Log file opened on Fri Dec 12 15:56:40 2014 Host: etna.ii.uib.no pid: 12933 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 (-: GROup of MAchos and Cynical Suckers :-) VERSION 4.6.6 (-: Contributions from Mark Abraham, Emile Apol, Rossen Apostolov, Herman J.C. Berendsen, Aldert van Buuren, Pär Bjelkmar, Rudi van Drunen, Anton Feenstra, Gerrit Groenhof, Christoph Junghans, Peter Kasson, Carsten Kutzner, Per Larsson, Pieter Meulenhoff, Teemu Murtola, Szilard Pall, Sander Pronk, Roland Schulz, Michael Shirts, Alfons Sijbers, Peter Tieleman, Berk Hess, David van der Spoel, and Erik Lindahl. Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2012,2013, The GROMACS development team at Uppsala University & The Royal Institute of Technology, Sweden. check out http://www.gromacs.org for more information. This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. :-) mdrun (-: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation J. Chem. Theory Comput. 4 (2008) pp. 435-447 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. Berendsen GROMACS: Fast, Flexible and Free J. Comp. Chem. 26 (2005) pp. 1701-1719 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = steep nsteps = 50000 init-step = 0 cutoff-scheme = Group ns_type = Grid nstlist = 1 ndelta = 2 nstcomm = 100 comm-mode = Linear nstlog = 1000 nstxout = 0 nstvout = 0 nstfout = 0 nstcalcenergy = 100 nstenergy = 1000 nstxtcout = 0 init-t = 0 delta-t = 0.001 xtcprec = 1000 fourierspacing = 0.12 nkx = 56 nky = 56 nkz = 100 pme-order = 4 ewald-rtol = 1e-05 ewald-geometry = 0 epsilon-surface = 0 optimize-fft = FALSE ePBC = xyz bPeriodicMols = FALSE bContinuation = FALSE bShakeSOR = FALSE etc = No bPrintNHChains = FALSE nsttcouple = -1 epc = No epctype = Isotropic nstpcouple = -1 tau-p = 1 ref-p (3x3): ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress (3x3): compress[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} refcoord-scaling = No posres-com (3): posres-com[0]= 0.00000e+00 posres-com[1]= 0.00000e+00 posres-com[2]= 0.00000e+00 posres-comB (3): posres-comB[0]= 0.00000e+00 posres-comB[1]= 0.00000e+00 posres-comB[2]= 0.00000e+00 verlet-buffer-drift = 0.005 rlist = 1.2 rlistlong = 1.2 nstcalclr = 0 rtpi = 0.05 coulombtype = PME coulomb-modifier = None rcoulomb-switch = 0 rcoulomb = 1.2 vdwtype = Cut-off vdw-modifier = None rvdw-switch = 0 rvdw = 1.2 epsilon-r = 1 epsilon-rf = inf tabext = 1 implicit-solvent = No gb-algorithm = Still gb-epsilon-solvent = 80 nstgbradii = 1 rgbradii = 1 gb-saltconc = 0 gb-obc-alpha = 1 gb-obc-beta = 0.8 gb-obc-gamma = 4.85 gb-dielectric-offset = 0.009 sa-algorithm = Ace-approximation sa-surface-tension = 2.05016 DispCorr = No bSimTemp = FALSE free-energy = no nwall = 0 wall-type = 9-3 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = no rotation = FALSE disre = No disre-weighting = Conservative disre-mixed = FALSE dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orires-fc = 0 orires-tau = 0 nstorireout = 100 dihre-fc = 0 em-stepsize = 0.01 em-tol = 1000 niter = 20 fc-stepsize = 0 nstcgsteep = 1000 nbfgscorr = 10 ConstAlg = Lincs shake-tol = 0.0001 lincs-order = 4 lincs-warnangle = 30 lincs-iter = 1 bd-fric = 0 ld-seed = 1993 cos-accel = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} adress = FALSE userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 122841 ref-t: 0 tau-t: 0 anneal: No ann-npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0 efield-x: n = 0 efield-xt: n = 0 efield-y: n = 0 efield-yt: n = 0 efield-z: n = 0 efield-zt: n = 0 bQMMM = FALSE QMconstraints = 0 QMMMscheme = 0 scalefactor = 1 qm-opts: ngQM = 0 Initializing Domain Decomposition on 8 nodes Dynamic load balancing: no Will sort the charge groups at every domain (re)decomposition Initial maximum inter charge-group distances: two-body bonded interactions: 0.418 nm, LJ-14, atoms 246 254 multi-body bonded interactions: 0.418 nm, Proper Dih., atoms 246 254 Minimum cell size due to bonded interactions: 0.460 nm Using 0 separate PME nodes, as there are too few total nodes for efficient splitting Optimizing the DD grid for 8 cells with a minimum initial size of 0.460 nm The maximum allowed number of cells is: X 14 Y 14 Z 25 Domain decomposition grid 8 x 1 x 1, 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: FALSE Will do PME sum in reciprocal space. ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen A smooth particle mesh Ewald method J. Chem. Phys. 103 (1995) pp. 8577-8592 -------- -------- --- Thank You --- -------- -------- Will do ordinary reciprocal space Ewald sum. Using a Gaussian width (1/beta) of 0.384195 nm for Ewald Cut-off's: NS: 1.2 Coulomb: 1.2 LJ: 1.2 System total charge: 0.000 Generated table with 1100 data points for Ewald. Tabscale = 500 points/nm Generated table with 1100 data points for LJ6. Tabscale = 500 points/nm Generated table with 1100 data points for LJ12. Tabscale = 500 points/nm Generated table with 1100 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 1100 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 1100 data points for 1-4 LJ12. Tabscale = 500 points/nm Potential shift: LJ r^-12: 0.000 r^-6 0.000, Ewald 0.000e+00 Initialized non-bonded Ewald correction tables, spacing: 7.23e-04 size: 3046 Removing pbc first time Pinning threads with an auto-selected logical core stride of 1 ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Linking all bonded interactions to atoms There are 102713 inter charge-group exclusions, will use an extra communication step for exclusion forces for PME The initial number of communication pulses is: X 2 The initial domain decomposition cell size is: X 0.81 nm The maximum allowed distance for charge groups involved in interactions is: non-bonded interactions 1.200 nm two-body bonded interactions (-rdd) 1.200 nm multi-body bonded interactions (-rdd) 0.811 nm Making 1D domain decomposition grid 8 x 1 x 1, home cell index 0 0 0 Initiating Steepest Descents Charge group distribution at step 0: 3625 3714 3635 3706 3750 3740 3674 3592 Grid: 5 x 12 x 21 cells Started Steepest Descents on node 0 Fri Dec 12 15:56:40 2014 Steepest Descents: Tolerance (Fmax) = 1.00000e+03 Number of steps = 50000 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.75962e+02 4.80977e+04 3.61312e+04 3.01432e+02 -1.24466e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 7.17624e+03 -5.81998e+04 2.78324e+04 -5.43222e+05 -1.80566e+04 Potential Pressure (bar) -4.99576e+05 -1.98013e+03 DD step 0 load imb.: force 8.1% Step Time Lambda 1 1.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 6.75666e+03 3.58150e+04 3.56601e+04 1.48181e+02 -1.88330e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.74491e+03 -5.85650e+04 2.57734e+04 -5.46406e+05 -1.83166e+04 Potential Pressure (bar) -5.12408e+05 -1.99367e+03 Step Time Lambda 2 2.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.84841e+03 3.67263e+04 3.56642e+04 1.47295e+02 -1.79389e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.48905e+03 -5.84444e+04 2.48639e+04 -5.48102e+05 -1.84290e+04 Potential Pressure (bar) -5.18254e+05 -2.00079e+03 Step Time Lambda 3 3.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.04639e+03 3.36665e+04 3.55610e+04 1.19397e+02 -2.08693e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.47247e+03 -5.85080e+04 2.42436e+04 -5.49215e+05 -1.85095e+04 Potential Pressure (bar) -5.23144e+05 -2.00357e+03 Step Time Lambda 4 4.00000 0.00000 Step Time Lambda 5 5.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.79073e+03 3.31889e+04 3.55336e+04 1.28150e+02 -1.90844e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.34848e+03 -5.84972e+04 2.38427e+04 -5.50154e+05 -1.85496e+04 Potential Pressure (bar) -5.26388e+05 -2.00780e+03 Step Time Lambda 6 6.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.97738e+03 3.15709e+04 3.54488e+04 1.08581e+02 -2.19627e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.28638e+03 -5.85524e+04 2.30064e+04 -5.51730e+05 -1.86542e+04 Potential Pressure (bar) -5.28560e+05 -2.01480e+03 Step Time Lambda 7 7.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.67683e+03 3.14784e+04 3.54384e+04 1.25146e+02 -1.94110e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.15757e+03 -5.85157e+04 2.26942e+04 -5.52692e+05 -1.86833e+04 Potential Pressure (bar) -5.31340e+05 -2.01899e+03 Step Time Lambda 8 8.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 5.26684e+03 3.04004e+04 3.53739e+04 1.02534e+02 -2.23103e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.17271e+03 -5.85744e+04 2.21229e+04 -5.53680e+05 -1.87548e+04 Potential Pressure (bar) -5.31592e+05 -2.02340e+03 Step Time Lambda 9 9.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 4.55693e+03 3.07103e+04 3.53758e+04 1.27482e+02 -1.96222e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.02437e+03 -5.85201e+04 2.18810e+04 -5.54682e+05 -1.87752e+04 Potential Pressure (bar) -5.33320e+05 -2.02768e+03 Step Time Lambda 10 10.00000 0.00000 Step Time Lambda 11 11.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67945e+03 2.96383e+04 3.53409e+04 1.09322e+02 -2.12729e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 6.05615e+03 -5.85549e+04 2.16236e+04 -5.55035e+05 -1.88056e+04 Potential Pressure (bar) -5.37969e+05 -2.02926e+03 Step Time Lambda 12 12.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 5.84153e+03 2.94248e+04 3.52688e+04 1.28037e+02 -2.11883e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.84218e+03 -5.85380e+04 2.06014e+04 -5.57999e+05 -1.89161e+04 Potential Pressure (bar) -5.38368e+05 -2.04206e+03 Step Time Lambda 13 13.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.48198e+03 2.82051e+04 3.52273e+04 1.02483e+02 -2.20999e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.90776e+03 -5.85821e+04 2.03502e+04 -5.58273e+05 -1.89438e+04 Potential Pressure (bar) -5.43546e+05 -2.04144e+03 Step Time Lambda 14 14.00000 0.00000 Step Time Lambda 15 15.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.21894e+03 2.83573e+04 3.52222e+04 1.14706e+02 -2.18641e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.83262e+03 -5.85561e+04 2.01859e+04 -5.58991e+05 -1.89588e+04 Potential Pressure (bar) -5.44596e+05 -2.04445e+03 Step Time Lambda 16 16.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.29810e+03 2.78257e+04 3.51818e+04 9.94394e+01 -2.23382e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.86664e+03 -5.85906e+04 1.98950e+04 -5.59558e+05 -1.89893e+04 Potential Pressure (bar) -5.44994e+05 -2.04694e+03 Step Time Lambda 17 17.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.07651e+03 2.81812e+04 3.51844e+04 1.17181e+02 -2.20961e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.77317e+03 -5.85526e+04 1.97777e+04 -5.60286e+05 -1.89987e+04 Potential Pressure (bar) -5.45750e+05 -2.04996e+03 Step Time Lambda 18 18.00000 0.00000 Step Time Lambda 19 19.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.65262e+03 2.76016e+04 3.51605e+04 1.05077e+02 -2.23382e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.80397e+03 -5.85749e+04 1.96306e+04 -5.60511e+05 -1.90139e+04 Potential Pressure (bar) -5.48168e+05 -2.05096e+03 Step Time Lambda 20 20.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.68464e+03 2.76984e+04 3.51060e+04 1.18195e+02 -2.26674e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.68213e+03 -5.85527e+04 1.90427e+04 -5.62723e+05 -1.90704e+04 Potential Pressure (bar) -5.49037e+05 -2.06028e+03 Step Time Lambda 21 21.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.05938e+03 2.69861e+04 3.50765e+04 1.01310e+02 -2.28173e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.73145e+03 -5.85824e+04 1.88873e+04 -5.62915e+05 -1.90862e+04 Potential Pressure (bar) -5.51764e+05 -2.06114e+03 Step Time Lambda 22 22.00000 0.00000 Step Time Lambda 23 23.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.92854e+03 2.71386e+04 3.50709e+04 1.09973e+02 -2.28658e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.68176e+03 -5.85631e+04 1.87933e+04 -5.63467e+05 -1.90938e+04 Potential Pressure (bar) -5.52423e+05 -2.06341e+03 Step Time Lambda 24 24.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.45253e+03 2.67955e+04 3.50414e+04 9.93622e+01 -2.29952e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.70955e+03 -5.85845e+04 1.86180e+04 -5.63875e+05 -1.91110e+04 Potential Pressure (bar) -5.52877e+05 -2.06516e+03 Step Time Lambda 25 25.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.37354e+03 2.70773e+04 3.50407e+04 1.11848e+02 -2.30398e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.64609e+03 -5.85573e+04 1.85513e+04 -5.64443e+05 -1.91155e+04 Potential Pressure (bar) -5.53338e+05 -2.06749e+03 Step Time Lambda 26 26.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.22587e+03 2.66526e+04 3.50069e+04 9.68323e+01 -2.31614e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.69400e+03 -5.85877e+04 1.83747e+04 -5.64773e+05 -1.91330e+04 Potential Pressure (bar) -5.53466e+05 -2.06891e+03 Step Time Lambda 27 27.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.29512e+03 2.71239e+04 3.50132e+04 1.14782e+02 -2.32008e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.61037e+03 -5.85495e+04 1.83424e+04 -5.65369e+05 -1.91340e+04 Potential Pressure (bar) -5.53576e+05 -2.07133e+03 Step Time Lambda 28 28.00000 0.00000 Step Time Lambda 29 29.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67130e+03 2.65729e+04 3.49921e+04 1.02778e+02 -2.32579e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.64664e+03 -5.85696e+04 1.82410e+04 -5.65492e+05 -1.91442e+04 Potential Pressure (bar) -5.56003e+05 -2.07186e+03 Step Time Lambda 30 30.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 3.85618e+03 2.68845e+04 3.49339e+04 1.16271e+02 -2.36202e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.54679e+03 -5.85407e+04 1.78358e+04 -5.67642e+05 -1.91805e+04 Potential Pressure (bar) -5.56213e+05 -2.07814e+03 Step Time Lambda 31 31.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.04439e+03 2.61952e+04 3.49073e+04 9.96096e+01 -2.36588e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.59993e+03 -5.85674e+04 1.77207e+04 -5.67737e+05 -1.91926e+04 Potential Pressure (bar) -5.58953e+05 -2.07854e+03 Step Time Lambda 32 32.00000 0.00000 Step Time Lambda 33 33.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.02081e+03 2.63978e+04 3.49035e+04 1.08159e+02 -2.37187e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.55663e+03 -5.85482e+04 1.76827e+04 -5.68192e+05 -1.91948e+04 Potential Pressure (bar) -5.59289e+05 -2.08203e+03 Step Time Lambda 34 34.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.43784e+03 2.60985e+04 3.48781e+04 9.77702e+01 -2.37749e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.59083e+03 -5.85671e+04 1.75703e+04 -5.68450e+05 -1.92063e+04 Potential Pressure (bar) -5.59574e+05 -2.08163e+03 Step Time Lambda 35 35.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 2.46111e+03 2.64213e+04 3.48793e+04 1.10048e+02 -2.38326e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.53344e+03 -5.85408e+04 1.75571e+04 -5.68919e+05 -1.92057e+04 Potential Pressure (bar) -5.59726e+05 -2.08353e+03 Step Time Lambda 36 36.00000 0.00000 Step Time Lambda 37 37.00000 0.00000 Energies (kJ/mol) Bond U-B Proper Dih. Improper Dih. CMAP Dih. 1.67845e+03 2.60878e+04 3.48637e+04 1.02013e+02 -2.38587e+01 LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. 5.55913e+03 -5.85538e+04 1.74909e+04 -5.69023e+05 -1.92127e+04 Potential Pressure (bar) -5.61031e+05 -2.08395e+03 Steepest Descents converged to Fmax < 1000 in 38 steps Potential Energy = -5.6103106e+05 Maximum force = 9.4065997e+02 on atom 3438 Norm of force = 8.1058983e+01 M E G A - F L O P S A C C O U N T I N G NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table W3=SPC/TIP3p W4=TIP4p (single or pairs) V&F=Potential and force V=Potential only F=Force only Computing: M-Number M-Flops % Flops ----------------------------------------------------------------------------- NB VdW [V&F] 246.995548 246.996 0.3 NB VdW & Elec. [V&F] 73397.610584 73397.611 79.1 1,4 nonbonded interactions 1.893122 170.381 0.2 Calc Weights 5.980440 215.296 0.2 Spread Q Bspline 127.582720 255.165 0.3 Gather F Bspline 127.582720 765.496 0.8 3D-FFT 435.167336 3481.339 3.8 Solve PME 0.119168 7.627 0.0 NS-Pairs 636.797554 13372.749 14.4 Reset In Box 1.118568 3.356 0.0 CG-CoM 2.465620 7.397 0.0 Bonds 0.682442 40.264 0.0 Propers 2.270006 519.831 0.6 Impropers 0.009538 1.984 0.0 Virial 2.007160 36.129 0.0 Settle 0.874912 282.597 0.3 (null) 0.000646 0.000 0.0 ----------------------------------------------------------------------------- Total 92804.216 100.0 ----------------------------------------------------------------------------- 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 77571.1 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 46 0.172 6.685 2.1 DD comm. load 8 1 1 0.000 0.002 0.0 Neighbor search 8 1 38 1.697 66.102 21.1 Comm. coord. 8 1 38 0.076 2.950 0.9 Force 8 1 38 1.460 56.893 18.2 Wait + Comm. F 8 1 38 0.035 1.368 0.4 PME mesh 8 1 38 0.527 20.524 6.5 Constraints 8 1 75 0.007 0.279 0.1 Comm. energies 8 1 38 0.017 0.674 0.2 Rest 8 4.054 157.956 50.4 ----------------------------------------------------------------------------- Total 8 8.045 313.432 100.0 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- PME redist. X/F 8 1 76 0.399 15.539 5.0 PME spread/gather 8 1 76 0.047 1.832 0.6 PME 3D-FFT 8 1 76 0.035 1.380 0.4 PME 3D-FFT Comm. 8 1 76 0.036 1.403 0.4 PME solve 8 1 38 0.009 0.367 0.1 ----------------------------------------------------------------------------- Core t (s) Wall t (s) (%) Time: 31.930 8.045 396.9 (steps/hour) Performance: 17003.8 Finished mdrun on node 0 Fri Dec 12 15:56:48 2014