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Cut-off.log

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

 
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Log file opened on Wed Jul 23 15:08:52 2014
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Host: compute-0-1.local  pid: 13415  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                        = 475465842
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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                    = Cut-off
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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: FALSE
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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 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, Coulomb -0e+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 15:08:52 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
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   -1.29147e+04   -3.28852e+03   -1.28735e+02   -3.53416e+03   -7.85714e+03
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    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
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    8.77662e+03    9.19485e+02    2.96303e+02   -1.32952e+02   -1.06696e+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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    2.25869e+03    5.08281e+03    1.31959e+02    3.54899e+03    8.29577e+02
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     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
314
   -1.29222e+04   -3.28496e+03   -1.28735e+02   -3.53083e+03   -8.01470e+03
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    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
316
    8.92027e+03    9.05575e+02    3.01153e+02   -1.32952e+02    1.64442e+02
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           Step           Time         Lambda
319
              2        0.00200        0.00000
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   Energies (kJ/mol)
322
           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
323
    2.18768e+03    4.97963e+03    1.29606e+02    3.53176e+03    8.23930e+02
324
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
325
   -1.29348e+04   -3.28841e+03   -1.28741e+02   -3.52493e+03   -8.22429e+03
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    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
327
    9.11959e+03    8.95296e+02    3.07882e+02   -1.32965e+02    2.07879e+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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    2.18892e+03    4.84715e+03    1.26421e+02    3.50573e+03    8.18086e+02
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     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
336
   -1.29479e+04   -3.30160e+03   -1.28741e+02   -3.52228e+03   -8.41417e+03
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    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
338
    9.31334e+03    8.99172e+02    3.14423e+02   -1.32965e+02    4.01505e+03
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340
           Step           Time         Lambda
341
              4        0.00400        0.00000
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   Energies (kJ/mol)
344
           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
345
    2.20694e+03    4.70949e+03    1.22842e+02    3.47202e+03    8.13664e+02
346
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
347
   -1.29572e+04   -3.32338e+03   -1.28741e+02   -3.52850e+03   -8.61292e+03
348
    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
349
    9.51788e+03    9.04963e+02    3.21328e+02   -1.32965e+02    5.47816e+03
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351
           Step           Time         Lambda
352
              5        0.00500        0.00000
353

    
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   Energies (kJ/mol)
355
           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
356
    2.16644e+03    4.59523e+03    1.19222e+02    3.43238e+03    8.11531e+02
357
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
358
   -1.29603e+04   -3.34984e+03   -1.28741e+02   -3.54544e+03   -8.85957e+03
359
    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
360
    9.75788e+03    8.98309e+02    3.29430e+02   -1.32965e+02    6.16554e+03
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362
           Step           Time         Lambda
363
              6        0.00600        0.00000
364

    
365
   Energies (kJ/mol)
366
           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
367
    2.09539e+03    4.52848e+03    1.15735e+02    3.38892e+03    8.11895e+02
368
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
369
   -1.29573e+04   -3.37632e+03   -1.28741e+02   -3.57430e+03   -9.09619e+03
370
    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
371
    9.97872e+03    8.82531e+02    3.36886e+02   -1.32965e+02    6.04935e+03
372

    
373
           Step           Time         Lambda
374
              7        0.00700        0.00000
375

    
376
   Energies (kJ/mol)
377
           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
378
    2.09596e+03    4.51932e+03    1.12373e+02    3.34372e+03    8.12688e+02
379
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
380
   -1.29496e+04   -3.40260e+03   -1.28706e+02   -3.60880e+03   -9.20569e+03
381
    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
382
    1.00848e+04    8.79156e+02    3.40469e+02   -1.32891e+02    5.21801e+03
383

    
384
           Step           Time         Lambda
385
              8        0.00800        0.00000
386

    
387
   Energies (kJ/mol)
388
           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
389
    2.18751e+03    4.55999e+03    1.09022e+02    3.29845e+03    8.16629e+02
390
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
391
   -1.29446e+04   -3.42488e+03   -1.28706e+02   -3.64220e+03   -9.16883e+03
392
    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
393
    1.00659e+04    8.97079e+02    3.39830e+02   -1.32891e+02    4.56449e+03
394

    
395
           Step           Time         Lambda
396
              9        0.00900        0.00000
397

    
398
   Energies (kJ/mol)
399
           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
400
    2.26192e+03    4.62959e+03    1.05586e+02    3.25428e+03    8.21268e+02
401
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
402
   -1.29457e+04   -3.44820e+03   -1.28706e+02   -3.66648e+03   -9.11645e+03
403
    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
404
    1.00309e+04    9.14439e+02    3.38647e+02   -1.32891e+02    4.49018e+03
405

    
406
           Step           Time         Lambda
407
             10        0.01000        0.00000
408

    
409
Writing checkpoint, step 10 at Wed Jul 23 15:08:52 2014
410

    
411

    
412
   Energies (kJ/mol)
413
           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
414
    2.21608e+03    4.70380e+03    1.02085e+02    3.21193e+03    8.26012e+02
415
     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
416
   -1.29555e+04   -3.47558e+03   -1.28706e+02   -3.67816e+03   -9.17806e+03
417
    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
418
    1.00859e+04    9.07864e+02    3.40506e+02   -1.32891e+02    5.33661e+03
419

    
420
	<======  ###############  ==>
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	<====  A V E R A G E S  ====>
422
	<==  ###############  ======>
423

    
424
	Statistics over 11 steps using 11 frames
425

    
426
   Energies (kJ/mol)
427
           Bond          Angle    Proper Dih. Ryckaert-Bell.          LJ-14
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    2.20079e+03    4.75427e+03    1.18904e+02    3.41318e+03    8.19968e+02
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     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)      Potential
430
   -1.29445e+04   -3.36039e+03   -1.28727e+02   -3.57783e+03   -8.70436e+03
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    Kinetic En.   Total Energy    Temperature Pres. DC (bar) Pressure (bar)
432
    9.60472e+03    9.00352e+02    3.24260e+02   -1.32936e+02    3.86306e+03
433

    
434
          Box-X          Box-Y          Box-Z
435
    3.18007e+00    3.18007e+00    3.18007e+00
436

    
437
   Total Virial (kJ/mol)
438
   -6.18028e+02   -2.41731e+02   -2.04834e+02
439
   -2.41731e+02   -7.64220e+02   -5.45481e+02
440
   -2.04834e+02   -5.45481e+02   -2.35518e+02
441

    
442
   Pressure (bar)
443
    4.07031e+03    3.00039e+02    2.98728e+02
444
    3.00039e+02    3.99019e+03    4.78158e+02
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    2.98728e+02    4.78158e+02    3.52867e+03
446

    
447

    
448
	M E G A - F L O P S   A C C O U N T I N G
449

    
450
 NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
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 RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
452
 W3=SPC/TIP3p  W4=TIP4p (single or pairs)
453
 V&F=Potential and force  V=Potential only  F=Force only
454

    
455
 Computing:                               M-Number         M-Flops  % Flops
456
-----------------------------------------------------------------------------
457
 NB Elec. [V&F]                          43.204332          43.204    11.9
458
 NB VdW & Elec. [V&F]                   300.802824         300.803    82.8
459
 1,4 nonbonded interactions               0.034848           3.136     0.9
460
 NS-Pairs                                 0.066216           1.391     0.4
461
 Reset In Box                             0.000594           0.002     0.0
462
 Shift-X                                  0.052272           0.314     0.1
463
 CG-CoM                                   0.007128           0.021     0.0
464
 Bonds                                    0.023958           1.414     0.4
465
 Angles                                   0.039204           6.586     1.8
466
 Propers                                  0.004356           0.998     0.3
467
 RB-Dihedrals                             0.015246           3.766     1.0
468
 Virial                                   0.026631           0.479     0.1
469
 Stop-CM                                  0.004752           0.048     0.0
470
 P-Coupling                               0.026136           0.157     0.0
471
 Calc-Ekin                                0.028512           0.770     0.2
472
-----------------------------------------------------------------------------
473
 Total                                                     363.087   100.0
474
-----------------------------------------------------------------------------
475

    
476

    
477
     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
478

    
479
On 1 MPI rank
480

    
481
 Computing:          Num   Num      Call    Wall time         Giga-Cycles
482
                     Ranks Threads  Count      (s)         total sum    %
483
-----------------------------------------------------------------------------
484
 Neighbor search        1    1          3       0.018          0.044  12.8
485
 Force                  1    1         11       0.104          0.250  73.0
486
 Write traj.            1    1          2       0.018          0.044  12.9
487
 Update                 1    1         11       0.001          0.002   0.5
488
 Rest                                           0.001          0.003   0.9
489
-----------------------------------------------------------------------------
490
 Total                                          0.142          0.342 100.0
491
-----------------------------------------------------------------------------
492

    
493
               Core t (s)   Wall t (s)        (%)
494
       Time:        0.132        0.142       92.9
495
                 (ns/day)    (hour/ns)
496
Performance:        6.674        3.596
497
Finished mdrun on rank 0 Wed Jul 23 15:08:52 2014