constr. rmsd 8.68534e-06 Writing checkpoint, step 529830 at Sat Dec 13 03:03:21 2014 DD step 529999 load imb.: force 2.0% Step Time Lambda 530000 1060.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04737e+04 3.52638e+04 4.49515e+02 -3.97085e+01 6.17215e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.80281e+04 1.00235e+04 -5.88568e+02 -4.98612e+05 -9.42947e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74315e+05 1.40956e+05 -3.33359e+05 3.08450e+02 1.72282e+01 Constr. rmsd 8.62807e-06 DD step 534999 load imb.: force 3.0% Step Time Lambda 535000 1070.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07226e+04 3.53410e+04 3.82778e+02 -4.89986e+01 6.13187e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82934e+04 9.38592e+03 -5.93000e+02 -4.99042e+05 -9.39162e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.75404e+05 1.41454e+05 -3.33950e+05 3.09540e+02 4.82328e+01 Constr. rmsd 8.33739e-06 DD step 539999 load imb.: force 3.0% Step Time Lambda 540000 1080.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.12866e+04 3.51170e+04 3.58370e+02 -3.38723e+01 6.23921e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.81331e+04 9.46039e+03 -5.88106e+02 -4.95968e+05 -9.44875e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.71710e+05 1.42031e+05 -3.29679e+05 3.10801e+02 1.68886e+02 Constr. rmsd 7.97107e-06 Writing checkpoint, step 543315 at Sat Dec 13 03:18:21 2014 DD step 544999 load imb.: force 2.6% Step Time Lambda 545000 1090.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.03070e+04 3.54751e+04 3.51217e+02 -2.54383e+01 6.28238e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.77767e+04 7.85722e+03 -5.88196e+02 -4.94703e+05 -9.51825e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72338e+05 1.40632e+05 -3.31706e+05 3.07742e+02 -1.52252e+02 Constr. rmsd 8.40323e-06 DD step 549999 load imb.: force 3.8% Step Time Lambda 550000 1100.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.00541e+04 3.52973e+04 3.77394e+02 -5.13735e+01 6.19478e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.76229e+04 9.52634e+03 -5.91187e+02 -4.98179e+05 -9.53981e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74535e+05 1.42194e+05 -3.32341e+05 3.11159e+02 -3.99113e+01 Constr. rmsd 8.25645e-06 DD step 554999 load imb.: force 3.3% Step Time Lambda 555000 1110.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05455e+04 3.49945e+04 4.89116e+02 -4.76146e+01 6.02110e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.76854e+04 8.90704e+03 -5.93871e+02 -4.98902e+05 -9.63384e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.75906e+05 1.41472e+05 -3.34434e+05 3.09578e+02 -4.92002e+01 Constr. rmsd 8.47215e-06 Writing checkpoint, step 556800 at Sat Dec 13 03:33:21 2014 DD step 559999 load imb.: force 3.2% Step Time Lambda 560000 1120.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04259e+04 3.53858e+04 4.20324e+02 -5.22604e+01 6.23026e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.81362e+04 9.98163e+03 -5.87853e+02 -4.96753e+05 -9.40369e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72489e+05 1.40845e+05 -3.31644e+05 3.08207e+02 -5.25663e+01 Constr. rmsd 8.41501e-06 DD step 564999 load imb.: force 3.2% Step Time Lambda 565000 1130.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05746e+04 3.55160e+04 4.09259e+02 -4.42785e+01 6.06879e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.89352e+04 9.01869e+03 -5.87476e+02 -4.96617e+05 -9.27866e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73875e+05 1.41544e+05 -3.32331e+05 3.09737e+02 -2.90872e+02 Constr. rmsd 8.45523e-06 DD step 569999 load imb.: force 3.8% Step Time Lambda 570000 1140.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.09324e+04 3.52438e+04 4.18808e+02 -5.54149e+01 6.05101e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.84185e+04 8.12060e+03 -5.89047e+02 -4.95756e+05 -9.25484e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73308e+05 1.40385e+05 -3.32923e+05 3.07200e+02 -1.35640e+02 Constr. rmsd 8.02029e-06 Writing checkpoint, step 570270 at Sat Dec 13 03:48:21 2014 DD step 574999 load imb.: force 2.8% Step Time Lambda 575000 1150.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07330e+04 3.54103e+04 4.37127e+02 -5.00602e+01 6.20943e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.83387e+04 9.39071e+03 -5.91941e+02 -4.98606e+05 -9.38931e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74795e+05 1.42147e+05 -3.32649e+05 3.11055e+02 2.59600e+02 Constr. rmsd 8.07226e-06 DD step 579999 load imb.: force 2.6% Step Time Lambda 580000 1160.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.10730e+04 3.54396e+04 4.42725e+02 -3.98242e+01 6.07824e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82522e+04 8.95218e+03 -5.90090e+02 -4.97154e+05 -9.35938e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73410e+05 1.41468e+05 -3.31942e+05 3.09570e+02 -1.79596e+02 Constr. rmsd 8.54646e-06 Writing checkpoint, step 583800 at Sat Dec 13 04:03:21 2014 DD step 584999 load imb.: force 2.3% Step Time Lambda 585000 1170.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.10439e+04 3.51324e+04 4.03658e+02 -3.06571e+01 6.19247e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.81426e+04 8.79638e+03 -5.91805e+02 -4.97049e+05 -9.44141e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73686e+05 1.41234e+05 -3.32452e+05 3.09058e+02 1.89251e+02 Constr. rmsd 7.76724e-06 DD step 589999 load imb.: force 2.7% Step Time Lambda 590000 1180.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.09354e+04 3.51898e+04 4.07687e+02 -4.20276e+01 6.19960e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82344e+04 9.86728e+03 -5.91332e+02 -4.98728e+05 -9.51369e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74510e+05 1.40843e+05 -3.33667e+05 3.08202e+02 9.58017e+01 Constr. rmsd 8.61908e-06 DD step 594999 load imb.: force 3.7% Step Time Lambda 595000 1190.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05141e+04 3.53704e+04 4.20149e+02 -2.95974e+01 6.32060e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.80803e+04 9.69535e+03 -5.90616e+02 -4.98695e+05 -9.42134e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74497e+05 1.41092e+05 -3.33405e+05 3.08748e+02 -7.03889e+00 Constr. rmsd 8.12290e-06 Writing checkpoint, step 597320 at Sat Dec 13 04:18:21 2014 DD step 599999 load imb.: force 2.3% Step Time Lambda 600000 1200.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07643e+04 3.51496e+04 3.80416e+02 -3.95480e+01 6.03333e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.81476e+04 9.03328e+03 -5.89403e+02 -4.97138e+05 -9.37219e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73926e+05 1.41884e+05 -3.32042e+05 3.10480e+02 -3.09824e+01 Constr. rmsd 8.05381e-06 DD step 604999 load imb.: force 2.6% Step Time Lambda 605000 1210.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05008e+04 3.53554e+04 3.90875e+02 -4.29134e+01 6.27844e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.83182e+04 8.91309e+03 -5.90789e+02 -4.96568e+05 -9.38272e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73464e+05 1.42009e+05 -3.31455e+05 3.10754e+02 -2.08679e+01 Constr. rmsd 8.03410e-06 DD step 609999 load imb.: force 2.3% Step Time Lambda 610000 1220.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.03598e+04 3.53655e+04 4.57306e+02 -4.32800e+01 6.24775e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.79052e+04 9.15245e+03 -5.89388e+02 -4.96443e+05 -9.41194e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72810e+05 1.40757e+05 -3.32053e+05 3.08014e+02 9.81932e+00 Constr. rmsd 8.03505e-06 Writing checkpoint, step 610890 at Sat Dec 13 04:33:21 2014 DD step 614999 load imb.: force 3.3% Step Time Lambda 615000 1230.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.02960e+04 3.49198e+04 4.63426e+02 -3.65123e+01 6.01729e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.78562e+04 9.68468e+03 -5.91163e+02 -4.98955e+05 -9.56078e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.75618e+05 1.41798e+05 -3.33821e+05 3.10292e+02 -6.32879e+01 Constr. rmsd 8.16583e-06 DD step 619999 load imb.: force 4.0% Step Time Lambda 620000 1240.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.08098e+04 3.50239e+04 3.66529e+02 -4.69613e+01 6.06590e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.77949e+04 8.15344e+03 -5.91523e+02 -4.94743e+05 -9.52619e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72283e+05 1.41118e+05 -3.31165e+05 3.08805e+02 -8.15452e+01 Constr. rmsd 8.33290e-06 Writing checkpoint, step 624440 at Sat Dec 13 04:48:21 2014 DD step 624999 load imb.: force 1.6% Step Time Lambda 625000 1250.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05433e+04 3.50737e+04 4.47217e+02 -5.51196e+01 6.08172e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.76236e+04 8.37473e+03 -5.92021e+02 -4.96533e+05 -9.54956e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73833e+05 1.42108e+05 -3.31725e+05 3.10970e+02 -3.10770e+01 Constr. rmsd 8.33193e-06 DD step 629999 load imb.: force 2.0% Step Time Lambda 630000 1260.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.08358e+04 3.53596e+04 3.94145e+02 -4.62199e+01 6.16352e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.78869e+04 8.29516e+03 -5.93898e+02 -4.96719e+05 -9.51475e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73713e+05 1.41365e+05 -3.32347e+05 3.09346e+02 -2.39129e+01 Constr. rmsd 7.98298e-06 DD step 634999 load imb.: force 3.0% Step Time Lambda 635000 1270.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07522e+04 3.55954e+04 3.99362e+02 -4.42233e+01 6.20804e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.84979e+04 1.01519e+04 -5.92775e+02 -4.99256e+05 -9.40172e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74686e+05 1.40921e+05 -3.33765e+05 3.08372e+02 1.42914e+02 Constr. rmsd 8.30837e-06 Writing checkpoint, step 637925 at Sat Dec 13 05:03:21 2014 DD step 639999 load imb.: force 2.5% Step Time Lambda 640000 1280.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.12718e+04 3.52600e+04 4.09067e+02 -5.54745e+01 6.20798e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.81334e+04 8.43156e+03 -5.90122e+02 -4.96953e+05 -9.44494e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73597e+05 1.40771e+05 -3.32826e+05 3.08045e+02 -1.06097e+02 Constr. rmsd 8.41958e-06 DD step 644999 load imb.: force 2.9% Step Time Lambda 645000 1290.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.08846e+04 3.50401e+04 3.89994e+02 -4.11249e+01 6.20380e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82524e+04 9.05093e+03 -5.96216e+02 -4.97308e+05 -9.42366e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74052e+05 1.40870e+05 -3.33182e+05 3.08261e+02 4.07391e+02 Constr. rmsd 7.85767e-06 DD step 649999 load imb.: force 2.5% Step Time Lambda 650000 1300.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.02641e+04 3.55343e+04 4.02270e+02 -5.23026e+01 6.28435e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.80361e+04 8.41091e+03 -5.92966e+02 -4.96716e+05 -9.37134e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73872e+05 1.41539e+05 -3.32334e+05 3.09725e+02 3.44668e+01 Constr. rmsd 7.94429e-06 Writing checkpoint, step 651395 at Sat Dec 13 05:18:21 2014 DD step 654999 load imb.: force 2.5% Step Time Lambda 655000 1310.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07337e+04 3.52906e+04 3.67811e+02 -4.55447e+01 6.22078e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.81868e+04 8.06453e+03 -5.94727e+02 -4.96064e+05 -9.44788e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73662e+05 1.41782e+05 -3.31879e+05 3.10258e+02 2.49754e+02 Constr. rmsd 7.72704e-06 DD step 659999 load imb.: force 2.0% Step Time Lambda 660000 1320.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06810e+04 3.53135e+04 3.95793e+02 -5.12424e+01 6.04569e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.88581e+04 8.08693e+03 -5.89505e+02 -4.95733e+05 -9.22359e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73933e+05 1.41477e+05 -3.32455e+05 3.09590e+02 -1.40276e+02 Constr. rmsd 8.34051e-06 Writing checkpoint, step 664960 at Sat Dec 13 05:33:21 2014 DD step 664999 load imb.: force 3.1% Step Time Lambda 665000 1330.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.09026e+04 3.54878e+04 4.00904e+02 -3.85667e+01 6.18898e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82014e+04 1.01755e+04 -5.90714e+02 -4.98819e+05 -9.42512e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73919e+05 1.42483e+05 -3.31436e+05 3.11791e+02 2.56293e+01 Constr. rmsd 8.61618e-06 DD step 669999 load imb.: force 2.0% Step Time Lambda 670000 1340.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04317e+04 3.49312e+04 4.15584e+02 -6.19836e+01 6.21754e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.83558e+04 9.56690e+03 -5.91279e+02 -4.98013e+05 -9.44897e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74908e+05 1.41850e+05 -3.33058e+05 3.10406e+02 -6.96123e+01 Constr. rmsd 7.98510e-06 DD step 674999 load imb.: force 2.2% Step Time Lambda 675000 1350.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.00401e+04 3.51273e+04 4.41408e+02 -5.28333e+01 6.37529e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.79197e+04 8.43596e+03 -5.92729e+02 -4.96818e+05 -9.43888e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74403e+05 1.41256e+05 -3.33147e+05 3.09105e+02 1.30182e+02 Constr. rmsd 7.91096e-06 Writing checkpoint, step 678500 at Sat Dec 13 05:48:21 2014 DD step 679999 load imb.: force 2.1% Step Time Lambda 680000 1360.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05140e+04 3.51884e+04 4.40270e+02 -5.65054e+01 6.21977e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.79322e+04 8.06870e+03 -5.91087e+02 -4.96034e+05 -9.51619e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73698e+05 1.41684e+05 -3.32015e+05 3.10042e+02 7.50278e+00 Constr. rmsd 8.01678e-06 DD step 684999 load imb.: force 3.2% Step Time Lambda 685000 1370.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04810e+04 3.52493e+04 4.52673e+02 -6.49751e+01 6.16366e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.78157e+04 9.31242e+03 -5.89665e+02 -4.98439e+05 -9.55862e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74809e+05 1.42317e+05 -3.32493e+05 3.11427e+02 -7.81562e+01 Constr. rmsd 8.30374e-06 DD step 689999 load imb.: force 2.5% Step Time Lambda 690000 1380.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.01114e+04 3.54074e+04 4.50019e+02 -5.66810e+01 6.21918e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.81796e+04 9.23996e+03 -5.91617e+02 -4.98689e+05 -9.52441e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.75613e+05 1.40760e+05 -3.34853e+05 3.08021e+02 -7.68874e+01 Constr. rmsd 8.47326e-06 Writing checkpoint, step 692045 at Sat Dec 13 06:03:21 2014 DD step 694999 load imb.: force 1.8% Step Time Lambda 695000 1390.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06698e+04 3.50821e+04 4.26298e+02 -4.67781e+01 6.33068e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.75626e+04 9.07433e+03 -5.91482e+02 -4.97052e+05 -9.69697e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73367e+05 1.42265e+05 -3.31102e+05 3.11314e+02 2.26182e+02 Constr. rmsd 8.11465e-06 DD step 699999 load imb.: force 1.9% Step Time Lambda 700000 1400.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.10138e+04 3.55011e+04 4.00745e+02 -5.01171e+01 6.24589e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.80475e+04 9.42037e+03 -5.94603e+02 -4.98282e+05 -9.59784e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73990e+05 1.40863e+05 -3.33127e+05 3.08246e+02 3.09553e+02 Constr. rmsd 8.36233e-06 DD step 704999 load imb.: force 3.5% Step Time Lambda 705000 1410.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.09242e+04 3.53819e+04 4.34174e+02 -5.10185e+01 6.21275e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.83196e+04 8.32353e+03 -5.91528e+02 -4.96035e+05 -9.36625e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73087e+05 1.41245e+05 -3.31841e+05 3.09083e+02 1.94752e+01 Constr. rmsd 7.92732e-06 Writing checkpoint, step 705620 at Sat Dec 13 06:18:21 2014 DD step 709999 load imb.: force 1.7% Step Time Lambda 710000 1420.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.08800e+04 3.51631e+04 4.43035e+02 -3.69391e+01 6.18231e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.85572e+04 8.19626e+03 -5.90325e+02 -4.96186e+05 -9.39422e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73900e+05 1.42023e+05 -3.31876e+05 3.10785e+02 -4.60283e+01 Constr. rmsd 8.30008e-06 DD step 714999 load imb.: force 2.1% Step Time Lambda 715000 1430.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.09136e+04 3.52896e+04 4.22272e+02 -4.62814e+01 6.21463e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82156e+04 9.14404e+03 -5.93824e+02 -4.97421e+05 -9.45553e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73748e+05 1.42180e+05 -3.31568e+05 3.11129e+02 2.83753e+01 Constr. rmsd 8.42177e-06 Writing checkpoint, step 719160 at Sat Dec 13 06:33:21 2014 DD step 719999 load imb.: force 2.6% Step Time Lambda 720000 1440.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05794e+04 3.52529e+04 3.81028e+02 -4.90029e+01 6.13314e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82830e+04 9.71115e+03 -5.91548e+02 -4.98092e+05 -9.45559e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74413e+05 1.41331e+05 -3.33082e+05 3.09271e+02 7.54645e+01 Constr. rmsd 8.64776e-06 DD step 724999 load imb.: force 1.7% Step Time Lambda 725000 1450.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.09773e+04 3.52390e+04 3.96461e+02 -4.74053e+01 6.16555e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.79662e+04 9.41165e+03 -5.90988e+02 -4.97436e+05 -9.55903e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73410e+05 1.41653e+05 -3.31757e+05 3.09976e+02 1.08332e+01 Constr. rmsd 8.38078e-06 DD step 729999 load imb.: force 1.1% Step Time Lambda 730000 1460.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.09491e+04 3.51051e+04 4.50226e+02 -3.99154e+01 6.27668e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.75395e+04 8.63428e+03 -5.95682e+02 -4.98102e+05 -9.73900e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74601e+05 1.41942e+05 -3.32659e+05 3.10608e+02 3.06118e+01 Constr. rmsd 8.26133e-06 Writing checkpoint, step 732735 at Sat Dec 13 06:48:21 2014 DD step 734999 load imb.: force 2.0% Step Time Lambda 735000 1470.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07204e+04 3.49239e+04 3.95226e+02 -4.59299e+01 6.15428e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.76049e+04 9.75749e+03 -5.93051e+02 -4.98758e+05 -9.65822e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74709e+05 1.40519e+05 -3.34190e+05 3.07494e+02 1.36865e+02 Constr. rmsd 8.21201e-06 DD step 739999 load imb.: force 1.8% Step Time Lambda 740000 1480.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07613e+04 3.51356e+04 4.24165e+02 -4.64275e+01 6.20658e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.74220e+04 8.19341e+03 -5.90259e+02 -4.96465e+05 -9.64303e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73446e+05 1.41873e+05 -3.31573e+05 3.10456e+02 -2.40981e+02 Constr. rmsd 8.25211e-06 DD step 744999 load imb.: force 2.2% Step Time Lambda 745000 1490.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.03976e+04 3.48320e+04 3.73368e+02 -4.42736e+01 6.23210e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.74938e+04 8.60575e+03 -5.91828e+02 -4.96487e+05 -9.60244e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73778e+05 1.41269e+05 -3.32509e+05 3.09135e+02 1.93412e+01 Constr. rmsd 8.10944e-06 Writing checkpoint, step 746285 at Sat Dec 13 07:03:21 2014 DD step 749999 load imb.: force 3.7% Step Time Lambda 750000 1500.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05141e+04 3.52363e+04 4.45710e+02 -5.10390e+01 6.19174e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.75778e+04 7.54384e+03 -5.93153e+02 -4.95478e+05 -9.61288e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73381e+05 1.41412e+05 -3.31969e+05 3.09448e+02 -2.43152e+02 Constr. rmsd 8.44265e-06 DD step 754999 load imb.: force 2.7% Step Time Lambda 755000 1510.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.10430e+04 3.50774e+04 4.02944e+02 -4.09333e+01 6.17359e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.75733e+04 8.08563e+03 -5.91270e+02 -4.96276e+05 -9.60959e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73309e+05 1.42077e+05 -3.31231e+05 3.10903e+02 -1.14239e+02 Constr. rmsd 8.27212e-06 Writing checkpoint, step 759835 at Sat Dec 13 07:18:21 2014 DD step 759999 load imb.: force 2.0% Step Time Lambda 760000 1520.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05875e+04 3.51137e+04 4.19226e+02 -4.26093e+01 6.15674e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.75226e+04 9.83023e+03 -5.90623e+02 -4.98932e+05 -9.58288e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74563e+05 1.42311e+05 -3.32252e+05 3.11415e+02 -1.21557e+02 Constr. rmsd 8.20022e-06 DD step 764999 load imb.: force 1.5% Step Time Lambda 765000 1530.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.02159e+04 3.50592e+04 3.53546e+02 -3.51538e+01 6.17359e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.71578e+04 8.49105e+03 -5.88197e+02 -4.97208e+05 -9.72303e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74420e+05 1.41661e+05 -3.32758e+05 3.09993e+02 -1.70587e+02 Constr. rmsd 8.35979e-06 DD step 769999 load imb.: force 2.3% Step Time Lambda 770000 1540.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06932e+04 3.51042e+04 3.99192e+02 -4.78641e+01 6.30843e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82134e+04 8.70136e+03 -5.89256e+02 -4.96368e+05 -9.49072e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73503e+05 1.41998e+05 -3.31505e+05 3.10731e+02 4.47843e+01 Constr. rmsd 8.07619e-06 Writing checkpoint, step 773370 at Sat Dec 13 07:33:21 2014 DD step 774999 load imb.: force 3.2% Step Time Lambda 775000 1550.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06124e+04 3.54228e+04 3.99779e+02 -3.98893e+01 6.25888e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.81130e+04 8.59749e+03 -5.87617e+02 -4.95211e+05 -9.44103e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72101e+05 1.41976e+05 -3.30125e+05 3.10682e+02 -2.22514e+01 Constr. rmsd 7.98359e-06 DD step 779999 load imb.: force 3.0% Step Time Lambda 780000 1560.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.03832e+04 3.53243e+04 3.93707e+02 -5.67106e+01 6.21599e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.88169e+04 8.04311e+03 -5.91272e+02 -4.96166e+05 -9.36684e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74637e+05 1.41327e+05 -3.33310e+05 3.09261e+02 -5.43817e+01 Constr. rmsd 8.16639e-06 DD step 784999 load imb.: force 1.7% Step Time Lambda 785000 1570.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.08091e+04 3.52337e+04 4.07010e+02 -4.68826e+01 6.43656e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.80729e+04 8.28849e+03 -5.90960e+02 -4.97332e+05 -9.46266e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74330e+05 1.41908e+05 -3.32422e+05 3.10534e+02 -9.24253e+01 Constr. rmsd 8.31280e-06 Writing checkpoint, step 786855 at Sat Dec 13 07:48:21 2014 DD step 789999 load imb.: force 1.9% Step Time Lambda 790000 1580.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04071e+04 3.52075e+04 4.17241e+02 -4.38509e+01 6.26792e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.84920e+04 8.95397e+03 -5.91596e+02 -4.97309e+05 -9.35709e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74540e+05 1.41430e+05 -3.33110e+05 3.09486e+02 1.54949e+02 Constr. rmsd 8.31521e-06 DD step 794999 load imb.: force 2.2% Step Time Lambda 795000 1590.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.08846e+04 3.51038e+04 4.24581e+02 -5.05675e+01 6.21214e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.83172e+04 9.28893e+03 -5.92260e+02 -4.97643e+05 -9.39188e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74081e+05 1.41486e+05 -3.32595e+05 3.09609e+02 2.26755e+01 Constr. rmsd 8.16201e-06 DD step 799999 load imb.: force 2.0% Step Time Lambda 800000 1600.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.03086e+04 3.52411e+04 4.68284e+02 -4.67046e+01 6.22766e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.81106e+04 1.05428e+04 -5.93186e+02 -5.00682e+05 -9.44300e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.76087e+05 1.41518e+05 -3.34569e+05 3.09679e+02 1.02867e+02 Constr. rmsd 7.83160e-06 Writing checkpoint, step 800395 at Sat Dec 13 08:03:21 2014 DD step 804999 load imb.: force 1.8% Step Time Lambda 805000 1610.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05234e+04 3.51190e+04 3.96735e+02 -3.07610e+01 6.06703e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.80004e+04 9.76568e+03 -5.88642e+02 -4.98101e+05 -9.45209e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74301e+05 1.41242e+05 -3.33059e+05 3.09074e+02 -1.39983e+02 Constr. rmsd 8.26279e-06 DD step 809999 load imb.: force 1.4% Step Time Lambda 810000 1620.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06240e+04 3.49102e+04 4.09370e+02 -3.73885e+01 6.20125e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82052e+04 9.18469e+03 -5.92632e+02 -4.97281e+05 -9.43766e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74224e+05 1.41679e+05 -3.32545e+05 3.10032e+02 5.86849e+01 Constr. rmsd 8.70182e-06 Writing checkpoint, step 813920 at Sat Dec 13 08:18:21 2014 DD step 814999 load imb.: force 2.6% Step Time Lambda 815000 1630.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06826e+04 3.52207e+04 4.13434e+02 -5.23398e+01 6.22999e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82780e+04 8.19885e+03 -5.91730e+02 -4.95789e+05 -9.36372e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73329e+05 1.42228e+05 -3.31101e+05 3.11233e+02 -2.11948e+01 Constr. rmsd 8.21776e-06 DD step 819999 load imb.: force 1.8% Step Time Lambda 820000 1640.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.03642e+04 3.49228e+04 4.49484e+02 -3.10500e+01 6.21109e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.80766e+04 8.79920e+03 -5.92061e+02 -4.98010e+05 -9.39934e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.75362e+05 1.41432e+05 -3.33931e+05 3.09490e+02 6.58999e+01 Constr. rmsd 8.29312e-06 DD step 824999 load imb.: force 2.9% Step Time Lambda 825000 1650.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.10147e+04 3.53121e+04 4.97372e+02 -3.77902e+01 6.30752e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.85876e+04 8.99167e+03 -5.93030e+02 -4.98116e+05 -9.29084e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74502e+05 1.41133e+05 -3.33369e+05 3.08836e+02 4.50372e+01 Constr. rmsd 8.44973e-06 Writing checkpoint, step 827470 at Sat Dec 13 08:33:21 2014 DD step 829999 load imb.: force 4.2% Step Time Lambda 830000 1660.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05735e+04 3.54235e+04 4.36129e+02 -5.48256e+01 6.17025e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.86995e+04 8.84504e+03 -5.91694e+02 -4.97020e+05 -9.21931e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74137e+05 1.41183e+05 -3.32955e+05 3.08945e+02 -1.09189e+02 Constr. rmsd 8.62685e-06 DD step 834999 load imb.: force 2.4% Step Time Lambda 835000 1670.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06234e+04 3.55479e+04 4.70563e+02 -4.29534e+01 6.18010e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.87529e+04 8.04692e+03 -5.92103e+02 -4.96466e+05 -9.33159e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74317e+05 1.40986e+05 -3.33331e+05 3.08515e+02 -9.43749e+01 Constr. rmsd 8.55914e-06 DD step 839999 load imb.: force 1.5% Step Time Lambda 840000 1680.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.08549e+04 3.53155e+04 3.98522e+02 -4.42063e+01 6.21019e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.84529e+04 9.07934e+03 -5.89139e+02 -4.96549e+05 -9.29462e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73072e+05 1.41095e+05 -3.31977e+05 3.08753e+02 1.17776e+02 Constr. rmsd 8.34785e-06 Writing checkpoint, step 840985 at Sat Dec 13 08:48:21 2014 DD step 844999 load imb.: force 3.1% Step Time Lambda 845000 1690.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05848e+04 3.53056e+04 4.21909e+02 -3.13114e+01 6.23476e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.86288e+04 9.17399e+03 -5.92953e+02 -4.98314e+05 -9.36841e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.75215e+05 1.42211e+05 -3.33004e+05 3.11196e+02 -1.25174e+02 Constr. rmsd 8.35953e-06 DD step 849999 load imb.: force 2.0% Step Time Lambda 850000 1700.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06383e+04 3.53253e+04 4.20142e+02 -4.10886e+01 6.27585e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.83362e+04 8.90965e+03 -5.89219e+02 -4.96542e+05 -9.37072e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73310e+05 1.40575e+05 -3.32736e+05 3.07616e+02 4.19008e+01 Constr. rmsd 8.19045e-06 Writing checkpoint, step 854530 at Sat Dec 13 09:03:21 2014 DD step 854999 load imb.: force 4.0% Step Time Lambda 855000 1710.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.11362e+04 3.53501e+04 4.10845e+02 -2.16732e+01 6.16216e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.86153e+04 9.46752e+03 -5.89477e+02 -4.97671e+05 -9.36538e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73736e+05 1.41910e+05 -3.31827e+05 3.10537e+02 -8.42041e+00 Constr. rmsd 8.33230e-06 DD step 859999 load imb.: force 1.8% Step Time Lambda 860000 1720.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.00682e+04 3.54177e+04 3.89544e+02 -2.36775e+01 6.16846e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.85686e+04 8.67866e+03 -5.91253e+02 -4.96729e+05 -9.32722e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74518e+05 1.40829e+05 -3.33689e+05 3.08171e+02 -6.71392e+01 Constr. rmsd 8.12896e-06 DD step 864999 load imb.: force 2.4% Step Time Lambda 865000 1730.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04057e+04 3.53649e+04 3.99292e+02 -3.14216e+01 6.17523e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.79635e+04 8.17601e+03 -5.92232e+02 -4.97324e+05 -9.46341e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74853e+05 1.41855e+05 -3.32999e+05 3.10416e+02 -9.12845e+01 Constr. rmsd 8.47257e-06 Writing checkpoint, step 868055 at Sat Dec 13 09:18:21 2014 DD step 869999 load imb.: force 2.6% Step Time Lambda 870000 1740.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.03660e+04 3.54201e+04 4.45696e+02 -2.55781e+01 6.22075e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82536e+04 9.20791e+03 -5.91961e+02 -4.98200e+05 -9.38412e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74794e+05 1.43123e+05 -3.31671e+05 3.13193e+02 1.34468e+02 Constr. rmsd 7.89138e-06 DD step 874999 load imb.: force 3.0% Step Time Lambda 875000 1750.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.08902e+04 3.55068e+04 4.04935e+02 -2.91852e+01 6.20727e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.79227e+04 7.90741e+03 -5.92260e+02 -4.94465e+05 -9.48409e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.71576e+05 1.41284e+05 -3.30292e+05 3.09168e+02 -1.06473e+02 Constr. rmsd 8.20343e-06 DD step 879999 load imb.: force 1.5% Step Time Lambda 880000 1760.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06869e+04 3.50122e+04 4.22823e+02 -3.67397e+01 6.15197e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82167e+04 8.94110e+03 -5.91506e+02 -4.98282e+05 -9.37738e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.75290e+05 1.41455e+05 -3.33835e+05 3.09541e+02 -5.77357e+01 Constr. rmsd 8.22260e-06 Writing checkpoint, step 881535 at Sat Dec 13 09:33:21 2014 DD step 884999 load imb.: force 1.8% Step Time Lambda 885000 1770.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05032e+04 3.54920e+04 4.14742e+02 -3.07460e+01 6.34183e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.84057e+04 1.01838e+04 -5.91330e+02 -4.98011e+05 -9.38259e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73486e+05 1.41046e+05 -3.32440e+05 3.08647e+02 1.79376e+02 Constr. rmsd 7.97949e-06 DD step 889999 load imb.: force 4.6% Step Time Lambda 890000 1780.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04026e+04 3.49665e+04 4.30543e+02 -3.50651e+01 6.18714e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.78059e+04 9.87992e+03 -5.92901e+02 -4.98104e+05 -9.58847e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74260e+05 1.41515e+05 -3.32745e+05 3.09672e+02 -3.38717e+01 Constr. rmsd 8.56829e-06 DD step 894999 load imb.: force 2.1% Step Time Lambda 895000 1790.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.00634e+04 3.51011e+04 4.23443e+02 -1.92495e+01 6.28277e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82151e+04 7.07977e+03 -5.93640e+02 -4.95862e+05 -9.50847e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.75248e+05 1.42282e+05 -3.32966e+05 3.11351e+02 -4.85315e+01 Constr. rmsd 8.09553e-06 Writing checkpoint, step 895035 at Sat Dec 13 09:48:21 2014 DD step 899999 load imb.: force 3.3% Step Time Lambda 900000 1800.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.10892e+04 3.51518e+04 4.34185e+02 -2.26847e+01 6.11410e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.80779e+04 7.84574e+03 -5.92844e+02 -4.96071e+05 -9.42144e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73551e+05 1.41912e+05 -3.31639e+05 3.10541e+02 -1.70693e+02 Constr. rmsd 8.13655e-06 DD step 904999 load imb.: force 1.9% Step Time Lambda 905000 1810.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06898e+04 3.52975e+04 4.09343e+02 -2.33810e+01 6.22347e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82723e+04 8.74141e+03 -5.95580e+02 -4.96911e+05 -9.37997e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73820e+05 1.41088e+05 -3.32733e+05 3.08738e+02 2.56691e+02 Constr. rmsd 8.23912e-06 Writing checkpoint, step 908530 at Sat Dec 13 10:03:21 2014 DD step 909999 load imb.: force 2.1% Step Time Lambda 910000 1820.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.10270e+04 3.53666e+04 4.59797e+02 -2.36320e+01 6.21898e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.83273e+04 8.98060e+03 -5.93705e+02 -4.97350e+05 -9.28219e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73523e+05 1.42635e+05 -3.30888e+05 3.12124e+02 -1.38182e-01 Constr. rmsd 8.30580e-06 DD step 914999 load imb.: force 1.5% Step Time Lambda 915000 1830.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04979e+04 3.52030e+04 3.65874e+02 -2.39097e+01 6.21429e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.78354e+04 1.00230e+04 -5.92177e+02 -4.99140e+05 -9.49225e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74780e+05 1.42089e+05 -3.32691e+05 3.10930e+02 9.92785e+01 Constr. rmsd 8.18959e-06 DD step 919999 load imb.: force 2.5% Step Time Lambda 920000 1840.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06821e+04 3.54496e+04 3.70531e+02 -2.86369e+01 6.03874e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.88546e+04 8.28532e+03 -5.91420e+02 -4.96720e+05 -9.36900e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74737e+05 1.42808e+05 -3.31930e+05 3.12501e+02 -1.42608e+02 Constr. rmsd 8.39213e-06 Writing checkpoint, step 922045 at Sat Dec 13 10:18:21 2014 DD step 924999 load imb.: force 3.0% Step Time Lambda 925000 1850.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07006e+04 3.53685e+04 4.48768e+02 -3.30327e+01 6.13458e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82752e+04 9.24071e+03 -5.91774e+02 -4.96378e+05 -9.38403e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72769e+05 1.40506e+05 -3.32263e+05 3.07465e+02 2.68290e+02 Constr. rmsd 7.95904e-06 DD step 929999 load imb.: force 2.8% Step Time Lambda 930000 1860.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.09067e+04 3.53449e+04 3.45237e+02 -2.19014e+01 6.18604e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82441e+04 8.97058e+03 -5.93215e+02 -4.97752e+05 -9.40384e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74262e+05 1.41207e+05 -3.33055e+05 3.08998e+02 2.97178e+01 Constr. rmsd 8.29458e-06 DD step 934999 load imb.: force 3.2% Step Time Lambda 935000 1870.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.03047e+04 3.54608e+04 3.45280e+02 -1.54585e+01 6.20985e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.88815e+04 8.43965e+03 -5.93868e+02 -4.97402e+05 -9.23212e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.75364e+05 1.42084e+05 -3.33280e+05 3.10918e+02 1.24230e+02 Constr. rmsd 8.22827e-06 Writing checkpoint, step 935540 at Sat Dec 13 10:33:21 2014 DD step 939999 load imb.: force 2.6% Step Time Lambda 940000 1880.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.10841e+04 3.54767e+04 4.32164e+02 -3.47546e+01 6.10663e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.85250e+04 8.31455e+03 -5.91617e+02 -4.96572e+05 -9.30378e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73613e+05 1.41686e+05 -3.31928e+05 3.10046e+02 -2.91091e+02 Constr. rmsd 8.04580e-06 DD step 944999 load imb.: force 1.6% Step Time Lambda 945000 1890.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 4.99537e+04 3.56354e+04 3.72439e+02 -3.02027e+01 6.43854e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82162e+04 8.37910e+03 -5.93344e+02 -4.96604e+05 -9.43491e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74099e+05 1.41431e+05 -3.32669e+05 3.09488e+02 4.82810e+01 Constr. rmsd 8.29323e-06 Writing checkpoint, step 949050 at Sat Dec 13 10:48:21 2014 DD step 949999 load imb.: force 3.3% Step Time Lambda 950000 1900.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.10518e+04 3.52375e+04 4.50294e+02 -4.27088e+01 6.14925e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82304e+04 8.80918e+03 -5.92969e+02 -4.97014e+05 -9.39072e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73573e+05 1.41550e+05 -3.32022e+05 3.09750e+02 -1.00053e+02 Constr. rmsd 8.81842e-06 DD step 954999 load imb.: force 3.0% Step Time Lambda 955000 1910.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.03842e+04 3.53506e+04 4.22251e+02 -3.02156e+01 6.12265e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.83916e+04 8.70555e+03 -5.93525e+02 -4.97106e+05 -9.33612e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74472e+05 1.42305e+05 -3.32167e+05 3.11402e+02 5.52026e+01 Constr. rmsd 8.36102e-06 DD step 959999 load imb.: force 2.1% Step Time Lambda 960000 1920.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.11566e+04 3.54751e+04 3.97124e+02 -1.56731e+01 6.29006e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82482e+04 7.99068e+03 -5.90535e+02 -4.95556e+05 -9.49284e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.72594e+05 1.40388e+05 -3.32205e+05 3.07207e+02 -2.69035e+02 Constr. rmsd 7.89361e-06 Writing checkpoint, step 962550 at Sat Dec 13 11:03:21 2014 DD step 964999 load imb.: force 3.7% Step Time Lambda 965000 1930.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05684e+04 3.53334e+04 4.34168e+02 -2.27632e+01 6.26082e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.80910e+04 7.39452e+03 -5.95435e+02 -4.96071e+05 -9.48881e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74278e+05 1.41376e+05 -3.32902e+05 3.09368e+02 -4.49906e+01 Constr. rmsd 8.28955e-06 DD step 969999 load imb.: force 3.0% Step Time Lambda 970000 1940.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06073e+04 3.49680e+04 3.68647e+02 -1.69198e+01 6.14185e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.83771e+04 8.65432e+03 -5.93667e+02 -4.96478e+05 -9.33434e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74060e+05 1.43172e+05 -3.30889e+05 3.13298e+02 1.55457e+02 Constr. rmsd 7.74051e-06 DD step 974999 load imb.: force 1.8% Step Time Lambda 975000 1950.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.03316e+04 3.53396e+04 4.29480e+02 -2.65083e+01 6.37615e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.80339e+04 9.25137e+03 -5.91617e+02 -4.98024e+05 -9.55216e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74500e+05 1.41717e+05 -3.32783e+05 3.10116e+02 3.45169e+02 Constr. rmsd 7.85015e-06 Writing checkpoint, step 976005 at Sat Dec 13 11:18:21 2014 DD step 979999 load imb.: force 2.1% Step Time Lambda 980000 1960.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.02887e+04 3.51133e+04 4.17911e+02 -1.74486e+01 6.26844e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.76904e+04 9.08490e+03 -5.92552e+02 -4.98177e+05 -9.54534e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74849e+05 1.41511e+05 -3.33338e+05 3.09665e+02 1.47149e+02 Constr. rmsd 8.03428e-06 DD step 984999 load imb.: force 3.1% Step Time Lambda 985000 1970.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07665e+04 3.51933e+04 3.92730e+02 -3.32514e+01 6.24819e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.78017e+04 9.38277e+03 -5.95439e+02 -4.99003e+05 -9.50647e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74957e+05 1.41032e+05 -3.33925e+05 3.08615e+02 2.41992e+02 Constr. rmsd 8.06563e-06 Writing checkpoint, step 989490 at Sat Dec 13 11:33:21 2014 DD step 989999 load imb.: force 4.1% Step Time Lambda 990000 1980.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.08708e+04 3.53568e+04 3.97469e+02 -4.01424e+01 6.17200e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82449e+04 9.29519e+03 -5.89193e+02 -4.97417e+05 -9.38456e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73584e+05 1.41106e+05 -3.32478e+05 3.08778e+02 -5.76362e+01 Constr. rmsd 8.31367e-06 DD step 994999 load imb.: force 1.8% Step Time Lambda 995000 1990.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06543e+04 3.51892e+04 3.74201e+02 -3.07366e+01 6.11847e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.79833e+04 8.80381e+03 -5.94877e+02 -4.97725e+05 -9.45994e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74654e+05 1.41725e+05 -3.32929e+05 3.10132e+02 1.00589e+02 Constr. rmsd 8.22634e-06 DD step 999999 load imb.: force 3.0% Step Time Lambda 1000000 2000.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04022e+04 3.50383e+04 3.54363e+02 -3.95023e+01 6.10614e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.78682e+04 9.23566e+03 -5.94071e+02 -4.99674e+05 -9.49159e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.76531e+05 1.42448e+05 -3.34083e+05 3.11714e+02 2.52736e+02 Constr. rmsd 7.97625e-06 Writing checkpoint, step 1002935 at Sat Dec 13 11:48:21 2014 DD step 1004999 load imb.: force 3.4% Step Time Lambda 1005000 2010.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.14689e+04 3.51713e+04 4.36175e+02 -2.17513e+01 6.17204e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.79373e+04 8.65644e+03 -5.92770e+02 -4.99805e+05 -9.48369e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.75935e+05 1.41381e+05 -3.34554e+05 3.09380e+02 -1.14435e+02 Constr. rmsd 8.17263e-06 DD step 1009999 load imb.: force 2.8% Step Time Lambda 1010000 2020.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.01090e+04 3.50951e+04 4.65938e+02 -3.85379e+01 6.12410e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.79128e+04 8.20024e+03 -5.96194e+02 -4.97382e+05 -9.56625e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.75501e+05 1.42089e+05 -3.33412e+05 3.10929e+02 4.50071e+01 Constr. rmsd 8.38476e-06 DD step 1014999 load imb.: force 2.5% Step Time Lambda 1015000 2030.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05952e+04 3.53814e+04 3.98154e+02 -3.70619e+01 6.20676e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.80331e+04 7.99019e+03 -5.90857e+02 -4.95907e+05 -9.45306e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73449e+05 1.42087e+05 -3.31362e+05 3.10925e+02 -6.12082e+01 Constr. rmsd 8.25305e-06 Writing checkpoint, step 1016410 at Sat Dec 13 12:03:21 2014 DD step 1019999 load imb.: force 1.9% Step Time Lambda 1020000 2040.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.13238e+04 3.48749e+04 3.66983e+02 -2.08155e+01 6.16479e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.76927e+04 9.09994e+03 -5.93671e+02 -4.99500e+05 -9.61938e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.75596e+05 1.41968e+05 -3.33628e+05 3.10664e+02 -1.39367e+01 Constr. rmsd 8.09826e-06 DD step 1024999 load imb.: force 3.5% Step Time Lambda 1025000 2050.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.00707e+04 3.52087e+04 3.71554e+02 -3.92520e+01 6.25778e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.74625e+04 8.28037e+03 -5.96381e+02 -4.98782e+05 -9.60209e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.76293e+05 1.42029e+05 -3.34264e+05 3.10797e+02 3.94077e+01 Constr. rmsd 8.31721e-06 Writing checkpoint, step 1029940 at Sat Dec 13 12:18:21 2014 DD step 1029999 load imb.: force 2.1% Step Time Lambda 1030000 2060.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.04295e+04 3.51113e+04 4.27694e+02 -3.72141e+01 6.19730e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.77302e+04 8.73939e+03 -5.92932e+02 -4.98058e+05 -9.49747e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.75010e+05 1.41446e+05 -3.33565e+05 3.09521e+02 -5.14953e+01 Constr. rmsd 8.36885e-06 DD step 1034999 load imb.: force 2.8% Step Time Lambda 1035000 2070.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05834e+04 3.51037e+04 3.79339e+02 -1.61116e+01 6.29053e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.81239e+04 8.18480e+03 -5.89386e+02 -4.96735e+05 -9.41625e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74338e+05 1.41142e+05 -3.33197e+05 3.08856e+02 -8.24266e+01 Constr. rmsd 8.13591e-06 DD step 1039999 load imb.: force 2.8% Step Time Lambda 1040000 2080.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05656e+04 3.54521e+04 4.23220e+02 -9.94912e+00 6.15880e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.83425e+04 8.91128e+03 -5.91800e+02 -4.97772e+05 -9.49075e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74696e+05 1.43332e+05 -3.31364e+05 3.13648e+02 -1.24899e+02 Constr. rmsd 8.70142e-06 Writing checkpoint, step 1043450 at Sat Dec 13 12:33:21 2014 DD step 1044999 load imb.: force 2.3% Step Time Lambda 1045000 2090.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.07455e+04 3.51220e+04 4.31995e+02 -2.33924e+01 6.09343e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.80612e+04 7.92821e+03 -5.92182e+02 -4.95266e+05 -9.50381e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73126e+05 1.42073e+05 -3.31052e+05 3.10895e+02 -2.35548e+02 Constr. rmsd 8.08925e-06 DD step 1049999 load imb.: force 3.7% Step Time Lambda 1050000 2100.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05725e+04 3.51473e+04 3.67410e+02 -3.73054e+01 6.25119e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.78891e+04 8.90139e+03 -5.91062e+02 -4.97638e+05 -9.58638e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74502e+05 1.40595e+05 -3.33907e+05 3.07661e+02 1.21788e+02 Constr. rmsd 7.85965e-06 DD step 1054999 load imb.: force 3.2% Step Time Lambda 1055000 2110.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.03524e+04 3.51669e+04 4.14507e+02 -4.08106e+01 6.24863e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.78618e+04 7.71374e+03 -5.90612e+02 -4.96916e+05 -9.53016e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.75044e+05 1.41521e+05 -3.33522e+05 3.09686e+02 -1.51808e+02 Constr. rmsd 8.12583e-06 Writing checkpoint, step 1056915 at Sat Dec 13 12:48:21 2014 DD step 1059999 load imb.: force 3.5% Step Time Lambda 1060000 2120.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.08829e+04 3.51482e+04 4.09402e+02 -3.19734e+01 6.14338e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.80776e+04 9.84840e+03 -5.94577e+02 -4.99858e+05 -9.51541e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.75645e+05 1.42011e+05 -3.33634e+05 3.10759e+02 4.85104e+01 Constr. rmsd 8.48542e-06 DD step 1064999 load imb.: force 2.2% Step Time Lambda 1065000 2130.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.05067e+04 3.51543e+04 3.84628e+02 -2.44885e+01 6.20229e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.82693e+04 8.60587e+03 -5.92388e+02 -4.97553e+05 -9.39750e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.74983e+05 1.41539e+05 -3.33444e+05 3.09725e+02 -4.48424e+01 Constr. rmsd 8.16193e-06 DD step 1069999 load imb.: force 2.8% Step Time Lambda 1070000 2140.00000 0.00000 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.16124e+04 3.51636e+04 3.83085e+02 -3.24052e+01 6.29943e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.86256e+04 8.59927e+03 -5.94279e+02 -4.97046e+05 -9.32241e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73563e+05 1.41687e+05 -3.31875e+05 3.10049e+02 1.42466e+01 Constr. rmsd 8.10301e-06 Writing checkpoint, step 1070350 at Sat Dec 13 13:03:21 2014 Received the INT signal, stopping at the next NS step Step Time Lambda 1072370 2144.74000 0.00000 Writing checkpoint, step 1072370 at Sat Dec 13 13:05:36 2014 Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 4.99488e+04 3.51917e+04 3.86585e+02 -3.14381e+01 6.25302e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.86006e+04 8.38280e+03 -5.91504e+02 -4.97189e+05 -9.26500e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.75515e+05 1.42569e+05 -3.32945e+05 3.11980e+02 2.64589e+00 Constr. rmsd 0.00000e+00 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 1072371 steps using 10725 frames Energies (kJ/mol) U-B Proper Dih. Improper Dih. CMAP Dih. LJ-14 5.06826e+04 3.56311e+04 4.14677e+02 -3.76041e+01 6.20098e+03 Coulomb-14 LJ (SR) LJ (LR) Coulomb (SR) Coul. recip. -6.90915e+04 8.90349e+03 -5.91644e+02 -4.96662e+05 -9.15253e+03 Potential Kinetic En. Total Energy Temperature Pressure (bar) -4.73703e+05 1.41656e+05 -3.32047e+05 3.09981e+02 1.24469e+00 Constr. rmsd 0.00000e+00 Box-X Box-Y Box-Z 7.04257e+00 7.04257e+00 1.06823e+01 Total Virial (kJ/mol) 4.68318e+04 5.08188e+01 1.75879e+01 5.11116e+01 4.67315e+04 4.37813e+01 1.60750e+01 4.18627e+01 4.80415e+04 Pressure (bar) -6.57113e-01 -3.13322e+00 -5.15235e-01 -3.15157e+00 5.25796e+00 1.27398e+00 -4.20402e-01 1.39425e+00 -8.66774e-01 Epot (kJ/mol) Coul-SR LJ-SR LJ-LR Coul-14 LJ-14 Other-Other 1.74029e+04 -3.34464e+04 -2.40680e+02 -7.49341e+04 5.75227e+03 Other-rest -5.30673e+04 -5.94063e+03 -1.12180e+02 0.00000e+00 0.00000e+00 rest-rest -4.60998e+05 4.82905e+04 -2.38783e+02 5.84262e+03 4.48706e+02 T-Protein T-POPC T-SOL 3.09861e+02 3.10005e+02 3.09967e+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] 7745115.560494 7745115.560 0.3 NB VdW [F] 126158109.592578 126158109.593 5.4 NB VdW & Elec. [V&F] 26640808.892807 26640808.893 1.1 NB VdW & Elec. [F] 1839430658.548982 1839430658.549 79.0 1,4 nonbonded interactions 59663.505327 5369715.479 0.2 Calc Weights 176580.898344 6356912.340 0.3 Spread Q Bspline 3767059.164672 7534118.329 0.3 Gather F Bspline 3767059.164672 22602354.988 1.0 3D-FFT 15673568.640768 125388549.126 5.4 Solve PME 4392.431616 281115.623 0.0 NS-Pairs 6211036.361548 130431763.593 5.6 Reset In Box 6919.821400 20759.464 0.0 CG-CoM 11772.158688 35316.476 0.0 Propers 73188.248379 16760108.879 0.7 Impropers 372.112737 77399.449 0.0 Virial 11849.314800 213287.666 0.0 Stop-CM 588.673800 5886.738 0.0 Calc-Ekin 23544.207600 635693.605 0.0 Lincs 38178.002622 2290680.157 0.1 Lincs-Mat 875174.329584 3500697.318 0.2 Constraint-V 100021.941994 800175.536 0.0 Constraint-Vir 27282.868028 654788.833 0.0 Settle 14556.824576 4701854.338 0.2 (null) 18.230307 0.000 0.0 ----------------------------------------------------------------------------- Total 2327635870.534 100.0 ----------------------------------------------------------------------------- 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 66630.8 av. #atoms communicated per step for LINCS: 2 x 9279.8 Average load imbalance: 2.7 % Part of the total run time spent waiting due to load imbalance: 1.2 % R E A L C Y C L E A N D T I M E A C C O U N T I N G Computing: Nodes Th. Count Wall t (s) G-Cycles % ----------------------------------------------------------------------------- Domain decomp. 8 1 214475 1184.252 23627.788 1.7 DD comm. load 8 1 10725 0.135 2.696 0.0 Neighbor search 8 1 214475 16718.071 333553.265 23.5 Comm. coord. 8 1 1072371 131.943 2632.481 0.2 Force 8 1 1072371 44143.733 880740.768 62.0 Wait + Comm. F 8 1 1072371 163.821 3268.493 0.2 PME mesh 8 1 1072371 6932.910 138323.064 9.7 Write traj. 8 1 295 3.477 69.381 0.0 Update 8 1 1072371 675.724 13481.822 0.9 Constraints 8 1 1072371 1164.932 23242.333 1.6 Comm. energies 8 1 214475 8.771 174.990 0.0 Rest 8 107.523 2145.270 0.2 ----------------------------------------------------------------------------- Total 8 71235.292 1421262.353 100.0 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- PME redist. X/F 8 1 2144742 2946.135 58780.275 4.1 PME spread/gather 8 1 2144742 1637.848 32677.781 2.3 PME 3D-FFT 8 1 2144742 1947.493 38855.727 2.7 PME 3D-FFT Comm. 8 1 2144742 181.498 3621.196 0.3 PME solve 8 1 1072371 216.687 4323.272 0.3 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 568334.190 71235.292 797.8 19h47:15 (ns/day) (hour/ns) Performance: 2.601 9.226 Finished mdrun on node 0 Sat Dec 13 13:05:36 2014