Log file opened on Fri Nov 28 17:35:59 2014 Host: etna.ii.uib.no pid: 18960 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 (-: Gromacs Runs On Most of All Computer Systems :-) 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 = 50000 init-step = 0 cutoff-scheme = Group ns_type = Grid nstlist = 10 ndelta = 2 nstcomm = 100 comm-mode = Linear nstlog = 500 nstxout = 5000 nstvout = 5000 nstfout = 5000 nstcalcenergy = 100 nstenergy = 500 nstxtcout = 5000 init-t = 0 delta-t = 0.02 xtcprec = 1000 fourierspacing = 0.12 nkx = 56 nky = 56 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 = Berendsen bPrintNHChains = FALSE nsttcouple = 10 epc = Berendsen epctype = Semiisotropic nstpcouple = 10 tau-p = 1 ref-p (3x3): ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} compress (3x3): compress[ 0]={ 3.00000e-04, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 3.00000e-04, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 3.00000e-04} refcoord-scaling = All posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 verlet-buffer-drift = 0.005 rlist = 1.2 rlistlong = 1.2 nstcalclr = 0 rtpi = 0.05 coulombtype = PME coulomb-modifier = None rcoulomb-switch = 0 rcoulomb = 1.2 vdwtype = Shift vdw-modifier = None rvdw-switch = 0.9 rvdw = 1.2 epsilon-r = 2.5 epsilon-rf = inf tabext = 1 implicit-solvent = No gb-algorithm = Still gb-epsilon-solvent = 80 nstgbradii = 1 rgbradii = 1 gb-saltconc = 0 gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation sa-surface-tension = 2.05016 DispCorr = No bSimTemp = FALSE free-energy = no nwall = 0 wall-type = 9-3 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = no rotation = FALSE disre = No disre-weighting = Conservative disre-mixed = FALSE dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orires-fc = 0 orires-tau = 0 nstorireout = 100 dihre-fc = 0 em-stepsize = 0.01 em-tol = 10 niter = 20 fc-stepsize = 0 nstcgsteep = 1000 nbfgscorr = 10 ConstAlg = Lincs shake-tol = 0.0001 lincs-order = 4 lincs-warnangle = 30 lincs-iter = 1 bd-fric = 0 ld-seed = 1993 cos-accel = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} adress = FALSE userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 185.978 4593.45 20367.6 ref-t: 300 300 300 tau-t: 1 1 1 anneal: No No No ann-npoints: 0 0 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 0 0 0 energygrp-flags[ 1]: 0 0 0 0 energygrp-flags[ 2]: 0 0 0 0 energygrp-flags[ 3]: 0 0 0 0 efield-x: n = 0 efield-xt: n = 0 efield-y: n = 0 efield-yt: n = 0 efield-z: n = 0 efield-zt: n = 0 bQMMM = FALSE QMconstraints = 0 QMMMscheme = 0 scalefactor = 1 qm-opts: ngQM = 0 Initializing Domain Decomposition on 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: 1.140 nm, Bond, atoms 897 898 multi-body bonded interactions: 1.140 nm, Improper Dih., atoms 891 897 Minimum cell size due to bonded interactions: 1.200 nm Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 2.626 nm Estimated maximum distance required for P-LINCS: 2.626 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 3.282 nm The maximum allowed number of cells is: X 2 Y 2 Z 3 Domain decomposition grid 2 x 2 x 2, separate PME nodes 0 PME domain decomposition: 2 x 4 x 1 Domain decomposition nodeid 0, coordinates 0 0 0 Using 8 MPI threads Detecting CPU-specific acceleration. Present hardware specification: Vendor: GenuineIntel Brand: Intel(R) Xeon(R) CPU E5-2609 v2 @ 2.50GHz Family: 6 Model: 62 Stepping: 4 Features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic Acceleration most likely to fit this hardware: AVX_256 Acceleration selected at GROMACS compile time: AVX_256 Table routines are used for coulomb: FALSE Table routines are used for vdw: TRUE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Using shifted Lennard-Jones, switch between 0.9 and 1.2 nm Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6Shift. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12Shift. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Removing pbc first time 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 6113 There are inter charge-group constraints, will communicate selected coordinates each lincs iteration 247 constraints are involved in constraint triangles, will apply an additional matrix expansion of order 4 for couplings between constraints inside triangles Linking all bonded interactions to atoms There are 2373 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME There are 144 inter charge-group virtual sites, will an extra communication step for selected coordinates and forces The initial number of communication pulses is: X 1 Y 1 Z 1 The initial domain decomposition cell size is: X 3.30 nm Y 3.30 nm Z 5.50 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm (the following are initial values, they could change due to box deformation) two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 3.300 nm atoms separated by up to 5 constraints (-rcon) 3.300 nm When dynamic load balancing gets turned on, these settings will change to: The maximum number of communication pulses is: X 1 Y 1 Z 1 The minimum size for domain decomposition cells is 2.626 nm The requested allowed shrink of DD cells (option -dds) is: 0.80 The allowed shrink of domain decomposition cells is: X 0.80 Y 0.80 Z 0.48 The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 1.200 nm virtual site constructions (-rcon) 2.626 nm atoms separated by up to 5 constraints (-rcon) 2.626 nm Making 3D domain decomposition grid 2 x 2 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 ++++ H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak Molecular dynamics with coupling to an external bath J. Chem. Phys. 81 (1984) pp. 3684-3690 -------- -------- --- Thank You --- -------- -------- There are: 10421 Atoms There are: 144 VSites Charge group distribution at step 0: 587 600 590 602 576 591 581 618 Grid: 5 x 5 x 7 cells Constraining the starting coordinates (step 0) Constraining the coordinates at t0-dt (step 0) RMS relative constraint deviation after constraining: 2.66e-04 Initial temperature: 300.194 K Started mdrun on node 0 Thu Jan 1 01:00:00 1970 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.68886e+03 2.56782e+03 3.87046e+01 3.52285e+01 -1.06122e+05 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.97475e+03 -6.36113e+01 -1.04830e+05 3.14642e+04 -7.33659e+04 Temperature Pressure (bar) Constr. rmsd 3.00970e+02 9.13042e+02 1.81856e-04 Step 1 Warning: pressure scaling more than 1%, mu: 1.01649 1.01649 1.02175 DD step 9 load imb.: force 18.3% Step 11 Warning: pressure scaling more than 1%, mu: 1.01668 1.01668 1.0145 DD step 499 load imb.: force 4.7% Step Time Lambda 500 10.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00713e+03 1.24301e+04 2.59904e+01 7.30088e+01 -8.91481e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45706e+04 -1.49955e+04 -1.23178e+05 3.19245e+04 -9.12534e+04 Temperature Pressure (bar) Constr. rmsd 3.05374e+02 3.54453e+01 1.91512e-04 DD step 999 load imb.: force 6.3% Step Time Lambda 1000 20.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.34902e+03 1.23104e+04 3.61761e+01 9.50769e+01 -9.02582e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48629e+04 -1.50297e+04 -1.24360e+05 3.11712e+04 -9.31890e+04 Temperature Pressure (bar) Constr. rmsd 2.98168e+02 5.36096e+01 1.97781e-04 DD step 1499 load imb.: force 4.6% Step Time Lambda 1500 30.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91753e+03 1.23186e+04 3.35933e+01 5.44954e+01 -9.05635e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42940e+04 -1.51027e+04 -1.24636e+05 3.11566e+04 -9.34794e+04 Temperature Pressure (bar) Constr. rmsd 2.98028e+02 -1.03045e+01 1.92514e-04 DD step 1999 load imb.: force 4.3% Step Time Lambda 2000 40.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08202e+03 1.24018e+04 3.65231e+01 5.93561e+01 -9.03336e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44769e+04 -1.51601e+04 -1.24391e+05 3.10579e+04 -9.33329e+04 Temperature Pressure (bar) Constr. rmsd 2.97084e+02 -1.97122e+01 1.82910e-04 DD step 2499 load imb.: force 4.9% Step Time Lambda 2500 50.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17489e+03 1.23581e+04 3.31148e+01 5.28800e+01 -9.10507e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48622e+04 -1.52814e+04 -1.25575e+05 3.15390e+04 -9.40362e+04 Temperature Pressure (bar) Constr. rmsd 3.01686e+02 -8.24120e+00 1.98225e-04 DD step 2999 load imb.: force 5.0% Step Time Lambda 3000 60.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.27952e+03 1.21523e+04 3.40917e+01 7.35453e+01 -9.04889e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49028e+04 -1.53157e+04 -1.25168e+05 3.12840e+04 -9.38839e+04 Temperature Pressure (bar) Constr. rmsd 2.99247e+02 1.72650e+01 2.11013e-04 DD step 3499 load imb.: force 4.9% Step Time Lambda 3500 70.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98788e+03 1.22425e+04 4.15264e+01 6.87221e+01 -9.05583e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44939e+04 -1.51865e+04 -1.24898e+05 3.11567e+04 -9.37415e+04 Temperature Pressure (bar) Constr. rmsd 2.98029e+02 -2.77705e+00 1.83335e-04 DD step 3999 load imb.: force 5.5% Step Time Lambda 4000 80.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16693e+03 1.21415e+04 3.66819e+01 6.78522e+01 -9.11547e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41992e+04 -1.50577e+04 -1.24999e+05 3.11533e+04 -9.38453e+04 Temperature Pressure (bar) Constr. rmsd 2.97997e+02 -6.87860e+01 1.86813e-04 DD step 4499 load imb.: force 5.7% Step Time Lambda 4500 90.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04200e+03 1.22358e+04 3.87204e+01 6.74682e+01 -9.07979e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49951e+04 -1.51716e+04 -1.25581e+05 3.16608e+04 -9.39199e+04 Temperature Pressure (bar) Constr. rmsd 3.02851e+02 5.13907e+01 1.91644e-04 DD step 4999 load imb.: force 5.6% Step Time Lambda 5000 100.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00939e+03 1.21234e+04 3.65334e+01 8.39677e+01 -9.08043e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46453e+04 -1.52652e+04 -1.25461e+05 3.12582e+04 -9.42032e+04 Temperature Pressure (bar) Constr. rmsd 2.99000e+02 -6.59474e+01 1.89660e-04 DD step 5499 load imb.: force 4.6% Step Time Lambda 5500 110.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89654e+03 1.23472e+04 2.60803e+01 6.37256e+01 -9.07117e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47952e+04 -1.52751e+04 -1.25448e+05 3.15089e+04 -9.39395e+04 Temperature Pressure (bar) Constr. rmsd 3.01398e+02 -3.52610e+01 1.87254e-04 DD step 5999 load imb.: force 5.7% Step Time Lambda 6000 120.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02292e+03 1.22680e+04 3.87079e+01 7.51909e+01 -9.05118e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46368e+04 -1.52943e+04 -1.25038e+05 3.13246e+04 -9.37134e+04 Temperature Pressure (bar) Constr. rmsd 2.99635e+02 1.84740e+01 1.91049e-04 DD step 6499 load imb.: force 4.7% Step Time Lambda 6500 130.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09409e+03 1.21577e+04 2.95442e+01 6.98623e+01 -9.07771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.44973e+04 -1.52820e+04 -1.25205e+05 3.15734e+04 -9.36319e+04 Temperature Pressure (bar) Constr. rmsd 3.02015e+02 -5.87110e+01 1.93891e-04 DD step 6999 load imb.: force 4.5% Step Time Lambda 7000 140.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96305e+03 1.21853e+04 3.04263e+01 6.92302e+01 -9.08651e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45310e+04 -1.52103e+04 -1.25358e+05 3.13763e+04 -9.39821e+04 Temperature Pressure (bar) Constr. rmsd 3.00129e+02 -8.60650e+01 1.82794e-04 DD step 7499 load imb.: force 4.6% Step Time Lambda 7500 150.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95400e+03 1.22737e+04 3.49409e+01 5.07312e+01 -9.06830e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49294e+04 -1.52009e+04 -1.25500e+05 3.15371e+04 -9.39628e+04 Temperature Pressure (bar) Constr. rmsd 3.01668e+02 -1.62207e+01 1.95064e-04 DD step 7999 load imb.: force 5.3% Step Time Lambda 8000 160.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91315e+03 1.24049e+04 2.07832e+01 8.51522e+01 -9.00059e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49952e+04 -1.51893e+04 -1.24767e+05 3.08970e+04 -9.38695e+04 Temperature Pressure (bar) Constr. rmsd 2.95545e+02 6.13562e+01 2.00068e-04 DD step 8499 load imb.: force 4.2% Step Time Lambda 8500 170.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94955e+03 1.24301e+04 3.14997e+01 4.47734e+01 -9.08161e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48650e+04 -1.53019e+04 -1.25527e+05 3.13889e+04 -9.41381e+04 Temperature Pressure (bar) Constr. rmsd 3.00250e+02 -9.57304e+01 2.07666e-04 DD step 8999 load imb.: force 7.2% Step Time Lambda 9000 180.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15192e+03 1.24301e+04 2.05666e+01 5.77739e+01 -9.12486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48975e+04 -1.54470e+04 -1.25933e+05 3.14273e+04 -9.45054e+04 Temperature Pressure (bar) Constr. rmsd 3.00617e+02 4.48953e+01 1.94878e-04 DD step 9499 load imb.: force 5.8% Step Time Lambda 9500 190.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23888e+03 1.20176e+04 3.81182e+01 6.21507e+01 -9.08961e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46980e+04 -1.51786e+04 -1.25416e+05 3.13953e+04 -9.40207e+04 Temperature Pressure (bar) Constr. rmsd 3.00311e+02 8.23361e+00 1.94636e-04 DD step 9999 load imb.: force 8.3% Step Time Lambda 10000 200.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15967e+03 1.24295e+04 2.69903e+01 7.70547e+01 -9.04112e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51643e+04 -1.53978e+04 -1.25280e+05 3.14740e+04 -9.38061e+04 Temperature Pressure (bar) Constr. rmsd 3.01064e+02 -5.67074e+01 1.98787e-04 DD step 10499 load imb.: force 5.5% Step Time Lambda 10500 210.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24860e+03 1.23967e+04 2.25343e+01 7.01832e+01 -9.09445e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50357e+04 -1.53488e+04 -1.25591e+05 3.11790e+04 -9.44120e+04 Temperature Pressure (bar) Constr. rmsd 2.98242e+02 -4.72624e+01 1.87610e-04 DD step 10999 load imb.: force 6.0% Step Time Lambda 11000 220.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08529e+03 1.22417e+04 2.93461e+01 4.60970e+01 -9.08086e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49148e+04 -1.52217e+04 -1.25543e+05 3.13901e+04 -9.41526e+04 Temperature Pressure (bar) Constr. rmsd 3.00261e+02 5.03091e+01 1.97056e-04 DD step 11499 load imb.: force 5.5% Step Time Lambda 11500 230.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94500e+03 1.21915e+04 4.00885e+01 7.22325e+01 -9.04486e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46760e+04 -1.52852e+04 -1.25161e+05 3.14228e+04 -9.37382e+04 Temperature Pressure (bar) Constr. rmsd 3.00574e+02 5.11601e+01 1.88886e-04 DD step 11999 load imb.: force 4.0% Step Time Lambda 12000 240.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.19703e+03 1.22342e+04 2.60551e+01 6.96928e+01 -9.09728e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51109e+04 -1.52646e+04 -1.25821e+05 3.14879e+04 -9.43334e+04 Temperature Pressure (bar) Constr. rmsd 3.01198e+02 4.09702e+01 2.03970e-04 DD step 12499 load imb.: force 4.9% Step Time Lambda 12500 250.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06255e+03 1.20950e+04 2.76953e+01 7.68896e+01 -9.14782e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.43458e+04 -1.50695e+04 -1.25631e+05 3.13303e+04 -9.43012e+04 Temperature Pressure (bar) Constr. rmsd 2.99689e+02 1.00666e+01 2.04698e-04 DD step 12999 load imb.: force 5.8% Step Time Lambda 13000 260.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06320e+03 1.23474e+04 3.05391e+01 5.65677e+01 -9.05971e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50095e+04 -1.52628e+04 -1.25372e+05 3.13067e+04 -9.40650e+04 Temperature Pressure (bar) Constr. rmsd 2.99464e+02 -3.65939e+01 1.82992e-04 DD step 13499 load imb.: force 4.8% Step Time Lambda 13500 270.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98706e+03 1.21668e+04 5.11974e+01 7.90427e+01 -9.09135e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46029e+04 -1.52392e+04 -1.25472e+05 3.09964e+04 -9.44752e+04 Temperature Pressure (bar) Constr. rmsd 2.96495e+02 6.26190e+01 1.92149e-04 DD step 13999 load imb.: force 5.8% Step Time Lambda 14000 280.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12465e+03 1.23328e+04 3.37211e+01 6.84317e+01 -9.13972e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45750e+04 -1.52261e+04 -1.25639e+05 3.14086e+04 -9.42300e+04 Temperature Pressure (bar) Constr. rmsd 3.00439e+02 1.95211e+01 2.01334e-04 DD step 14499 load imb.: force 7.6% Step Time Lambda 14500 290.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88698e+03 1.20701e+04 3.06023e+01 4.68408e+01 -9.15589e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41863e+04 -1.51572e+04 -1.25868e+05 3.16538e+04 -9.42141e+04 Temperature Pressure (bar) Constr. rmsd 3.02784e+02 3.05024e+01 1.93858e-04 DD step 14999 load imb.: force 5.6% Step Time Lambda 15000 300.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00077e+03 1.23731e+04 3.97447e+01 5.38396e+01 -9.15555e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50271e+04 -1.52606e+04 -1.26376e+05 3.18912e+04 -9.44845e+04 Temperature Pressure (bar) Constr. rmsd 3.05055e+02 -4.27535e+01 1.90069e-04 DD step 15499 load imb.: force 4.9% Step Time Lambda 15500 310.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03584e+03 1.22508e+04 3.57553e+01 5.92593e+01 -9.11736e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49459e+04 -1.53400e+04 -1.26078e+05 3.14297e+04 -9.46480e+04 Temperature Pressure (bar) Constr. rmsd 3.00641e+02 4.76361e+01 1.95004e-04 DD step 15999 load imb.: force 5.7% Step Time Lambda 16000 320.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.09427e+03 1.24742e+04 3.24438e+01 6.99456e+01 -9.06186e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53945e+04 -1.53677e+04 -1.25710e+05 3.16544e+04 -9.40555e+04 Temperature Pressure (bar) Constr. rmsd 3.02790e+02 7.19145e+00 1.96023e-04 DD step 16499 load imb.: force 5.0% Step Time Lambda 16500 330.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00813e+03 1.22072e+04 2.79112e+01 7.33793e+01 -9.04951e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51891e+04 -1.52766e+04 -1.25644e+05 3.13228e+04 -9.43214e+04 Temperature Pressure (bar) Constr. rmsd 2.99618e+02 7.78567e+01 1.90608e-04 DD step 16999 load imb.: force 4.7% Step Time Lambda 17000 340.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07329e+03 1.22685e+04 3.59619e+01 5.64803e+01 -9.09137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48377e+04 -1.53400e+04 -1.25657e+05 3.14283e+04 -9.42289e+04 Temperature Pressure (bar) Constr. rmsd 3.00627e+02 -2.27680e+01 1.89293e-04 DD step 17499 load imb.: force 5.8% Step Time Lambda 17500 350.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.17065e+03 1.22589e+04 4.27407e+01 7.27498e+01 -9.10316e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46967e+04 -1.52828e+04 -1.25466e+05 3.11045e+04 -9.43616e+04 Temperature Pressure (bar) Constr. rmsd 2.97529e+02 3.33256e+01 2.03018e-04 DD step 17999 load imb.: force 6.2% Step Time Lambda 18000 360.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02076e+03 1.23045e+04 2.44939e+01 6.76637e+01 -9.06252e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51091e+04 -1.51098e+04 -1.25427e+05 3.11998e+04 -9.42269e+04 Temperature Pressure (bar) Constr. rmsd 2.98442e+02 7.34385e+01 1.81480e-04 DD step 18499 load imb.: force 5.7% Step Time Lambda 18500 370.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.85044e+03 1.23039e+04 2.56107e+01 5.02296e+01 -9.10936e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47606e+04 -1.52600e+04 -1.25884e+05 3.12697e+04 -9.46142e+04 Temperature Pressure (bar) Constr. rmsd 2.99110e+02 5.83722e+00 2.00252e-04 DD step 18999 load imb.: force 6.6% Step Time Lambda 19000 380.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08934e+03 1.22870e+04 3.65198e+01 7.17939e+01 -9.03742e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52704e+04 -1.53214e+04 -1.25481e+05 3.12581e+04 -9.42232e+04 Temperature Pressure (bar) Constr. rmsd 2.98999e+02 -4.90348e+01 1.92824e-04 DD step 19499 load imb.: force 4.5% Step Time Lambda 19500 390.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95981e+03 1.22258e+04 4.66523e+01 5.43240e+01 -9.07560e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46931e+04 -1.53664e+04 -1.25529e+05 3.15365e+04 -9.39924e+04 Temperature Pressure (bar) Constr. rmsd 3.01662e+02 -8.78654e+01 1.92238e-04 DD step 19999 load imb.: force 6.7% Step Time Lambda 20000 400.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02460e+03 1.22712e+04 3.02527e+01 6.08142e+01 -9.15075e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46974e+04 -1.52235e+04 -1.26042e+05 3.16400e+04 -9.44017e+04 Temperature Pressure (bar) Constr. rmsd 3.02652e+02 -1.00554e+02 1.94906e-04 DD step 20499 load imb.: force 5.0% Step Time Lambda 20500 410.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16022e+03 1.22287e+04 2.48268e+01 5.77176e+01 -9.12370e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48121e+04 -1.53755e+04 -1.25953e+05 3.16072e+04 -9.43460e+04 Temperature Pressure (bar) Constr. rmsd 3.02338e+02 -1.22262e+02 1.87479e-04 DD step 20999 load imb.: force 7.1% Step Time Lambda 21000 420.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.08896e+03 1.25838e+04 3.05518e+01 4.95479e+01 -9.12478e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51432e+04 -1.54686e+04 -1.26107e+05 3.15832e+04 -9.45235e+04 Temperature Pressure (bar) Constr. rmsd 3.02109e+02 -8.64095e+01 2.09988e-04 DD step 21499 load imb.: force 4.1% Step Time Lambda 21500 430.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04886e+03 1.21548e+04 1.81943e+01 6.23165e+01 -9.09862e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49141e+04 -1.52098e+04 -1.25826e+05 3.11941e+04 -9.46319e+04 Temperature Pressure (bar) Constr. rmsd 2.98387e+02 1.51544e+02 2.08746e-04 DD step 21999 load imb.: force 5.5% Step Time Lambda 22000 440.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11290e+03 1.21268e+04 4.15329e+01 7.36432e+01 -9.05258e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49194e+04 -1.53512e+04 -1.25442e+05 3.11912e+04 -9.42504e+04 Temperature Pressure (bar) Constr. rmsd 2.98359e+02 -1.21666e+01 2.00656e-04 DD step 22499 load imb.: force 5.7% Step Time Lambda 22500 450.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96638e+03 1.22914e+04 2.15030e+01 7.14601e+01 -9.07567e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52412e+04 -1.53977e+04 -1.26045e+05 3.16189e+04 -9.44260e+04 Temperature Pressure (bar) Constr. rmsd 3.02450e+02 4.75502e+01 1.97523e-04 DD step 22999 load imb.: force 3.8% Step Time Lambda 23000 460.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.24837e+03 1.22384e+04 3.47961e+01 6.35547e+01 -9.11668e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48788e+04 -1.52908e+04 -1.25751e+05 3.12526e+04 -9.44986e+04 Temperature Pressure (bar) Constr. rmsd 2.98947e+02 -1.71044e+01 1.97471e-04 DD step 23499 load imb.: force 5.5% Step Time Lambda 23500 470.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.15173e+03 1.20757e+04 4.10055e+01 5.05293e+01 -9.11430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48631e+04 -1.53837e+04 -1.26071e+05 3.15779e+04 -9.44930e+04 Temperature Pressure (bar) Constr. rmsd 3.02058e+02 5.59926e+01 1.96157e-04 DD step 23999 load imb.: force 7.6% Step Time Lambda 24000 480.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03424e+03 1.21132e+04 2.61324e+01 6.34844e+01 -9.09691e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47326e+04 -1.52037e+04 -1.25668e+05 3.12720e+04 -9.43963e+04 Temperature Pressure (bar) Constr. rmsd 2.99132e+02 -5.03059e+01 2.00682e-04 DD step 24499 load imb.: force 5.4% Step Time Lambda 24500 490.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03160e+03 1.23344e+04 3.39261e+01 4.89796e+01 -9.15595e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48574e+04 -1.51915e+04 -1.26159e+05 3.15629e+04 -9.45966e+04 Temperature Pressure (bar) Constr. rmsd 3.01914e+02 -5.49878e+01 1.98862e-04 DD step 24999 load imb.: force 6.9% Step Time Lambda 25000 500.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10513e+03 1.23209e+04 2.98742e+01 5.09630e+01 -9.10870e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49263e+04 -1.53924e+04 -1.25899e+05 3.15385e+04 -9.43603e+04 Temperature Pressure (bar) Constr. rmsd 3.01681e+02 -4.36052e+01 2.04618e-04 DD step 25499 load imb.: force 5.9% Step Time Lambda 25500 510.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12155e+03 1.21955e+04 2.52385e+01 6.94524e+01 -9.11603e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47639e+04 -1.52466e+04 -1.25759e+05 3.12598e+04 -9.44993e+04 Temperature Pressure (bar) Constr. rmsd 2.99015e+02 7.20679e+01 1.91398e-04 DD step 25999 load imb.: force 5.3% Step Time Lambda 26000 520.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.14979e+03 1.21778e+04 3.13638e+01 6.09799e+01 -9.11476e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49660e+04 -1.53035e+04 -1.25997e+05 3.15111e+04 -9.44860e+04 Temperature Pressure (bar) Constr. rmsd 3.01419e+02 7.40251e+01 1.97245e-04 DD step 26499 load imb.: force 4.8% Step Time Lambda 26500 530.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.01807e+03 1.23955e+04 2.92260e+01 6.32591e+01 -9.16132e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47950e+04 -1.54404e+04 -1.26343e+05 3.17884e+04 -9.45542e+04 Temperature Pressure (bar) Constr. rmsd 3.04071e+02 1.37231e+01 2.00442e-04 DD step 26999 load imb.: force 5.6% Step Time Lambda 27000 540.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99056e+03 1.23470e+04 1.26052e+01 6.04834e+01 -9.05735e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51818e+04 -1.53674e+04 -1.25712e+05 3.14605e+04 -9.42515e+04 Temperature Pressure (bar) Constr. rmsd 3.00935e+02 -6.30998e+01 1.89968e-04 DD step 27499 load imb.: force 6.3% Step Time Lambda 27500 550.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94414e+03 1.24542e+04 2.79162e+01 8.40415e+01 -9.05938e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49410e+04 -1.52448e+04 -1.25269e+05 3.10137e+04 -9.42556e+04 Temperature Pressure (bar) Constr. rmsd 2.96661e+02 -5.86764e-01 1.92020e-04 DD step 27999 load imb.: force 7.6% Step Time Lambda 28000 560.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.86410e+03 1.22574e+04 4.01693e+01 7.44525e+01 -9.06848e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52694e+04 -1.51706e+04 -1.25889e+05 3.16382e+04 -9.42505e+04 Temperature Pressure (bar) Constr. rmsd 3.02635e+02 5.91965e+01 2.12923e-04 DD step 28499 load imb.: force 5.7% Step Time Lambda 28500 570.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20305e+03 1.21363e+04 2.14716e+01 7.27297e+01 -9.18200e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46703e+04 -1.51411e+04 -1.26198e+05 3.16190e+04 -9.45788e+04 Temperature Pressure (bar) Constr. rmsd 3.02451e+02 -1.18473e+01 2.08000e-04 DD step 28999 load imb.: force 5.0% Step Time Lambda 29000 580.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.88574e+03 1.19123e+04 3.20194e+01 5.96213e+01 -9.08468e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47592e+04 -1.50392e+04 -1.25755e+05 3.12999e+04 -9.44556e+04 Temperature Pressure (bar) Constr. rmsd 2.99399e+02 9.01082e+01 2.01363e-04 DD step 29499 load imb.: force 6.1% Step Time Lambda 29500 590.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.21914e+03 1.21280e+04 1.83998e+01 6.08666e+01 -9.11053e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47061e+04 -1.53633e+04 -1.25748e+05 3.14657e+04 -9.42825e+04 Temperature Pressure (bar) Constr. rmsd 3.00985e+02 -4.20313e+01 1.86228e-04 DD step 29999 load imb.: force 5.0% Step Time Lambda 30000 600.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.10352e+03 1.25677e+04 2.02109e+01 5.98521e+01 -9.07332e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52806e+04 -1.55124e+04 -1.25775e+05 3.12954e+04 -9.44795e+04 Temperature Pressure (bar) Constr. rmsd 2.99356e+02 -3.42943e+01 1.94551e-04 DD step 30499 load imb.: force 6.9% Step Time Lambda 30500 610.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97780e+03 1.22023e+04 3.10746e+01 6.80860e+01 -9.14573e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46132e+04 -1.51660e+04 -1.25957e+05 3.13786e+04 -9.45786e+04 Temperature Pressure (bar) Constr. rmsd 3.00151e+02 8.56552e+01 2.02711e-04 DD step 30999 load imb.: force 6.0% Step Time Lambda 31000 620.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11743e+03 1.21728e+04 3.29240e+01 6.79645e+01 -9.06657e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51685e+04 -1.52848e+04 -1.25728e+05 3.14910e+04 -9.42369e+04 Temperature Pressure (bar) Constr. rmsd 3.01227e+02 6.77433e+01 1.94360e-04 DD step 31499 load imb.: force 6.2% Step Time Lambda 31500 630.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.91614e+03 1.21004e+04 2.19397e+01 6.25276e+01 -9.08996e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46854e+04 -1.51248e+04 -1.25609e+05 3.11405e+04 -9.44683e+04 Temperature Pressure (bar) Constr. rmsd 2.97874e+02 3.29144e+00 2.00338e-04 DD step 31999 load imb.: force 5.4% Step Time Lambda 32000 640.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.95779e+03 1.21659e+04 2.65329e+01 5.73572e+01 -9.11548e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47649e+04 -1.52403e+04 -1.25952e+05 3.12615e+04 -9.46909e+04 Temperature Pressure (bar) Constr. rmsd 2.99031e+02 4.48281e+00 1.88371e-04 DD step 32499 load imb.: force 4.0% Step Time Lambda 32500 650.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.81310e+03 1.21806e+04 2.21445e+01 8.43147e+01 -9.07732e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47020e+04 -1.51959e+04 -1.25571e+05 3.12912e+04 -9.42796e+04 Temperature Pressure (bar) Constr. rmsd 2.99316e+02 4.67697e+01 2.02939e-04 DD step 32999 load imb.: force 5.8% Step Time Lambda 33000 660.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.96770e+03 1.24079e+04 3.47429e+01 7.20992e+01 -9.05885e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53956e+04 -1.53677e+04 -1.25869e+05 3.17317e+04 -9.41377e+04 Temperature Pressure (bar) Constr. rmsd 3.03530e+02 -3.98831e+01 1.97745e-04 DD step 33499 load imb.: force 4.7% Step Time Lambda 33500 670.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07549e+03 1.23230e+04 3.44910e+01 6.36456e+01 -9.09658e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52472e+04 -1.53674e+04 -1.26084e+05 3.15953e+04 -9.44885e+04 Temperature Pressure (bar) Constr. rmsd 3.02224e+02 9.02813e+01 1.94907e-04 DD step 33999 load imb.: force 4.8% Step Time Lambda 34000 680.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.06877e+03 1.23099e+04 3.48158e+01 6.82813e+01 -9.08048e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48597e+04 -1.53591e+04 -1.25542e+05 3.12410e+04 -9.43008e+04 Temperature Pressure (bar) Constr. rmsd 2.98836e+02 5.54110e+01 1.98411e-04 DD step 34499 load imb.: force 7.0% Step Time Lambda 34500 690.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00925e+03 1.23535e+04 3.88901e+01 6.26220e+01 -9.13634e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49615e+04 -1.52895e+04 -1.26150e+05 3.15399e+04 -9.46103e+04 Temperature Pressure (bar) Constr. rmsd 3.01695e+02 -1.99846e+01 2.05515e-04 DD step 34999 load imb.: force 5.1% Step Time Lambda 35000 700.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.23503e+03 1.20049e+04 3.24189e+01 5.42044e+01 -9.15225e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45453e+04 -1.52499e+04 -1.25991e+05 3.12100e+04 -9.47811e+04 Temperature Pressure (bar) Constr. rmsd 2.98539e+02 -1.28813e+01 1.91305e-04 DD step 35499 load imb.: force 5.8% Step Time Lambda 35500 710.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.26375e+03 1.20464e+04 2.41031e+01 6.02025e+01 -9.07781e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49925e+04 -1.53247e+04 -1.25701e+05 3.14151e+04 -9.42858e+04 Temperature Pressure (bar) Constr. rmsd 3.00500e+02 1.76697e+01 2.02430e-04 DD step 35999 load imb.: force 5.2% Step Time Lambda 36000 720.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16113e+03 1.21788e+04 3.02204e+01 8.20616e+01 -9.15090e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50118e+04 -1.52723e+04 -1.26341e+05 3.15055e+04 -9.48353e+04 Temperature Pressure (bar) Constr. rmsd 3.01366e+02 -2.57749e+01 2.19487e-04 DD step 36499 load imb.: force 4.8% Step Time Lambda 36500 730.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16775e+03 1.21461e+04 2.97638e+01 5.90291e+01 -9.08771e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48192e+04 -1.52763e+04 -1.25570e+05 3.13335e+04 -9.42366e+04 Temperature Pressure (bar) Constr. rmsd 2.99720e+02 8.00887e+01 1.90403e-04 DD step 36999 load imb.: force 4.4% Step Time Lambda 37000 740.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.20116e+03 1.22789e+04 3.21224e+01 7.26922e+01 -9.13213e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49274e+04 -1.52225e+04 -1.25886e+05 3.14048e+04 -9.44816e+04 Temperature Pressure (bar) Constr. rmsd 3.00402e+02 -5.84607e+01 1.98244e-04 DD step 37499 load imb.: force 4.6% Step Time Lambda 37500 750.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.07362e+03 1.21487e+04 4.99433e+01 6.15448e+01 -9.10063e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47231e+04 -1.52709e+04 -1.25666e+05 3.11692e+04 -9.44972e+04 Temperature Pressure (bar) Constr. rmsd 2.98149e+02 -7.37980e+01 1.95789e-04 DD step 37999 load imb.: force 3.7% Step Time Lambda 38000 760.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.16471e+03 1.23039e+04 3.75399e+01 8.22204e+01 -9.11189e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50238e+04 -1.54946e+04 -1.26049e+05 3.14386e+04 -9.46103e+04 Temperature Pressure (bar) Constr. rmsd 3.00725e+02 1.12973e+02 2.05041e-04 DD step 38499 load imb.: force 4.0% Step Time Lambda 38500 770.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02021e+03 1.21622e+04 2.70347e+01 7.09657e+01 -9.14542e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47865e+04 -1.52276e+04 -1.26188e+05 3.12663e+04 -9.49216e+04 Temperature Pressure (bar) Constr. rmsd 2.99077e+02 -2.78138e+01 1.95297e-04 DD step 38999 load imb.: force 5.2% Step Time Lambda 39000 780.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12278e+03 1.21669e+04 4.25273e+01 6.99073e+01 -9.12470e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.54332e+04 -1.52989e+04 -1.26577e+05 3.17939e+04 -9.47831e+04 Temperature Pressure (bar) Constr. rmsd 3.04124e+02 -1.61977e+01 1.88501e-04 DD step 39499 load imb.: force 6.3% Step Time Lambda 39500 790.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02960e+03 1.22770e+04 3.09058e+01 6.00731e+01 -9.12314e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46468e+04 -1.54066e+04 -1.25887e+05 3.12593e+04 -9.46278e+04 Temperature Pressure (bar) Constr. rmsd 2.99011e+02 -3.32305e+01 1.95777e-04 DD step 39999 load imb.: force 5.3% Step Time Lambda 40000 800.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.02467e+03 1.22869e+04 2.61542e+01 6.18489e+01 -9.10097e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48788e+04 -1.52455e+04 -1.25734e+05 3.12326e+04 -9.45019e+04 Temperature Pressure (bar) Constr. rmsd 2.98755e+02 1.77843e+01 2.01103e-04 DD step 40499 load imb.: force 5.5% Step Time Lambda 40500 810.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.00050e+03 1.21562e+04 4.02594e+01 4.29766e+01 -9.08770e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.50518e+04 -1.52289e+04 -1.25918e+05 3.11658e+04 -9.47519e+04 Temperature Pressure (bar) Constr. rmsd 2.98116e+02 -6.25704e+01 1.96380e-04 DD step 40999 load imb.: force 4.7% Step Time Lambda 41000 820.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.97021e+03 1.23611e+04 3.18209e+01 5.21420e+01 -9.08365e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47676e+04 -1.52731e+04 -1.25462e+05 3.09884e+04 -9.44737e+04 Temperature Pressure (bar) Constr. rmsd 2.96419e+02 4.49441e+01 2.23381e-04 DD step 41499 load imb.: force 5.1% Step Time Lambda 41500 830.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11362e+03 1.20416e+04 3.48896e+01 5.41604e+01 -9.12360e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47192e+04 -1.51326e+04 -1.25843e+05 3.12209e+04 -9.46225e+04 Temperature Pressure (bar) Constr. rmsd 2.98643e+02 1.15670e+02 2.06597e-04 DD step 41999 load imb.: force 4.4% Step Time Lambda 42000 840.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98434e+03 1.23149e+04 2.87298e+01 6.96294e+01 -9.11361e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.42713e+04 -1.53510e+04 -1.25361e+05 3.11222e+04 -9.42386e+04 Temperature Pressure (bar) Constr. rmsd 2.97699e+02 -2.82303e+01 1.89885e-04 DD step 42499 load imb.: force 7.3% Step Time Lambda 42500 850.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.92497e+03 1.22460e+04 2.96355e+01 5.94264e+01 -9.09809e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48176e+04 -1.53495e+04 -1.25888e+05 3.14802e+04 -9.44078e+04 Temperature Pressure (bar) Constr. rmsd 3.01123e+02 5.12959e+01 1.93317e-04 DD step 42999 load imb.: force 5.8% Step Time Lambda 43000 860.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.03612e+03 1.22851e+04 3.99075e+01 7.23602e+01 -9.13429e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53031e+04 -1.52067e+04 -1.26419e+05 3.17847e+04 -9.46344e+04 Temperature Pressure (bar) Constr. rmsd 3.04036e+02 1.49918e+00 2.03258e-04 DD step 43499 load imb.: force 4.9% Step Time Lambda 43500 870.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05684e+03 1.23836e+04 2.41749e+01 5.74198e+01 -9.10865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52587e+04 -1.52855e+04 -1.26109e+05 3.16044e+04 -9.45043e+04 Temperature Pressure (bar) Constr. rmsd 3.02311e+02 -3.10938e+01 2.00633e-04 DD step 43999 load imb.: force 5.7% Step Time Lambda 44000 880.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04247e+03 1.22660e+04 2.53178e+01 5.12527e+01 -9.09506e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53144e+04 -1.53573e+04 -1.26237e+05 3.15243e+04 -9.47130e+04 Temperature Pressure (bar) Constr. rmsd 3.01545e+02 -2.58809e+01 1.91498e-04 DD step 44499 load imb.: force 6.2% Step Time Lambda 44500 890.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.99632e+03 1.23228e+04 3.27160e+01 6.22370e+01 -9.09137e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46665e+04 -1.52616e+04 -1.25428e+05 3.11450e+04 -9.42827e+04 Temperature Pressure (bar) Constr. rmsd 2.97917e+02 3.44044e+01 1.96729e-04 DD step 44999 load imb.: force 4.6% Step Time Lambda 45000 900.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.94056e+03 1.23797e+04 3.98142e+01 5.97745e+01 -9.09129e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.48689e+04 -1.53094e+04 -1.25671e+05 3.13477e+04 -9.43237e+04 Temperature Pressure (bar) Constr. rmsd 2.99856e+02 -6.47002e+01 1.86371e-04 DD step 45499 load imb.: force 6.4% Step Time Lambda 45500 910.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.98011e+03 1.21214e+04 3.07284e+01 6.56108e+01 -9.14415e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41377e+04 -1.52919e+04 -1.25673e+05 3.13426e+04 -9.43306e+04 Temperature Pressure (bar) Constr. rmsd 2.99807e+02 -1.09017e+02 1.97659e-04 DD step 45999 load imb.: force 5.0% Step Time Lambda 46000 920.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04484e+03 1.21226e+04 2.29973e+01 5.92678e+01 -9.10865e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46909e+04 -1.53003e+04 -1.25828e+05 3.13781e+04 -9.44499e+04 Temperature Pressure (bar) Constr. rmsd 3.00147e+02 -5.58415e+01 1.97832e-04 DD step 46499 load imb.: force 6.1% Step Time Lambda 46500 930.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.11055e+03 1.20796e+04 3.66389e+01 5.91572e+01 -9.15182e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.45513e+04 -1.53020e+04 -1.26086e+05 3.14753e+04 -9.46102e+04 Temperature Pressure (bar) Constr. rmsd 3.01077e+02 -4.88750e+01 2.08216e-04 DD step 46999 load imb.: force 4.7% Step Time Lambda 47000 940.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.04224e+03 1.20595e+04 3.42634e+01 4.12818e+01 -9.17852e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41657e+04 -1.51892e+04 -1.25963e+05 3.11551e+04 -9.48076e+04 Temperature Pressure (bar) Constr. rmsd 2.98013e+02 -3.44306e-01 1.95435e-04 DD step 47499 load imb.: force 5.2% Step Time Lambda 47500 950.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.93333e+03 1.24756e+04 4.00377e+01 7.43685e+01 -9.17716e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.46201e+04 -1.52560e+04 -1.26124e+05 3.13391e+04 -9.47853e+04 Temperature Pressure (bar) Constr. rmsd 2.99774e+02 -6.16623e+01 2.07308e-04 DD step 47999 load imb.: force 4.0% Step Time Lambda 48000 960.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.89302e+03 1.22019e+04 2.75388e+01 3.05351e+01 -9.09851e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.51710e+04 -1.52211e+04 -1.26224e+05 3.16299e+04 -9.45943e+04 Temperature Pressure (bar) Constr. rmsd 3.02556e+02 7.14800e+01 1.96136e-04 DD step 48499 load imb.: force 6.3% Step Time Lambda 48500 970.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05742e+03 1.24021e+04 3.79210e+01 4.78337e+01 -9.11980e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.49554e+04 -1.52594e+04 -1.25868e+05 3.12193e+04 -9.46482e+04 Temperature Pressure (bar) Constr. rmsd 2.98628e+02 -1.54031e+00 1.86941e-04 DD step 48999 load imb.: force 6.2% Step Time Lambda 49000 980.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.31789e+03 1.25956e+04 3.10781e+01 5.13893e+01 -9.15916e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.52650e+04 -1.54399e+04 -1.26301e+05 3.16049e+04 -9.46958e+04 Temperature Pressure (bar) Constr. rmsd 3.02316e+02 -7.11167e+01 1.94717e-04 DD step 49499 load imb.: force 5.5% Step Time Lambda 49500 990.00000 0.00000 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 2.80121e+03 1.21854e+04 2.73239e+01 5.79772e+01 -9.10530e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.41053e+04 -1.50679e+04 -1.25154e+05 3.11177e+04 -9.40365e+04 Temperature Pressure (bar) Constr. rmsd 2.97656e+02 2.76028e+00 1.82080e-04 DD step 49999 load imb.: force 6.0% Step Time Lambda 50000 1000.00000 0.00000 Writing checkpoint, step 50000 at Fri Nov 28 17:39:10 2014 Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.12788e+03 1.23455e+04 2.52593e+01 7.72885e+01 -9.10975e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.53211e+04 -1.54090e+04 -1.26252e+05 3.13803e+04 -9.48712e+04 Temperature Pressure (bar) Constr. rmsd 3.00168e+02 1.28337e+00 1.96236e-04 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Statistics over 50001 steps using 501 frames Energies (kJ/mol) Bond G96Angle Proper Dih. Improper Dih. LJ (SR) 3.05898e+03 1.22501e+04 3.37452e+01 6.36934e+01 -9.09430e+04 Coulomb (SR) Coul. recip. Potential Kinetic En. Total Energy -3.47944e+04 -1.52439e+04 -1.25575e+05 3.13743e+04 -9.42006e+04 Temperature Pressure (bar) Constr. rmsd 3.00111e+02 1.73814e+00 0.00000e+00 Box-X Box-Y Box-Z 6.33184e+00 6.33184e+00 1.26531e+01 Total Virial (kJ/mol) 1.05217e+04 -5.33939e+01 -5.38338e+01 -5.33935e+01 1.04101e+04 6.30781e+01 -5.38334e+01 6.30779e+01 1.03715e+04 Pressure (bar) -3.01027e+00 3.49810e+00 3.34428e+00 3.49808e+00 5.11731e+00 -4.68440e+00 3.34426e+00 -4.68439e+00 3.10737e+00 Epot (kJ/mol) Coul-SR LJ-SR Protein-Protein -3.06839e+01 -7.60246e+02 Protein-POPC -5.98692e+01 -3.80952e+02 Protein-CHOL 0.00000e+00 -3.16499e+01 Protein-PW -4.47165e+02 -8.91186e+02 POPC-POPC -9.88750e+02 -1.60799e+04 POPC-CHOL 0.00000e+00 -9.32989e+03 POPC-PW -4.15935e+03 -8.58396e+03 CHOL-CHOL 0.00000e+00 -1.03381e+03 CHOL-PW 0.00000e+00 -5.95376e+02 PW-PW -2.91086e+04 -5.32560e+04 T-Protein T-POPC_CHOL T-PW 3.01279e+02 2.98412e+02 3.00483e+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] 5517.809848 5517.810 0.1 NB VdW [F] 468601.153372 468601.153 7.2 NB Elec. [V&F] 16083.420304 16083.420 0.2 NB Elec. [F] 1066093.875806 1066093.876 16.5 NB VdW & Elec. [V&F] 109.684963 109.685 0.0 NB VdW & Elec. [F] 7569.904252 7569.904 0.1 Calc Weights 1584.781695 57052.141 0.9 Spread Q Bspline 33808.676160 67617.352 1.0 Gather F Bspline 33808.676160 202852.057 3.1 3D-FFT 547922.958240 4383383.666 67.8 Solve PME 627.212544 40141.603 0.6 NS-Pairs 3356.983154 70496.646 1.1 Reset In Box 23.729745 71.189 0.0 CG-CoM 52.846130 158.538 0.0 Bonds 67.151343 3961.929 0.1 Angles 198.903978 33415.868 0.5 Propers 1.300026 297.706 0.0 Impropers 2.600052 540.811 0.0 Virial 54.635925 983.447 0.0 Stop-CM 5.303630 53.036 0.0 P-Coupling 528.260565 3169.563 0.0 Calc-Ekin 105.671130 2853.121 0.0 Lincs 310.084183 18605.051 0.3 Lincs-Mat 2204.478612 8817.914 0.1 Constraint-V 620.155906 4961.247 0.1 Constraint-Vir 31.012746 744.306 0.0 Virtual Site 2 0.330012 7.590 0.0 Virtual Site 3 2.530092 93.613 0.0 Virtual Site 3out 5.060184 440.236 0.0 ----------------------------------------------------------------------------- Total 6464694.481 100.0 ----------------------------------------------------------------------------- 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 12179.5 av. #atoms communicated per step for vsites: 3 x 17.9 av. #atoms communicated per step for LINCS: 2 x 88.1 Average load imbalance: 5.6 % Part of the total run time spent waiting due to load imbalance: 1.0 % R E A L C Y C L E A N D T I M E A C C O U N T I N G Computing: Nodes Th. Count Wall t (s) G-Cycles % ----------------------------------------------------------------------------- Domain decomp. 8 1 5001 3.257 64.975 1.7 DD comm. load 8 1 501 0.005 0.107 0.0 Vsite constr. 8 1 50001 0.440 8.770 0.2 Neighbor search 8 1 5001 9.875 197.029 5.2 Comm. coord. 8 1 50001 1.280 25.534 0.7 Force 8 1 50001 39.993 797.924 21.0 Wait + Comm. F 8 1 50001 1.029 20.527 0.5 PME mesh 8 1 50001 126.097 2515.857 66.2 Vsite spread 8 1 55002 0.405 8.072 0.2 Write traj. 8 1 11 0.019 0.378 0.0 Update 8 1 50001 1.250 24.946 0.7 Constraints 8 1 50001 5.862 116.965 3.1 Comm. energies 8 1 5001 0.134 2.666 0.1 Rest 8 0.961 19.168 0.5 ----------------------------------------------------------------------------- Total 8 190.605 3802.918 100.0 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- PME redist. X/F 8 1 100002 7.126 142.174 3.7 PME spread/gather 8 1 100002 16.474 328.679 8.6 PME 3D-FFT 8 1 100002 86.452 1724.871 45.4 PME 3D-FFT Comm. 8 1 200004 9.926 198.041 5.2 PME solve 8 1 50001 6.044 120.582 3.2 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 1522.130 190.605 798.6 (ns/day) (hour/ns) Performance: 453.302 0.053 Finished mdrun on node 0 Fri Nov 28 17:39:10 2014