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Output with Switch - Igor Leontyev, 07/24/2014 12:31 AM

 
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Log file opened on Wed Jul 23 15:07:52 2014
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Host: compute-0-1.local  pid: 13289  rank ID: 0  number of ranks:  1
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GROMACS:    gmx mdrun, VERSION 5.0 (double precision)
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GROMACS is written by:
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Emile Apol         Rossen Apostolov   Herman J.C. Berendsen Par Bjelkmar       
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Aldert van Buuren  Rudi van Drunen    Anton Feenstra     Sebastian Fritsch  
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Gerrit Groenhof    Christoph Junghans Peter Kasson       Carsten Kutzner    
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Per Larsson        Justin A. Lemkul   Magnus Lundborg    Pieter Meulenhoff  
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Erik Marklund      Teemu Murtola      Szilard Pall       Sander Pronk       
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Roland Schulz      Alexey Shvetsov    Michael Shirts     Alfons Sijbers     
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Peter Tieleman     Christian Wennberg Maarten Wolf       
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and the project leaders:
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Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel
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Copyright (c) 1991-2000, University of Groningen, The Netherlands.
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Copyright (c) 2001-2014, The GROMACS development team at
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Uppsala University, Stockholm University and
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the Royal Institute of Technology, Sweden.
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check out http://www.gromacs.org for more information.
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GROMACS is free software; you can redistribute it and/or modify it
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under the terms of the GNU Lesser General Public License
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as published by the Free Software Foundation; either version 2.1
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of the License, or (at your option) any later version.
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GROMACS:      gmx mdrun, VERSION 5.0 (double precision)
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Executable:   /home/leontyev/programs/bin/gromacs/gromacs-5.0/bin/gmx_d
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Library dir:  /home/leontyev/programs/bin/gromacs/gromacs-5.0/share/gromacs/top
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Command line:
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  mdrun_d -nt 1 -s Methylacetamide.tpr -o Methylacetamide.trr -x Methylacetamide.xtc -c Methylacetamide_fin.gro -g Methylacetamide.log
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Gromacs version:    VERSION 5.0
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Precision:          double
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Memory model:       64 bit
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MPI library:        thread_mpi
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OpenMP support:     enabled
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GPU support:        disabled
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invsqrt routine:    gmx_software_invsqrt(x)
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SIMD instructions:  AVX_256
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FFT library:        fftw-3.3.4-sse2-avx
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RDTSCP usage:       enabled
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C++11 compilation:  enabled
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TNG support:        enabled
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Tracing support:    disabled
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Built on:           Fri Jul 18 22:55:04 PDT 2014
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Built by:           leontyev@cluster01.interxinc.com [CMAKE]
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Build OS/arch:      Linux 2.6.32-431.el6.x86_64 x86_64
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Build CPU vendor:   GenuineIntel
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Build CPU brand:    Intel(R) Xeon(R) CPU E5-1620 0 @ 3.60GHz
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Build CPU family:   6   Model: 45   Stepping: 7
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Build CPU features: aes apic avx clfsh cmov cx8 cx16 htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
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C compiler:         /export/apps/gcc/4.8.2/bin/gcc-gcc-4.8 GNU 4.8.2
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C compiler flags:    -mavx   -Wno-maybe-uninitialized -Wextra -Wno-missing-field-initializers -Wno-sign-compare -Wpointer-arith -Wall -Wno-unused -Wunused-value -Wunused-parameter  -static-libgcc -static-libstdc++  -fomit-frame-pointer -funroll-all-loops -fexcess-precision=fast  -Wno-array-bounds  -O3 -DNDEBUG
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C++ compiler:       /export/apps/gcc/4.8.2/bin/g++-gcc-4.8 GNU 4.8.2
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C++ compiler flags:  -mavx   -std=c++0x -Wextra -Wno-missing-field-initializers -Wpointer-arith -Wall -Wno-unused-function   -fomit-frame-pointer -funroll-all-loops -fexcess-precision=fast  -Wno-array-bounds  -O3 -DNDEBUG
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Boost version:      1.55.0 (internal)
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
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GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
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molecular simulation
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J. Chem. Theory Comput. 4 (2008) pp. 435-447
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-------- -------- --- Thank You --- -------- --------
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
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Berendsen
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GROMACS: Fast, Flexible and Free
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J. Comp. Chem. 26 (2005) pp. 1701-1719
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-------- -------- --- Thank You --- -------- --------
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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E. Lindahl and B. Hess and D. van der Spoel
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GROMACS 3.0: A package for molecular simulation and trajectory analysis
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J. Mol. Mod. 7 (2001) pp. 306-317
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-------- -------- --- Thank You --- -------- --------
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++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
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H. J. C. Berendsen, D. van der Spoel and R. van Drunen
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GROMACS: A message-passing parallel molecular dynamics implementation
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Comp. Phys. Comm. 91 (1995) pp. 43-56
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-------- -------- --- Thank You --- -------- --------
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Input Parameters:
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   integrator                     = md
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   tinit                          = 0
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   dt                             = 0.001
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   nsteps                         = 10
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   init-step                      = 0
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   simulation-part                = 1
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   comm-mode                      = Linear
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   nstcomm                        = 103
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   bd-fric                        = 0
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   ld-seed                        = 4210306000
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   emtol                          = 10
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   emstep                         = 0.01
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   niter                          = 20
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   fcstep                         = 0
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   nstcgsteep                     = 1000
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   nbfgscorr                      = 10
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   rtpi                           = 0.05
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   nstxout                        = 10000000
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   nstvout                        = 10000000
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   nstfout                        = 0
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   nstlog                         = 1
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   nstcalcenergy                  = 100
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   nstenergy                      = 100
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   nstxout-compressed             = 0
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   compressed-x-precision         = 1000
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   cutoff-scheme                  = Group
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   nstlist                        = 5
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   ns-type                        = Grid
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   pbc                            = xyz
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   periodic-molecules             = FALSE
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   verlet-buffer-tolerance        = 0.005
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   rlist                          = 1.3
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   rlistlong                      = 1.3
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   nstcalclr                      = 0
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   coulombtype                    = Switch
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   coulomb-modifier               = None
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   rcoulomb-switch                = 1.2
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   rcoulomb                       = 1.3
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   epsilon-r                      = 1
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   epsilon-rf                     = inf
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   vdw-type                       = Cut-off
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   vdw-modifier                   = None
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   rvdw-switch                    = 0
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   rvdw                           = 1.3
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   DispCorr                       = EnerPres
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   table-extension                = 1
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   fourierspacing                 = 0.12
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   fourier-nx                     = 0
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   fourier-ny                     = 0
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   fourier-nz                     = 0
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   pme-order                      = 4
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   ewald-rtol                     = 1e-05
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   ewald-rtol-lj                  = 0.001
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   lj-pme-comb-rule               = Geometric
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   ewald-geometry                 = 0
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   epsilon-surface                = 0
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   implicit-solvent               = No
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   gb-algorithm                   = Still
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   nstgbradii                     = 1
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   rgbradii                       = 1
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   gb-epsilon-solvent             = 80
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   gb-saltconc                    = 0
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   gb-obc-alpha                   = 1
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   gb-obc-beta                    = 0.8
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   gb-obc-gamma                   = 4.85
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   gb-dielectric-offset           = 0.009
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   sa-algorithm                   = Ace-approximation
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   sa-surface-tension             = 2.05016
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   tcoupl                         = Nose-Hoover
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   nsttcouple                     = 5
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   nh-chain-length                = 1
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   print-nose-hoover-chain-variables = FALSE
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   pcoupl                         = Berendsen
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   pcoupltype                     = Isotropic
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   nstpcouple                     = 5
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   tau-p                          = 5
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   compressibility (3x3):
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      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
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      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
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      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
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   ref-p (3x3):
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      ref-p[    0]={ 1.01325e+00,  0.00000e+00,  0.00000e+00}
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      ref-p[    1]={ 0.00000e+00,  1.01325e+00,  0.00000e+00}
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      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.01325e+00}
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   refcoord-scaling               = No
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   posres-com (3):
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      posres-com[0]= 0.00000e+00
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      posres-com[1]= 0.00000e+00
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      posres-com[2]= 0.00000e+00
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   posres-comB (3):
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      posres-comB[0]= 0.00000e+00
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      posres-comB[1]= 0.00000e+00
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      posres-comB[2]= 0.00000e+00
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   QMMM                           = FALSE
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   QMconstraints                  = 0
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   QMMMscheme                     = 0
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   MMChargeScaleFactor            = 1
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qm-opts:
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   ngQM                           = 0
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   constraint-algorithm           = Lincs
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   continuation                   = FALSE
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   Shake-SOR                      = FALSE
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   shake-tol                      = 0.0001
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   lincs-order                    = 4
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   lincs-iter                     = 1
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   lincs-warnangle                = 30
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   nwall                          = 0
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   wall-type                      = 9-3
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   wall-r-linpot                  = -1
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   wall-atomtype[0]               = -1
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   wall-atomtype[1]               = -1
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   wall-density[0]                = 0
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   wall-density[1]                = 0
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   wall-ewald-zfac                = 3
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   pull                           = no
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   rotation                       = FALSE
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   interactiveMD                  = FALSE
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   disre                          = No
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   disre-weighting                = Conservative
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   disre-mixed                    = FALSE
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   dr-fc                          = 1000
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   dr-tau                         = 0
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   nstdisreout                    = 100
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   orire-fc                       = 0
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   orire-tau                      = 0
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   nstorireout                    = 100
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   free-energy                    = no
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   cos-acceleration               = 0
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   deform (3x3):
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      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
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      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
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      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
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   simulated-tempering            = FALSE
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   E-x:
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      n = 0
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   E-xt:
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      n = 0
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   E-y:
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      n = 0
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   E-yt:
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      n = 0
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   E-z:
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      n = 0
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   E-zt:
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      n = 0
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   swapcoords                     = no
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   adress                         = FALSE
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   userint1                       = 0
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   userint2                       = 0
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   userint3                       = 0
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   userint4                       = 0
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   userreal1                      = 0
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   userreal2                      = 0
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   userreal3                      = 0
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   userreal4                      = 0
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grpopts:
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   nrdf:        7125
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   ref-t:      298.15
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   tau-t:           1
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annealing:          No
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annealing-npoints:           0
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   acc:	           0           0           0
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   nfreeze:           N           N           N
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   energygrp-flags[  0]: 0
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Using 1 MPI thread
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Detecting CPU SIMD instructions.
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Present hardware specification:
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Vendor: GenuineIntel
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Brand:  Intel(R) Xeon(R) CPU E5-2665 0 @ 2.40GHz
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Family:  6  Model: 45  Stepping:  7
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Features: aes apic avx clfsh cmov cx8 cx16 htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
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SIMD instructions most likely to fit this hardware: AVX_256
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SIMD instructions selected at GROMACS compile time: AVX_256
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NOTE: This file uses the deprecated 'group' cutoff_scheme. This will be
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removed in a future release when 'verlet' supports all interaction forms.
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Table routines are used for coulomb: TRUE
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Table routines are used for vdw:     FALSE
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Cut-off's:   NS: 1.3   Coulomb: 1.3   LJ: 1.3
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Long Range LJ corr.: <C6> 7.6923e-04
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System total charge: -0.000
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Generated table with 4600 data points for COULSwitch.
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Tabscale = 2000 points/nm
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Generated table with 4600 data points for LJ6.
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Tabscale = 2000 points/nm
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Generated table with 4600 data points for LJ12.
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Tabscale = 2000 points/nm
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Generated table with 4600 data points for 1-4 COUL.
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Tabscale = 2000 points/nm
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Generated table with 4600 data points for 1-4 LJ6.
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Tabscale = 2000 points/nm
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Generated table with 4600 data points for 1-4 LJ12.
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Tabscale = 2000 points/nm
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Potential shift: LJ r^-12: 0.000e+00 r^-6: 0.000e+00
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Removing pbc first time
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Center of mass motion removal mode is Linear
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We have the following groups for center of mass motion removal:
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  0:  rest
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There are: 2376 Atoms
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Max number of connections per atom is 34
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Total number of connections is 35640
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Max number of graph edges per atom is 4
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Total number of graph edges is 4356
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Initial temperature: 294.781 K
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Started mdrun on rank 0 Wed Jul 23 15:07:52 2014
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           Step           Time         Lambda
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              0        0.00000        0.00000
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Grid: 3 x 3 x 3 cells
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   Energies (kJ/mol)
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           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
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    2.34312e+03    5.14151e+03    1.33092e+02    3.55685e+03    8.34370e+02
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     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
309
   -1.29147e+04   -3.28852e+03   -1.28735e+02   -5.25858e+04   -5.69088e+04
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    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
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    8.72237e+03   -4.81864e+04    2.94471e+02   -1.32952e+02    3.34106e+03
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           Step           Time         Lambda
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              1        0.00100        0.00000
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   Energies (kJ/mol)
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           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
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    2.35144e+03    5.13267e+03    1.33176e+02    3.55941e+03    8.29709e+02
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     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
320
   -1.29156e+04   -3.27720e+03   -1.28735e+02   -5.25639e+04   -5.68790e+04
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    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
322
    8.69823e+03   -4.81808e+04    2.93656e+02   -1.32952e+02    4.03940e+03
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           Step           Time         Lambda
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              2        0.00200        0.00000
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   Energies (kJ/mol)
328
           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
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    2.34728e+03    5.11846e+03    1.33058e+02    3.56261e+03    8.23049e+02
330
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
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   -1.29166e+04   -3.26768e+03   -1.28716e+02   -5.25338e+04   -5.68623e+04
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    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
333
    8.68650e+03   -4.81758e+04    2.93260e+02   -1.32912e+02    3.88195e+03
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           Step           Time         Lambda
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              3        0.00300        0.00000
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   Energies (kJ/mol)
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           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
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    2.30743e+03    5.09464e+03    1.32806e+02    3.56620e+03    8.17515e+02
341
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
342
   -1.29190e+04   -3.26088e+03   -1.28716e+02   -5.25062e+04   -5.68962e+04
343
    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
344
    8.71887e+03   -4.81773e+04    2.94353e+02   -1.32912e+02    4.86133e+03
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           Step           Time         Lambda
347
              4        0.00400        0.00000
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   Energies (kJ/mol)
350
           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
351
    2.25701e+03    5.06159e+03    1.32514e+02    3.56997e+03    8.13505e+02
352
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
353
   -1.29215e+04   -3.26005e+03   -1.28716e+02   -5.24940e+04   -5.69697e+04
354
    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
355
    8.78653e+03   -4.81832e+04    2.96637e+02   -1.32912e+02    5.68861e+03
356

    
357
           Step           Time         Lambda
358
              5        0.00500        0.00000
359

    
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   Energies (kJ/mol)
361
           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
362
    2.23751e+03    5.02538e+03    1.32251e+02    3.57381e+03    8.11888e+02
363
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
364
   -1.29238e+04   -3.26391e+03   -1.28716e+02   -5.22870e+04   -5.68226e+04
365
    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
366
    8.84918e+03   -4.79734e+04    2.98752e+02   -1.32912e+02    7.23962e+03
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368
           Step           Time         Lambda
369
              6        0.00600        0.00000
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371
   Energies (kJ/mol)
372
           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
373
    2.26220e+03    4.99440e+03    1.32018e+02    3.57734e+03    8.12867e+02
374
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
375
   -1.29258e+04   -3.26935e+03   -1.28716e+02   -5.23096e+04   -5.68547e+04
376
    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
377
    8.88356e+03   -4.79712e+04    2.99913e+02   -1.32912e+02    7.76550e+03
378

    
379
           Step           Time         Lambda
380
              7        0.00700        0.00000
381

    
382
   Energies (kJ/mol)
383
           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
384
    2.30571e+03    4.97639e+03    1.31771e+02    3.58053e+03    8.14071e+02
385
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
386
   -1.29265e+04   -3.27742e+03   -1.28674e+02   -5.23491e+04   -5.68732e+04
387
    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
388
    8.90380e+03   -4.79694e+04    3.00596e+02   -1.32826e+02    5.97374e+03
389

    
390
           Step           Time         Lambda
391
              8        0.00800        0.00000
392

    
393
   Energies (kJ/mol)
394
           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
395
    2.31321e+03    4.97497e+03    1.31434e+02    3.58337e+03    8.18798e+02
396
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
397
   -1.29290e+04   -3.28304e+03   -1.28674e+02   -5.23837e+04   -5.69027e+04
398
    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
399
    8.93429e+03   -4.79684e+04    3.01626e+02   -1.32826e+02    6.71283e+03
400

    
401
           Step           Time         Lambda
402
              9        0.00900        0.00000
403

    
404
   Energies (kJ/mol)
405
           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
406
    2.27712e+03    4.98890e+03    1.30947e+02    3.58583e+03    8.24215e+02
407
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
408
   -1.29322e+04   -3.29110e+03   -1.28674e+02   -5.24083e+04   -5.69533e+04
409
    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
410
    8.98202e+03   -4.79713e+04    3.03237e+02   -1.32826e+02    7.70896e+03
411

    
412
           Step           Time         Lambda
413
             10        0.01000        0.00000
414

    
415
Writing checkpoint, step 10 at Wed Jul 23 15:07:52 2014
416

    
417

    
418
   Energies (kJ/mol)
419
           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
420
    2.22249e+03    5.01380e+03    1.30299e+02    3.58796e+03    8.29569e+02
421
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
422
   -1.29359e+04   -3.30333e+03   -1.28674e+02   -5.24949e+04   -5.70786e+04
423
    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
424
    9.02669e+03   -4.80520e+04    3.04745e+02   -1.32826e+02    1.01207e+04
425

    
426
	<======  ###############  ==>
427
	<====  A V E R A G E S  ====>
428
	<==  ###############  ======>
429

    
430
	Statistics over 11 steps using 11 frames
431

    
432
   Energies (kJ/mol)
433
           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
434
    2.29314e+03    5.04752e+03    1.32124e+02    3.57308e+03    8.20869e+02
435
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
436
   -1.29237e+04   -3.27659e+03   -1.28704e+02   -5.24469e+04   -5.69092e+04
437
    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
438
    8.83564e+03   -4.80736e+04    2.98295e+02   -1.32888e+02    6.12124e+03
439

    
440
          Box-X          Box-Y          Box-Z
441
    3.18026e+00    3.18026e+00    3.18026e+00
442

    
443
   Total Virial (kJ/mol)
444
    3.65078e+03    8.23884e+03    8.18941e+03
445
    8.23884e+03   -6.84651e+03   -2.46396e+03
446
    8.18941e+03   -2.46396e+03   -5.75491e+03
447

    
448
   Pressure (bar)
449
   -5.89358e+02   -8.44198e+03   -8.35232e+03
450
   -8.44198e+03    9.98255e+03    2.48705e+03
451
   -8.35232e+03    2.48705e+03    8.97054e+03
452

    
453

    
454
	M E G A - F L O P S   A C C O U N T I N G
455

    
456
 NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
457
 RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
458
 W3=SPC/TIP3p  W4=TIP4p (single or pairs)
459
 V&F=Potential and force  V=Potential only  F=Force only
460

    
461
 Computing:                               M-Number         M-Flops  % Flops
462
-----------------------------------------------------------------------------
463
 NB Elec. [V&F]                          69.989616          69.990    13.2
464
 NB VdW & Elec. [V&F]                   439.377147         439.377    83.1
465
 1,4 nonbonded interactions               0.034848           3.136     0.6
466
 NS-Pairs                                 0.066192           1.390     0.3
467
 Reset In Box                             0.000594           0.002     0.0
468
 Shift-X                                  0.052272           0.314     0.1
469
 CG-CoM                                   0.007128           0.021     0.0
470
 Bonds                                    0.023958           1.414     0.3
471
 Angles                                   0.039204           6.586     1.2
472
 Propers                                  0.004356           0.998     0.2
473
 RB-Dihedrals                             0.015246           3.766     0.7
474
 Virial                                   0.026631           0.479     0.1
475
 Stop-CM                                  0.004752           0.048     0.0
476
 P-Coupling                               0.026136           0.157     0.0
477
 Calc-Ekin                                0.028512           0.770     0.1
478
-----------------------------------------------------------------------------
479
 Total                                                     528.447   100.0
480
-----------------------------------------------------------------------------
481

    
482

    
483
     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
484

    
485
On 1 MPI rank
486

    
487
 Computing:          Num   Num      Call    Wall time         Giga-Cycles
488
                     Ranks Threads  Count      (s)         total sum    %
489
-----------------------------------------------------------------------------
490
 Neighbor search        1    1          3       0.018          0.044   8.0
491
 Force                  1    1         11       0.193          0.464  84.4
492
 Write traj.            1    1          2       0.015          0.037   6.8
493
 Update                 1    1         11       0.001          0.002   0.3
494
 Rest                                           0.001          0.003   0.6
495
-----------------------------------------------------------------------------
496
 Total                                          0.229          0.550 100.0
497
-----------------------------------------------------------------------------
498

    
499
               Core t (s)   Wall t (s)        (%)
500
       Time:        0.221        0.229       96.7
501
                 (ns/day)    (hour/ns)
502
Performance:        4.152        5.781
503
Finished mdrun on rank 0 Wed Jul 23 15:07:52 2014