 MCCCS Towhee - Version 6.2.15 (February 02 2011)
 Copyright (C) <2011> Marcus G. Martin
 Code Contributors for 2011: Marcus G. Martin;
 Copyright (C) <2010> Marcus G. Martin
 Code Contributors for 2010: Rene Haber; Andrej Lajovic; Marcus G. Martin; Loukas Peristeras;
 Copyright (C) <2009> Marcus G. Martin
 Code Contributors for 2009: Rene Haber; Marcus G. Martin; Loukas Peristeras;
 Copyright (C) <2008> Marcus G. Martin
 Code Contributors for 2008: Rene Haber; Iyad A. Hijazi; Marcus G. Martin; Loukas Peristeras; Craig Tenney;
 Copyright (C) <2007> Marcus G. Martin
 Code Contributors for 2007: Bernhard Eckl; Frank Heilmann; Jianhui Li; Marcus G. Martin; Craig M. Tenney; Ozgur Yazaydin
 Copyright (C) <2006> Marcus G. Martin
 Code Contributors for 2006: Alan A. Chen; Arben Jusufi; Christian D. Lorenz; Marcus G. Martin; Jeffrey J. Potoff; Vincent K. Shen; Matthew A. Wyczalkowski; Ozgur Yazaydin
 Copyright (C) <2005> Marcus G. Martin
 Code Contributors for 2005: Marcus G. Martin; Alan A. Chen; Christian D. Lorenz; Matthew A. Wyczalkowski
 Copyright (C) <2004> Marcus G. Martin
 Code Contributors for 2004: Marcus G. Martin; Christian D. Lorenz; Peter A. Schultz; Aidan P. Thompson; Jeffrey J. Potoff; Steve R. Lustig; Paul S. Crozier; Nicholas du Preez
 Copyright (C) <2003> Marcus G. Martin
 Code Contributors for 2003: Marcus G. Martin; Christian D. Lorenz; David B. Ritch; Michael L. Greenfield; Yogesh Srivastava; Evangelos A Coutsias
 Copyright (C) <2002> Marcus G. Martin
 Code Contributors for 2002: Marcus G. Martin; Christian D. Lorenz; Aidan P. Thompson; Allen G. Sault
 Copyright (C) <2000-2001> Marcus G. Martin
 Copyright (C) <1999> J. Ilja Siepmann and Marcus G. Martin
 Code Contributors for 1999: J. Ilja Siepmann; Marcus G. Martin; Bin Chen; Collin D. Wick; John Stubbs

 Direct comments about this code to Marcus G. Martin (marcus_martin@users.sourceforge.net)
 See the MCCCS Towhee web site for more information and the users manual.
 http://towhee.sourceforge.net

 We would like to thank the following agencies for providing funding used to develop MCCCS Towhee
 -Department of Energy Industrial Technologies Program (MGM)
 -National Science Foundation (JIS)
 -Department of Energy Computational Science Graduate Fellowship (MGM,CDW)

 This program is free software; you can redistribute it and/or modify
 it under the terms of the GNU General Public License as published by
 the Free Software Foundation; either version 2 of the License, or
 (at your option) any later version.
 This program is distributed in the hope that it will be useful,
 but WITHOUT ANY WARRANTY; without even the implied warranty of
 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
 GNU General Public License for more details.

 You should have received a copy of the GNU General Public License
 along with this program; if not, write to the Free Software
 Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA

 Reading from towhee_input file: towhee_input                                                                                        
 in directory: /towheebase/Examples/FENE_Hexamer/                                                                  
 inputformat: Towhee         
 random_luxlevel:            3
 random_allow_restart:  T
 ensemble: nvt                           
 temperature:  1.64000    
 nmolty:            1
 nmolectyp:          256
 numboxes:            2
 stepstyle: cycles  
 nstep:           10
 printfreq:            1
 blocksize:            2
 moviefreq:       100000
 backupfreq:         1000
 runoutput: full                
Full output of updates and block averages
 pdb_output_freq:        10000
 pressurefreq:            1
 trmaxdispfreq:          200
 volmaxdispfreq:          200
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/Examples/FENE_Hexamer/towhee_ff_LJBeadsFENE                                             
 classical_potential: Lennard-Jones                 
 READCLASSICAL: pot_num:     1 potential name: Lennard-Jones                 
 classical_mixrule: Lorentz-Berthelot             
 lshift:  T
 ltailc:  F
 rmin:  0.00000    
 rcut:  2.24500    
 rcutin:  0.00000    
 electrostatic_form: none                                              
 Setting up force field parameters from files
 opening forcefield file:    1
 Lorentz-Berthelot Mixing rules
 Arithmetic mean of sigma terms
 Geometric mean of epsilon term
default max_bond_length:  3.00
 No solvation model used
 linit:  T
 initboxtype: dimensions          
initstyle Box:    1
 template            
initstyle Box:    2
 template            
Box:  1 initlattice: simple cubic        
Box:  2 initlattice: simple cubic        
Box:  1 initmol:       128
Box:  2 initmol:       128
Box:  1 inix,iniy,iniz:         4          4          8
Box:  2 inix,iniy,iniz:         4          4          8
Box idim hmatrix:    1 1   22.00000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   11.00000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   11.00000
Box idim hmatrix:    2 1   22.00000    0.00000    0.00000
Box idim hmatrix:    2 2    0.00000   11.00000    0.00000
Box idim hmatrix:    2 3    0.00000    0.00000   11.00000
itest:  1 pairbox:  1   2
 pmvol: 0.500000E-02
 pmvlpr:  1.00000    
 rmvol: 0.100000    
 tavol: 0.450000    
 pm2boxcbswap: 0.350000    
 pm2cbswmt:  1.00000    
 pm2cbswpr:  1.00000    
 pmcb:  0.00000    
 pmcbmt:  1.00000    
 pmall:  0.00000    
 pmtraat: 0.800000    
 pmtamt:  1.00000    
 rmtraa: 0.500000    
 tatraa: 0.450000    
 pmtracm: 0.900000    
 pmtcmt:  1.00000    
 rmtrac: 0.500000    
 tatrac: 0.450000    
 pmrotate:  1.00000    
 pmromt:  1.00000    
 rmrot: 0.500000E-01
 tarot: 0.450000    
cbmc_formulation: Martin and Siepmann 1999 + Martin and Thompson 2004         
 Original Coupled-Decoupled formulation from
 M.G. Martin; J.I. Siepmann; J. Phys. Chem. B103 2977-2980 (1999)
 with a decoupled bond length selection from
 M.G. Martin; A.P. Thompson; Fluid Phase Equilib. 217 105-110 (2004)
cbmc_setting_style: explicit                      
 cbmc_nb_one_generation                            : uniform                       
 uniform                       
 nch_nb_one                                        :           10
 nch_nb                                            :           10
cbmc_dihedral_generation: ideal                         
 Use true distributions to generate torsions in config-bias
 nch_tor                                           :           10
 nch_tor_connect                                   :            1
cbmc_bend_generation: ideal                         
 Use ideal distributions to generate angles in configurational-bias
 nch_bend_a                                        :           10
 nch_bend_b                                        :           10
cbmc_bond_generation: global gaussian               
 Use gaussian distribution to generate vibrations in config-bias
    and correct this in the rosenbluth weights
 mean = equilibrium bond length
 standard deviation = sdevvib
sdevvib:   0.02000
 nch_vib                                           :           10
two_bond_fixed_endpoint_bias_style: none                                              
three_bond_fixed_endpoint_bias_style: none                                              
 input_style: basic connectivity map                            
 nunit:            5
 nmaxcbmc:            5
 lpdbnames:  F
   using the LJium      force field
 charge_assignment: manual                        
   Building the input file for molecule type:     1
unit:    1 name:lj1.0      charge:   0.00000
unit:    2 name:lj1.0      charge:   0.00000
unit:    3 name:lj1.0      charge:   0.00000
unit:    4 name:lj1.0      charge:   0.00000
unit:    5 name:lj1.0      charge:   0.00000
 Verifying input structures are consistent
Determining CBMC bond distributions
 Determining cyclic subunits for molecule type          1
Default total charge on molecule   1 is   0.00000
Total charge in the simulation system:   0.00000
Bond Types
Type:      1 Style: FENE for CG models
          Length: 0.9600  Parameters:      1.000     1.000
Angle Types
Type:   1 Style: Nonbonded Interaction
Torsion Types
Type:   1 Style: LJium      Nonbonded terms only
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Improper Torsion Types
   No Improper Types
 Canonical Gibbs ensemble
 3-dimensional periodic box
 Additional Center-of-Mass cutoff
 Dual Cutoff Configurational-bias Monte Carlo
 Coupled-decoupled Configurational-bias MC

Molecular mass for molecule type     1 is     3.0110 g/mol
 Calling initconf
 RANLUX LUXURY LEVEL SET BY RLUXGO : 3     P= 223
 RANLUX INITIALIZED BY RLUXGO FROM SEEDS           1           0           0
 Testing random number generator
    0.945895  0.473478  0.951528  0.429720  0.091274
Box idim hinverse:    1 1    0.04545    0.00000    0.00000
Box idim hinverse:    1 2    0.00000    0.09091    0.00000
Box idim hinverse:    1 3    0.00000    0.00000    0.09091
Box idim hinverse:    2 1    0.04545    0.00000    0.00000
Box idim hinverse:    2 2    0.00000    0.09091    0.00000
Box idim hinverse:    2 3    0.00000    0.00000    0.09091
 Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
Lennard-Jones 12-6 potential
    with a shift to zero at the cut-off
u(r) = 4*epsilon[(sigma/r)^12 - (sigma/r)^6] - shift
Num. Atom(i)    Num. Atom(j)         sigma    epsilon      shift     1-4sig     1-4eps
   1 lj1.0         1 lj1.0          1.0000     1.0000    -0.0310     1.0000     1.0000

Number of MC cycles:                   10
Number of molecules:                  256
Temperature [K]:         1.64000

Initial Energies for Box     1
Total molecules in this box        128
Molecules of type   1 :        128
 total vibration        10172.825 [K]        20.21560 [kcal/mol]
    regular             10172.825 [K]        20.21560 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle              -11.721 [K]        -0.02329 [kcal/mol]
    regular               -11.721 [K]        -0.02329 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion              0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond           -477.058 [K]        -0.94802 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond       -477.058 [K]        -0.94802 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical              9684.0463 [K]            19.244290 [kcal/mol]
Initial Energies for Box     2
Total molecules in this box        128
Molecules of type   1 :        128
 total vibration        10172.825 [K]        20.21560 [kcal/mol]
    regular             10172.825 [K]        20.21560 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle              -11.721 [K]        -0.02329 [kcal/mol]
    regular               -11.721 [K]        -0.02329 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion              0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond           -477.058 [K]        -0.94802 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond       -477.058 [K]        -0.94802 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical              9684.0463 [K]            19.244290 [kcal/mol]
 initial virial pressure in box  1 =       -4498.65
 initial virial pressure in box  2 =       -4498.65

 +++++ start of markov chain +++++

Cycle      Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules
         1 B: 1  0.9601E+04  0.2833E+04      -3162.5   126
           B: 2  0.9760E+04  0.2491E+04      -4384.5   130
         2 B: 1  0.9465E+04  0.2858E+04      -2768.3   124
           B: 2  0.9888E+04  0.2466E+04      -3137.3   132
Block Averages (BA) for block     1
BA Box: 1 Volume [A^3] 0.28029961E+04
BA Box: 1 V^2 [A^6] 0.78607092E+07
BA Box: 1 Specific density [g/ml] 0.22465908E+00
BA Box: 1 Virial Pressure      [kPa] -.29653605E+04
BA Box: 1 Total Classical 0.95800175E+04
BA Box: 1 Inter vdw       -.42053405E+03
BA Box: 1 Angle           -.11541596E+02
BA Box: 1 Torsion         0.00000000E+00
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.10012093E+05
BA Box: 1 Coulomb         0.00000000E+00
BA Box: 1 Tail vdw        0.00000000E+00
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.11450394E+03
BA Box: 1 Number density [nm-3] Type   1 0.44931811E+02
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] -.19936539E+04
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.98109458E+03
BA Box: 1 Stress Tensor Virial S_zz          [kPa] -.78835221E+04
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.98772573E+03
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.10214787E+04
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.93147292E+03
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        1.41395
BA Box: 2 Volume [A^3] 0.25210039E+04
BA Box: 2 V^2 [A^6] 0.63593828E+07
BA Box: 2 Specific density [g/ml] 0.25826289E+00
BA Box: 2 Virial Pressure      [kPa] -.37609157E+04
BA Box: 2 Total Classical 0.97795959E+04
BA Box: 2 Inter vdw       -.55233766E+03
BA Box: 2 Angle           -.13755721E+02
BA Box: 2 Torsion         -.49640565E+00
BA Box: 2 Intra vdw       -.15497956E+00
BA Box: 2 External Field  0.00000000E+00
BA Box: 2 Vibration       0.10346341E+05
BA Box: 2 Coulomb         0.00000000E+00
BA Box: 2 Tail vdw        0.00000000E+00
BA Box: 2 Solvation       0.00000000E+00
BA Box: 2 u (Gibbs Total) [K] Type   1 0.10840309E+03
BA Box: 2 Number density [nm-3] Type   1 0.51652573E+02
BA Box: 2 Mol Fraction Type   1 0.10000000E+01
BA Box: 2 Stress Tensor Virial S_xx          [kPa] -.36493202E+04
BA Box: 2 Stress Tensor Virial S_yy          [kPa] 0.31493259E+04
BA Box: 2 Stress Tensor Virial S_zz          [kPa] -.10782753E+05
BA Box: 2 Stress Tensor Virial S_xy          [kPa] 0.13673486E+04
BA Box: 2 Stress Tensor Virial S_xz          [kPa] 0.18812288E+04
BA Box: 2 Stress Tensor Virial S_yz          [kPa] 0.62056298E+03
BA Box: 2 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 2 Radius of Gyration Type:  1        1.40308
         3 B: 1  0.9542E+04  0.2858E+04      -2597.0   125
           B: 2  0.9812E+04  0.2466E+04      -3026.5   131
         4 B: 1  0.9738E+04  0.2858E+04      -2548.5   128
           B: 2  0.9587E+04  0.2466E+04      -3243.6   128
Block Averages (BA) for block     2
BA Box: 1 Volume [A^3] 0.28584051E+04
BA Box: 1 V^2 [A^6] 0.81704796E+07
BA Box: 1 Specific density [g/ml] 0.21908732E+00
BA Box: 1 Virial Pressure      [kPa] -.25727087E+04
BA Box: 1 Total Classical 0.95525776E+04
BA Box: 1 Inter vdw       -.40979275E+03
BA Box: 1 Angle           -.13541805E+02
BA Box: 1 Torsion         -.72073482E+00
BA Box: 1 Intra vdw       -.25524121E+00
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.99768881E+04
BA Box: 1 Coulomb         0.00000000E+00
BA Box: 1 Tail vdw        0.00000000E+00
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.10622637E+03
BA Box: 1 Number density [nm-3] Type   1 0.43817459E+02
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] -.17235220E+04
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.99720024E+03
BA Box: 1 Stress Tensor Virial S_zz          [kPa] -.69918045E+04
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.63071229E+03
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.92289282E+03
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.11153598E+04
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        1.40098
BA Box: 2 Volume [A^3] 0.24655949E+04
BA Box: 2 V^2 [A^6] 0.60791583E+07
BA Box: 2 Specific density [g/ml] 0.26515298E+00
BA Box: 2 Virial Pressure      [kPa] -.31350359E+04
BA Box: 2 Total Classical 0.97920962E+04
BA Box: 2 Inter vdw       -.59122676E+03
BA Box: 2 Angle           -.16395296E+02
BA Box: 2 Torsion         -.15895316E+01
BA Box: 2 Intra vdw       -.69504048E+00
BA Box: 2 External Field  0.00000000E+00
BA Box: 2 Vibration       0.10402003E+05
BA Box: 2 Coulomb         0.00000000E+00
BA Box: 2 Tail vdw        0.00000000E+00
BA Box: 2 Solvation       0.00000000E+00
BA Box: 2 u (Gibbs Total) [K] Type   1 0.10923514E+03
BA Box: 2 Number density [nm-3] Type   1 0.53030590E+02
BA Box: 2 Mol Fraction Type   1 0.10000000E+01
BA Box: 2 Stress Tensor Virial S_xx          [kPa] -.24629915E+04
BA Box: 2 Stress Tensor Virial S_yy          [kPa] 0.26580578E+04
BA Box: 2 Stress Tensor Virial S_zz          [kPa] -.96001741E+04
BA Box: 2 Stress Tensor Virial S_xy          [kPa] 0.98927360E+03
BA Box: 2 Stress Tensor Virial S_xz          [kPa] 0.12267685E+04
BA Box: 2 Stress Tensor Virial S_yz          [kPa] 0.58372319E+03
BA Box: 2 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 2 Radius of Gyration Type:  1        1.39645
         5 B: 1  0.9741E+04  0.2855E+04      -2548.7   128
           B: 2  0.9592E+04  0.2469E+04      -3317.2   128
         6 B: 1  0.9651E+04  0.2829E+04      -2559.9   127
           B: 2  0.9681E+04  0.2495E+04      -3728.0   129
Block Averages (BA) for block     3
BA Box: 1 Volume [A^3] 0.28599552E+04
BA Box: 1 V^2 [A^6] 0.81804543E+07
BA Box: 1 Specific density [g/ml] 0.22360258E+00
BA Box: 1 Virial Pressure      [kPa] -.25543098E+04
BA Box: 1 Total Classical 0.97323334E+04
BA Box: 1 Inter vdw       -.44215051E+03
BA Box: 1 Angle           -.18459671E+02
BA Box: 1 Torsion         -.23551863E+01
BA Box: 1 Intra vdw       -.10445880E+01
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.10196343E+05
BA Box: 1 Coulomb         0.00000000E+00
BA Box: 1 Tail vdw        0.00000000E+00
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.11150974E+03
BA Box: 1 Number density [nm-3] Type   1 0.44720511E+02
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] -.18068524E+04
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.78185359E+03
BA Box: 1 Stress Tensor Virial S_zz          [kPa] -.66379306E+04
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.59884939E+03
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.98388051E+03
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.11757930E+04
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        1.39275
BA Box: 2 Volume [A^3] 0.24640448E+04
BA Box: 2 V^2 [A^6] 0.60726269E+07
BA Box: 2 Specific density [g/ml] 0.26001877E+00
BA Box: 2 Virial Pressure      [kPa] -.35226290E+04
BA Box: 2 Total Classical 0.96005499E+04
BA Box: 2 Inter vdw       -.58219163E+03
BA Box: 2 Angle           -.16916604E+02
BA Box: 2 Torsion         -.21000221E+01
BA Box: 2 Intra vdw       -.74938101E+00
BA Box: 2 External Field  0.00000000E+00
BA Box: 2 Vibration       0.10202508E+05
BA Box: 2 Coulomb         0.00000000E+00
BA Box: 2 Tail vdw        0.00000000E+00
BA Box: 2 Solvation       0.00000000E+00
BA Box: 2 u (Gibbs Total) [K] Type   1 0.11263441E+03
BA Box: 2 Number density [nm-3] Type   1 0.52003747E+02
BA Box: 2 Mol Fraction Type   1 0.10000000E+01
BA Box: 2 Stress Tensor Virial S_xx          [kPa] -.29868078E+04
BA Box: 2 Stress Tensor Virial S_yy          [kPa] 0.18152139E+04
BA Box: 2 Stress Tensor Virial S_zz          [kPa] -.93962933E+04
BA Box: 2 Stress Tensor Virial S_xy          [kPa] 0.13309258E+04
BA Box: 2 Stress Tensor Virial S_xz          [kPa] 0.77636253E+03
BA Box: 2 Stress Tensor Virial S_yz          [kPa] 0.10362675E+04
BA Box: 2 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 2 Radius of Gyration Type:  1        1.39149
         7 B: 1  0.9626E+04  0.2769E+04      -2573.3   127
           B: 2  0.9701E+04  0.2555E+04      -4052.4   129
         8 B: 1  0.9564E+04  0.2804E+04      -2129.9   126
           B: 2  0.9763E+04  0.2520E+04      -4099.9   130
Block Averages (BA) for block     4
BA Box: 1 Volume [A^3] 0.27972474E+04
BA Box: 1 V^2 [A^6] 0.78253718E+07
BA Box: 1 Specific density [g/ml] 0.22665040E+00
BA Box: 1 Virial Pressure      [kPa] -.23515888E+04
BA Box: 1 Total Classical 0.96196554E+04
BA Box: 1 Inter vdw       -.47355543E+03
BA Box: 1 Angle           -.18448317E+02
BA Box: 1 Torsion         -.23540086E+01
BA Box: 1 Intra vdw       -.10456734E+01
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.10115059E+05
BA Box: 1 Coulomb         0.00000000E+00
BA Box: 1 Tail vdw        0.00000000E+00
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.11101293E+03
BA Box: 1 Number density [nm-3] Type   1 0.45330074E+02
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] -.19696882E+04
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.76709317E+03
BA Box: 1 Stress Tensor Virial S_zz          [kPa] -.58521714E+04
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.69278249E+03
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.10790416E+04
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.11911462E+04
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        1.39162
BA Box: 2 Volume [A^3] 0.25267526E+04
BA Box: 2 V^2 [A^6] 0.63852573E+07
BA Box: 2 Specific density [g/ml] 0.25572019E+00
BA Box: 2 Virial Pressure      [kPa] -.40761326E+04
BA Box: 2 Total Classical 0.97068352E+04
BA Box: 2 Inter vdw       -.57108277E+03
BA Box: 2 Angle           -.17696313E+02
BA Box: 2 Torsion         -.21519279E+01
BA Box: 2 Intra vdw       -.81829829E+00
BA Box: 2 External Field  0.00000000E+00
BA Box: 2 Vibration       0.10298584E+05
BA Box: 2 Coulomb         0.00000000E+00
BA Box: 2 Tail vdw        0.00000000E+00
BA Box: 2 Solvation       0.00000000E+00
BA Box: 2 u (Gibbs Total) [K] Type   1 0.10918272E+03
BA Box: 2 Number density [nm-3] Type   1 0.51144033E+02
BA Box: 2 Mol Fraction Type   1 0.10000000E+01
BA Box: 2 Stress Tensor Virial S_xx          [kPa] -.39971125E+04
BA Box: 2 Stress Tensor Virial S_yy          [kPa] 0.10240214E+04
BA Box: 2 Stress Tensor Virial S_zz          [kPa] -.92553065E+04
BA Box: 2 Stress Tensor Virial S_xy          [kPa] 0.93465420E+03
BA Box: 2 Stress Tensor Virial S_xz          [kPa] 0.98199263E+03
BA Box: 2 Stress Tensor Virial S_yz          [kPa] 0.13323566E+04
BA Box: 2 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 2 Radius of Gyration Type:  1        1.38839
         9 B: 1  0.9523E+04  0.2930E+04      -1825.2   125
           B: 2  0.9798E+04  0.2394E+04      -3352.8   131
        10 B: 1  0.9537E+04  0.3034E+04      -1780.6   125
           B: 2  0.9767E+04  0.2290E+04        -80.4   131
Block Averages (BA) for block     5
BA Box: 1 Volume [A^3] 0.29385883E+04
BA Box: 1 V^2 [A^6] 0.86373267E+07
BA Box: 1 Specific density [g/ml] 0.21396672E+00
BA Box: 1 Virial Pressure      [kPa] -.18028828E+04
BA Box: 1 Total Classical 0.95740293E+04
BA Box: 1 Inter vdw       -.44510680E+03
BA Box: 1 Angle           -.18874490E+02
BA Box: 1 Torsion         -.27898029E+01
BA Box: 1 Intra vdw       -.10592264E+01
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.10041860E+05
BA Box: 1 Coulomb         0.00000000E+00
BA Box: 1 Tail vdw        0.00000000E+00
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.10827507E+03
BA Box: 1 Number density [nm-3] Type   1 0.42793339E+02
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] -.82826893E+03
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.68654468E+03
BA Box: 1 Stress Tensor Virial S_zz          [kPa] -.52669241E+04
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.56361786E+03
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.99940993E+03
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.11324436E+04
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        1.38893
BA Box: 2 Volume [A^3] 0.23854117E+04
BA Box: 2 V^2 [A^6] 0.56922145E+07
BA Box: 2 Specific density [g/ml] 0.27318695E+00
BA Box: 2 Virial Pressure      [kPa] -.17166137E+04
BA Box: 2 Total Classical 0.97423839E+04
BA Box: 2 Inter vdw       -.63557771E+03
BA Box: 2 Angle           -.18990233E+02
BA Box: 2 Torsion         -.25120893E+01
BA Box: 2 Intra vdw       -.83342158E+00
BA Box: 2 External Field  0.00000000E+00
BA Box: 2 Vibration       0.10400297E+05
BA Box: 2 Coulomb         0.00000000E+00
BA Box: 2 Tail vdw        0.00000000E+00
BA Box: 2 Solvation       0.00000000E+00
BA Box: 2 u (Gibbs Total) [K] Type   1 0.10161380E+03
BA Box: 2 Number density [nm-3] Type   1 0.54637384E+02
BA Box: 2 Mol Fraction Type   1 0.10000000E+01
BA Box: 2 Stress Tensor Virial S_xx          [kPa] 0.15532833E+04
BA Box: 2 Stress Tensor Virial S_yy          [kPa] 0.26483121E+04
BA Box: 2 Stress Tensor Virial S_zz          [kPa] -.93514366E+04
BA Box: 2 Stress Tensor Virial S_xy          [kPa] 0.43982068E+02
BA Box: 2 Stress Tensor Virial S_xz          [kPa] 0.66904432E+03
BA Box: 2 Stress Tensor Virial S_yz          [kPa] 0.14999562E+04
BA Box: 2 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 2 Radius of Gyration Type:  1        1.38161

 +++++ end of markov chain +++++

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)      22.98064       0.00000       0.00000
  hmatrix(2,x)       0.00000      11.49032       0.00000
  hmatrix(3,x)       0.00000       0.00000      11.49032
Box:     2
  hmatrix(1,x)      20.92315       0.00000       0.00000
  hmatrix(2,x)       0.00000      10.46157       0.00000
  hmatrix(3,x)       0.00000       0.00000      10.46157

* 3D Volume Change Moves *
 Box  1 and  2 Tries:       18 Accepted:       11 Acp. Ratio:  0.611 Max Disp.: 0.100E+00

* Configurational-Bias SWAP Moves *
Molecule type:     1
  From box  2 to box  1 Attempted:     415 Grown:     414 Accepted:       6
  From box  1 to box  2 Attempted:     496 Grown:     491 Accepted:       9

* Atom Translation Moves *
Molecule:  1 Box: 1 Attempts:            583. Accepted:            156. Accepted:  26.758 %
Molecule:  1 Box: 2 Attempts:            547. Accepted:            127. Accepted:  23.218 %

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:            129. Accepted:            110. Accepted:  85.271 %
Molecule:  1 Box: 2 Attempts:            116. Accepted:             78. Accepted:  67.241 %

* Rotation Moves *
Molecule:  1 Box: 1 Attempts:            133. Accepted:            126. Accepted:  94.737 %
Molecule:  1 Box: 2 Attempts:            123. Accepted:            116. Accepted:  94.309 %

Final Energies for Box     1
Total molecules in this box        125
Molecules of type   1 :        125
 total vibration         9989.121 [K]        19.85054 [kcal/mol]
    regular              9989.121 [K]        19.85054 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle              -19.188 [K]        -0.03813 [kcal/mol]
    regular               -19.188 [K]        -0.03813 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion             -3.037 [K]        -0.00604 [kcal/mol]
    regular                -3.037 [K]        -0.00604 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond           -429.469 [K]        -0.85345 [kcal/mol]
    intramolecular         -1.007 [K]        -0.00200 [kcal/mol]
    2-body nonbond       -428.462 [K]        -0.85145 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical              9537.4268 [K]            18.952926 [kcal/mol]
Final Energies for Box     2
Total molecules in this box        131
Molecules of type   1 :        131
 total vibration        10462.254 [K]        20.79076 [kcal/mol]
    regular             10462.254 [K]        20.79076 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle              -19.999 [K]        -0.03974 [kcal/mol]
    regular               -19.999 [K]        -0.03974 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion             -3.420 [K]        -0.00680 [kcal/mol]
    regular                -3.420 [K]        -0.00680 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond           -672.040 [K]        -1.33549 [kcal/mol]
    intramolecular         -0.892 [K]        -0.00177 [kcal/mol]
    2-body nonbond       -671.149 [K]        -1.33372 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical              9766.7951 [K]            19.408730 [kcal/mol]
Averages               Units Type       Box  1      Box  2
 Volume                 nm^3       0.28514E+01 0.24726E+01
 Volume^2               nm^6       0.81349E+01 0.61177E+01
 Molecule Number                1      126.302     129.698
 Molar Volume         ml/mol       0.13588E+02 0.11472E+02
 Specific Density       g/ml        0.22159322  0.26246836
 Number Density         nm-3    1     44.31864    52.49367
 Mole Fraction                  1    1.0000000   1.0000000
 Radius of Gyration        A    1    1.3976202   1.3922054
 Virial Pressure         kPa       -.24494E+04 -.32423E+04
 Virial S_xx             kPa       -.16644E+04 -.23086E+04
 Virial S_yy             kPa       0.84276E+03 0.22590E+04
 Virial S_zz             kPa       -.65265E+04 -.96772E+04
 Virial S_xy             kPa       0.69474E+03 0.93324E+03
 Virial S_xz             kPa       0.10013E+04 0.11071E+04
 Virial S_yz             kPa       0.11092E+04 0.10146E+04
 Virial P_tail           kPa       0.00000E+00 0.00000E+00
 Virial p_i <x_i><p_v>   kPa    1  -.24494E+04 -.32423E+04
 Ideal Pressure          kPa       0.10038E+04 0.11890E+04
 Ideal p_i <N/V>kT       kPa    1  0.10038E+04 0.11890E+04
 -<dU/dV>                kPa       -.37048E+04 -.47676E+04
 Thermodynamic Pressure  kPa       -.27010E+04 -.35787E+04
 Thermo p_i <x_1><p_t>   kPa    1  -.27010E+04 -.35787E+04
 Total Classical           K        0.9612E+04  0.9724E+04
 Inter vdw                 K       -0.4382E+03 -0.5865E+03
 Angle                     K       -0.1617E+02 -0.1675E+02
 Torsion                   K       -0.1644E+01 -0.1770E+01
 Intra vdw                 K       -0.6809E+00 -0.6502E+00
 External Field            K        0.0000E+00  0.0000E+00
 Vibration                 K        0.1007E+05  0.1033E+05
 Coulomb                   K        0.0000E+00  0.0000E+00
 Tail vdw                  K        0.0000E+00  0.0000E+00
 Solvation                 K        0.0000E+00  0.0000E+00
 u (Density)               K    1        5.030       5.307
 u (NVT Insertion)         K    1      103.342      98.988
 u (NpT Insertion)         K    1      103.331      99.038
 u (Den. + NVT Insert)     K    1      108.372     104.295
 u (Den. + NpT Insert)     K    1      108.361     104.345
 u (Gibbs Total)           K    1      108.363     104.362
 G: Sum{<u_i><N_i>}   kJ/mol        0.1138E+03  0.1125E+03
 U                    kJ/mol        0.7991E+02  0.8085E+02
 pV: <p><V>           kJ/mol       -0.4205E+01 -0.4826E+01
 H: <U> + <p><V>      kJ/mol        0.7571E+02  0.7602E+02
 H: <U + pV>          kJ/mol        0.7559E+02  0.7609E+02
 S: (<H> - <G>)/T   kJ/K mol       -0.2322E+02 -0.2226E+02
 Z: <p><V>/<N>RT                     -2.441475   -2.729000
 H_vap (Direct)       kJ/mol        0.1377E-01
 H_vap (vapor p)      kJ/mol        0.4445E-02
 H_vap (pV/n=RT)      kJ/mol        0.2299E-01

Block Averages (  5 blocks) Units Type Box Average      Standard Deviation
 Specific Density            g/ml        1  0.22159E+00  0.45487E-02
 Specific Density            g/ml        2  0.26247E+00  0.61858E-02
 Virial Pressure              kPa        1 -0.24494E+04  0.37947E+03
 Virial S_xx                  kPa        1 -0.16644E+04  0.43000E+03
 Virial S_yy                  kPa        1  0.84276E+03  0.12396E+03
 Virial S_zz                  kPa        1 -0.65265E+04  0.90683E+03
 Virial S_xy                  kPa        1  0.69474E+03  0.15253E+03
 Virial S_xz                  kPa        1  0.10013E+04  0.50805E+02
 Virial S_yz                  kPa        1  0.11092E+04  0.93075E+02
 Virial P_tail                kPa        1  0.00000E+00  0.00000E+00
 Virial Pressure              kPa        2 -0.32423E+04  0.82244E+03
 Virial S_xx                  kPa        2 -0.23086E+04  0.20023E+04
 Virial S_yy                  kPa        2  0.22590E+04  0.75175E+03
 Virial S_zz                  kPa        2 -0.96772E+04  0.56413E+03
 Virial S_xy                  kPa        2  0.93324E+03  0.47760E+03
 Virial S_xz                  kPa        2  0.11071E+04  0.43140E+03
 Virial S_yz                  kPa        2  0.10146E+04  0.36822E+03
 Virial P_tail                kPa        2  0.00000E+00  0.00000E+00
 Thermodynamic Pressure       kPa        1 -0.26177E+04  0.55594E+03
 Thermodynamic Pressure       kPa        2 -0.32837E+04  0.94612E+03
 Total Classical                K        1  0.96117E+04  0.64084E+02
 Inter vdw                      K        1 -0.43823E+03  0.22056E+02
 Angle                          K        1 -0.16173E+02  0.30357E+01
 Torsion                        K        1 -0.16439E+01  0.10842E+01
 Intra vdw                      K        1 -0.68095E+00  0.45897E+00
 External Field                 K        1  0.00000E+00  0.00000E+00
 Vibration                      K        1  0.10068E+05  0.78480E+02
 Coulomb                        K        1  0.00000E+00  0.00000E+00
 Tail vdw                       K        1  0.00000E+00  0.00000E+00
 Solvation                      K        1  0.00000E+00  0.00000E+00
 Total Classical                K        2  0.97243E+04  0.68702E+02
 Inter vdw                      K        2 -0.58648E+03  0.27764E+02
 Angle                          K        2 -0.16751E+02  0.17340E+01
 Torsion                        K        2 -0.17700E+01  0.70144E+00
 Intra vdw                      K        2 -0.65022E+00  0.25255E+00
 External Field                 K        2  0.00000E+00  0.00000E+00
 Vibration                      K        2  0.10330E+05  0.74343E+02
 Coulomb                        K        2  0.00000E+00  0.00000E+00
 Tail vdw                       K        2  0.00000E+00  0.00000E+00
 Solvation                      K        2  0.00000E+00  0.00000E+00
 u (Gibbs Total)                K    1   1      110.306        2.840
 u (Gibbs Total)                K    1   2      108.214        3.609
 u (NpT Insertion)              K    1   1      105.264        2.819
 u (NpT Insertion)              K    1   2      102.893        3.637
 u (NVT Insertion)              K    1   1      105.275        2.832
 u (NVT Insertion)              K    1   2      102.895        3.638
 Number Density              nm-3    1   1  0.44319E+02  0.90975E+00
 Number Density              nm-3    1   2  0.52494E+02  0.12372E+01
 Mole Fraction                       1   1    1.0000000    0.0000000
 Mole Fraction                       1   2    1.0000000    0.0000000
 Molarity                       M    1   1  0.73619E+02  0.15112E+01
 Molarity                       M    1   2  0.87199E+02  0.20551E+01
 Radius of Gyration             A    1   1      1.39765      0.00909
 Radius of Gyration             A    1   2      1.39220      0.00726
 H_vap (Direct)            kJ/mol            0.1377E-01   0.5440E-02
 H_vap (vapor p)           kJ/mol            0.4445E-02   0.1409E-02
 H_vap (pV/n=RT)           kJ/mol            0.2299E-01   0.2031E-02

 -----block averages ------
Box:    1
Block Energy         Density        Virial Press.  Mol fracs
    1 0.95800175E+04 0.22465908E+00 -.29653605E+04 1.00000000
    2 0.95525776E+04 0.21908732E+00 -.25727087E+04 1.00000000
    3 0.97323334E+04 0.22360258E+00 -.25543098E+04 1.00000000
    4 0.96196554E+04 0.22665040E+00 -.23515888E+04 1.00000000
    5 0.95740293E+04 0.21396672E+00 -.18028828E+04 1.00000000
Box:    2
Block Energy         Density        Virial Press.  Mol fracs
    1 0.97795959E+04 0.25826289E+00 -.37609157E+04 1.00000000
    2 0.97920962E+04 0.26515298E+00 -.31350359E+04 1.00000000
    3 0.96005499E+04 0.26001877E+00 -.35226290E+04 1.00000000
    4 0.97068352E+04 0.25572019E+00 -.40761326E+04 1.00000000
    5 0.97423839E+04 0.27318695E+00 -.17166137E+04 1.00000000
