 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/Steele_Wall/                                                                   
 inputformat: Towhee         
 random_luxlevel:            3
 random_allow_restart:  T
 ensemble: uvt                           
 temperature:  77.0000    
 nmolty:            1
 nmolectyp:          800
 chempot: -10.1051    
 numboxes:            1
 stepstyle: moves   
 nstep:         5000
 printfreq:          500
 blocksize:         1000
 moviefreq:         1000
 backupfreq:         1000
 runoutput: full                
Full output of updates and block averages
 pdb_output_freq:         1000
 loutdft:  F
 loutlammps:  F
 louthist:  T
 hist_label:            1
 hist_suffix: d
 hist_nequil:           10
 histcalcfreq:          200
 histdumpfreq:          400
 pressurefreq:         1000
 trmaxdispfreq:          100
 volmaxdispfreq:        10000
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_Last1993                                                          
 classical_potential: Lennard-Jones                 
 READCLASSICAL: pot_num:     1 potential name: Lennard-Jones                 
 classical_mixrule: Geometric                     
 lshift:  F
 ltailc:  T
 rmin:  1.00000    
 rcut:  10.0000    
 rcutin:  10.0000    
 electrostatic_form: none                                              
 Setting up force field parameters from files
 opening forcefield file:    1
 Geometric Mixing rules
 Geometric mean of all nonbond coefficients
default max_bond_length:  3.00
 nfield:            3
Field:     1 fieldtype: Hard Wall           
 hrdbox:            1
 hrdxyz: z          
 hrdcen:  0.00000    
 hrdrad:  5.00000    
 hrd_repulsion_style: centers    
 Centers of all atoms are excluded from the hard wall
 hrd_energy_type: infinite   
 Infinitely high energy inside of wall
Field:     2 fieldtype: Steele Wall         
 steele box:            1
 steele xyz: z          
 steele surface:  5.00000    
 steele dir:            1
 steele cutoff:  40.0000    
 steele shift:  F
 steele delta:  3.35000    
 steele rho_s:  1.14000    
 steele ntype:            1
type:   1 steele name:N2        
type:   1 sigma_sf:   3.49400
type:   1 epsilon_sf:  53.22000
Field:     3 fieldtype: Steele Wall         
 steele box:            1
 steele xyz: z          
 steele surface:  45.0000    
 steele dir:           -1
 steele cutoff:  40.0000    
 steele shift:  F
 steele delta:  3.35000    
 steele rho_s: 0.114000    
 steele ntype:            1
type:   1 steele name:N2        
type:   1 sigma_sf:   3.49400
type:   1 epsilon_sf:  53.22000
 No solvation model used
 linit:  T
 initboxtype: dimensions          
initstyle Box:    1
 full cbmc           
Box:  1 initlattice: simple cubic        
Box:  1 initmol:         1
Box:  1 inix,iniy,iniz:         1          1          1
Box idim hmatrix:    1 1   30.00000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   30.00000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   50.00000
 pmuvtcbswap: 0.200000    
 pmuvtcbmt:  1.00000    
 pm1boxcbswap:  0.00000    
 pm1cbswmt:  1.00000    
 pmavb1:  0.00000    
 pmavb1in: 0.500000    
 pmavb1mt:  1.00000    
moltyp:  1 pmavb1ct: 1.000000
 avb1rad:  1.00000    
 pmavb2:  0.00000    
 pmavb2in: 0.500000    
 pmavb2mt:  1.00000    
moltyp:  1 pmavb2ct: 1.000000
 avb2rad:  1.00000    
 pmavb3:  0.00000    
 pmavb3mt:  1.00000    
moltyp:  1 pmavb3ct: 1.000000
 avb3rad:  1.00000    
 pmcb:  0.00000    
 pmcbmt:  1.00000    
 pmall: 0.500000    
 pmback:  0.00000    
 pmbkmt:  1.00000    
 pmpivot:  0.00000    
 pmpivmt:  1.00000    
 pmconrot:  0.00000    
 pmcrmt:  1.00000    
 pmcrback:  0.00000    
 pmcrbmt:  1.00000    
 pmplane:  0.00000    
 pmplanebox:  1.00000    
 planewidth:  1.00000    
 pmrow:  0.00000    
 pmrowbox:  1.00000    
 rowwidth:  1.00000    
 pmtraat:  0.00000    
 pmtamt:  1.00000    
 rmtraa: 0.500000    
 tatraa: 0.500000    
 pmtracm: 0.600000    
 pmtcmt:  1.00000    
 rmtrac: 0.500000    
 tatrac: 0.500000    
 pmrotate:  1.00000    
 pmromt:  1.00000    
 rmrot: 0.500000E-01
 tarot: 0.500000    
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: default ideal                 
 input_style: basic connectivity map                            
 nunit:            1
 nmaxcbmc:            1
 lpdbnames:  F
   using the Last1993   force field
 charge_assignment: manual                        
   Building the input file for molecule type:     1
unit:    1 name:N2         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
   No Bond Types
Angle Types
   No Angle Types
Torsion Types
   No Torsion Types
Improper Torsion Types
   No Improper Types
 Grand Canonical ensemble
 3-dimensional periodic box
 Additional Center-of-Mass cutoff
 Dual Cutoff Configurational-bias Monte Carlo
 Coupled-decoupled Configurational-bias MC
 External fields specified

Molecular mass for molecule type     1 is    28.0140 g/mol
 Calling initconf
 RANLUX LUXURY LEVEL SET BY RLUXGO : 3     P= 223
 RANLUX INITIALIZED BY RLUXGO FROM SEEDS     1302002           0           0
 Testing random number generator
    0.354084  0.719681  0.403250  0.706761  0.174308
Box idim hinverse:    1 1    0.03333    0.00000    0.00000
Box idim hinverse:    1 2    0.00000    0.03333    0.00000
Box idim hinverse:    1 3    0.00000    0.00000    0.02000
INITCONF: building template for molecule type:    1
Initial Structure Growth Trial:    1
 Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
Lennard-Jones 12-6 potential
    with tail corrections
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 N2            1 N2             3.5720    93.9800     0.0000     0.0000     0.0000

Number of MC moves:                 5000
Number of molecules:                  800
Temperature [K]:        77.00000

Initial Energies for Box     1
Total molecules in this box          1
Molecules of type   1 :          1
 total vibration            0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle                0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [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             -0.036 [K]        -0.00007 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.          -0.036 [K]        -0.00007 [kcal/mol]
 external field           -39.716 [K]        -0.07892 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical           -39.75268323 [K]        -0.0789971619 [kcal/mol]
 initial virial pressure in box  1 =          23.60

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

Move       Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             47.        35.   0.744681
         Rotate            35.        35.   0.100000
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             34.        25.   1.095119
         Rotate            43.        43.   0.200000
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             37.        21.   1.243108
         Rotate            43.        43.   0.400000
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             34.        23.   1.681852
         Rotate            45.        45.   0.800000
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             40.        18.   1.513667
         Rotate            41.        41.   1.600000
       500 B: 1 -0.1892E+06  0.4500E+05         23.6    52
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             31.        16.   1.562495
         Rotate            45.        45.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             46.        21.   1.426626
         Rotate            38.        38.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             42.        20.   1.358691
         Rotate            40.        40.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             41.        16.   1.060442
         Rotate            47.        47.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             37.        23.   1.318387
         Rotate            49.        49.   3.141593
      1000 B: 1 -0.2983E+06  0.4500E+05      11081.4    88
Block Averages (BA) for block     1
BA Box: 1 Volume [A^3] 0.45000000E+05
BA Box: 1 V^2 [A^6] 0.20250000E+10
BA Box: 1 Specific density [g/ml] 0.50441157E-01
BA Box: 1 Virial Pressure      [kPa] 0.11081442E+05
BA Box: 1 Total Classical -.17076602E+06
BA Box: 1 Inter vdw       -.12085891E+04
BA Box: 1 Angle           0.00000000E+00
BA Box: 1 Torsion         0.00000000E+00
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  -.16955743E+06
BA Box: 1 Vibration       0.00000000E+00
BA Box: 1 Coulomb         0.00000000E+00
BA Box: 1 Tail vdw        -.11341219E+03
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 -.11194318E+05
BA Box: 1 Number density [nm-3] Type   1 0.10843111E+01
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.82898622E+04
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.10643634E+05
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.14828198E+05
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.64385512E+03
BA Box: 1 Stress Tensor Virial S_xz          [kPa] -.35027114E+03
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.29532959E+04
BA Box: 1 Stress Tensor Virial P_tail        [kPa] -.17245612E+03
BA Box: 1 Radius of Gyration Type:  1        0.00000
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             42.        27.   1.695069
         Rotate            42.        42.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             41.        23.   1.901785
         Rotate            41.        41.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             37.        21.   2.158783
         Rotate            42.        42.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             44.        24.   2.355036
         Rotate            35.        35.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             34.        16.   2.216504
         Rotate            39.        39.   3.141593
      1500 B: 1 -0.4375E+06  0.4500E+05      11081.4   144
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             35.        11.   1.393231
         Rotate            39.        39.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             45.        23.   1.424192
         Rotate            39.        39.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             43.        24.   1.589796
         Rotate            39.        39.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             39.        26.   2.119728
         Rotate            38.        38.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             46.        15.   1.382431
         Rotate            37.        37.   3.141593
      2000 B: 1 -0.4888E+06  0.4500E+05      28089.2   188
Block Averages (BA) for block     2
BA Box: 1 Volume [A^3] 0.45000000E+05
BA Box: 1 V^2 [A^6] 0.20250000E+10
BA Box: 1 Specific density [g/ml] 0.14575048E+00
BA Box: 1 Virial Pressure      [kPa] 0.28089159E+05
BA Box: 1 Total Classical -.41062736E+06
BA Box: 1 Inter vdw       -.10419382E+05
BA Box: 1 Angle           0.00000000E+00
BA Box: 1 Torsion         0.00000000E+00
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  -.40020797E+06
BA Box: 1 Vibration       0.00000000E+00
BA Box: 1 Coulomb         0.00000000E+00
BA Box: 1 Tail vdw        -.75596738E+03
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 -.10897765E+05
BA Box: 1 Number density [nm-3] Type   1 0.31331333E+01
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.33393509E+05
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.30793986E+05
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.22441279E+05
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.44449344E+04
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.12286771E+05
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.17868794E+04
BA Box: 1 Stress Tensor Virial P_tail        [kPa] -.78709829E+03
BA Box: 1 Radius of Gyration Type:  1        0.00000
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             49.        25.   1.410644
         Rotate            37.        37.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             52.        29.   1.573410
         Rotate            36.        36.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             46.        25.   1.710229
         Rotate            31.        31.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             44.        20.   1.554753
         Rotate            42.        42.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             36.        17.   1.468378
         Rotate            40.        40.   3.141593
      2500 B: 1 -0.5401E+06  0.4500E+05      28089.2   231
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             47.        25.   1.562105
         Rotate            37.        37.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             42.        20.   1.487719
         Rotate            37.        37.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             49.        29.   1.760973
         Rotate            37.        37.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             37.        15.   1.427816
         Rotate            36.        36.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             50.        24.   1.370703
         Rotate            38.        38.   3.141593
      3000 B: 1 -0.5746E+06  0.4500E+05      51979.5   271
Block Averages (BA) for block     3
BA Box: 1 Volume [A^3] 0.45000000E+05
BA Box: 1 V^2 [A^6] 0.20250000E+10
BA Box: 1 Specific density [g/ml] 0.23735896E+00
BA Box: 1 Virial Pressure      [kPa] 0.51979505E+05
BA Box: 1 Total Classical -.53060536E+06
BA Box: 1 Inter vdw       -.24463897E+05
BA Box: 1 Angle           0.00000000E+00
BA Box: 1 Torsion         0.00000000E+00
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  -.50614146E+06
BA Box: 1 Vibration       0.00000000E+00
BA Box: 1 Coulomb         0.00000000E+00
BA Box: 1 Tail vdw        -.19361529E+04
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 -.10962723E+05
BA Box: 1 Number density [nm-3] Type   1 0.51024000E+01
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.67532679E+05
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.66170874E+05
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.27141476E+05
BA Box: 1 Stress Tensor Virial S_xy          [kPa] -.42940143E+04
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.12013413E+05
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.15142283E+05
BA Box: 1 Stress Tensor Virial P_tail        [kPa] -.16355049E+04
BA Box: 1 Radius of Gyration Type:  1        0.00000
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             42.        25.   1.631790
         Rotate            36.        36.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             40.        18.   1.468611
         Rotate            41.        41.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             38.        21.   1.623201
         Rotate            44.        44.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             51.        20.   1.273099
         Rotate            35.        35.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             42.        27.   1.636842
         Rotate            44.        44.   3.141593
      3500 B: 1 -0.6175E+06  0.4500E+05      51979.5   306
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             45.        25.   1.818713
         Rotate            36.        36.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             48.        21.   1.591374
         Rotate            35.        35.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             41.        13.   1.009164
         Rotate            33.        33.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             34.        17.   1.009164
         Rotate            48.        48.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             30.        14.   0.941886
         Rotate            47.        47.   3.141593
      4000 B: 1 -0.6667E+06  0.4500E+05      81110.7   345
Block Averages (BA) for block     4
BA Box: 1 Volume [A^3] 0.45000000E+05
BA Box: 1 V^2 [A^6] 0.20250000E+10
BA Box: 1 Specific density [g/ml] 0.31782146E+00
BA Box: 1 Virial Pressure      [kPa] 0.81110698E+05
BA Box: 1 Total Classical -.61951641E+06
BA Box: 1 Inter vdw       -.29503830E+05
BA Box: 1 Angle           0.00000000E+00
BA Box: 1 Torsion         0.00000000E+00
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  -.59001258E+06
BA Box: 1 Vibration       0.00000000E+00
BA Box: 1 Coulomb         0.00000000E+00
BA Box: 1 Tail vdw        -.34481359E+04
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 -.98422704E+04
BA Box: 1 Number density [nm-3] Type   1 0.68320667E+01
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.10608799E+06
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.93249501E+05
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.51946533E+05
BA Box: 1 Stress Tensor Virial S_xy          [kPa] -.98220453E+03
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.79050978E+04
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.12513866E+05
BA Box: 1 Stress Tensor Virial P_tail        [kPa] -.26506444E+04
BA Box: 1 Radius of Gyration Type:  1        0.00000
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             43.        26.   1.139025
         Rotate            37.        37.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             37.        19.   1.169810
         Rotate            43.        43.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             43.        24.   1.305834
         Rotate            37.        37.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             41.        16.   1.019188
         Rotate            41.        41.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             42.        24.   1.164786
         Rotate            35.        35.   3.141593
      4500 B: 1 -0.7071E+06  0.4500E+05      81110.7   380
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             51.        24.   1.096269
         Rotate            33.        33.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             38.        17.   0.980872
         Rotate            39.        39.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             38.        22.   1.135747
         Rotate            45.        45.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             37.        20.   1.227834
         Rotate            43.        43.   3.141593
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             37.        16.   1.061911
         Rotate            42.        42.   3.141593
      5000 B: 1 -0.7268E+06  0.4500E+05      99034.4   403
Block Averages (BA) for block     5
BA Box: 1 Volume [A^3] 0.45000000E+05
BA Box: 1 V^2 [A^6] 0.20250000E+10
BA Box: 1 Specific density [g/ml] 0.39116551E+00
BA Box: 1 Virial Pressure      [kPa] 0.99034445E+05
BA Box: 1 Total Classical -.70368227E+06
BA Box: 1 Inter vdw       -.59588130E+05
BA Box: 1 Angle           0.00000000E+00
BA Box: 1 Torsion         0.00000000E+00
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  -.64409414E+06
BA Box: 1 Vibration       0.00000000E+00
BA Box: 1 Coulomb         0.00000000E+00
BA Box: 1 Tail vdw        -.52099009E+04
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 -.93806530E+04
BA Box: 1 Number density [nm-3] Type   1 0.84087111E+01
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.11607185E+06
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.12611415E+06
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.65767701E+05
BA Box: 1 Stress Tensor Virial S_xy          [kPa] -.17157844E+03
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.60946648E+04
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.87053359E+04
BA Box: 1 Stress Tensor Virial P_tail        [kPa] -.36167906E+04
BA Box: 1 Radius of Gyration Type:  1        0.00000

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

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)      30.00000       0.00000       0.00000
  hmatrix(2,x)       0.00000      30.00000       0.00000
  hmatrix(3,x)       0.00000       0.00000      50.00000

* Grand Canonical Ensemble SWAP Moves *
Molecule type:     1
  From box  1 to box  0 Attempted:     470 Grown:     470 Accepted:       1
  From box  0 to box  1 Attempted:     483 Grown:     483 Accepted:     403

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:           2065. Accepted:           1066. Accepted:  51.622 %

* Rotation Moves *
Molecule:  1 Box: 1 Attempts:           1982. Accepted:           1982. Accepted: 100.000 %

Final Energies for Box     1
Total molecules in this box        403
Molecules of type   1 :        403
 total vibration            0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle                0.000 [K]         0.00000 [kcal/mol]
    regular                 0.000 [K]         0.00000 [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         -71966.318 [K]      -143.01261 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond     -66068.117 [K]      -131.29161 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.       -5898.200 [K]       -11.72100 [kcal/mol]
 external field       -654881.170 [K]     -1301.39024 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical           -726847.4871 [K]         -1444.402842 [kcal/mol]
Averages               Units Type       Box  1
 Volume                 nm^3       0.45000E+02
 Volume^2               nm^6       0.20250E+04
 Molecule Number                1      221.046
 Molar Volume         ml/mol       0.12260E+03
 Specific Density       g/ml        0.22850752
 Number Density         nm-3    1      4.91212
 Mole Fraction                  1    1.0000000
 Radius of Gyration        A    1    0.0000000
 Virial Pressure         kPa       0.54259E+05
 Virial S_xx             kPa       0.66275E+05
 Virial S_yy             kPa       0.65394E+05
 Virial S_zz             kPa       0.36425E+05
 Virial S_xy             kPa       -.71802E+02
 Virial S_xz             kPa       0.75899E+04
 Virial S_yz             kPa       0.82203E+04
 Virial P_tail           kPa       -.17725E+04
 Virial p_i <x_i><p_v>   kPa    1  0.54259E+05
 Ideal Pressure          kPa       0.52236E+04
 Ideal p_i <N/V>kT       kPa    1  0.52236E+04
 Total Classical           K       -0.4870E+06
 Inter vdw                 K       -0.2504E+05
 Angle                     K        0.0000E+00
 Torsion                   K        0.0000E+00
 Intra vdw                 K        0.0000E+00
 External Field            K       -0.4620E+06
 Vibration                 K        0.0000E+00
 Coulomb                   K        0.0000E+00
 Tail vdw                  K       -0.2293E+04
 Solvation                 K        0.0000E+00
 u (Density)               K    1     -635.359
 u (NVT Insertion)         K    1   -10347.306
 u (NpT Insertion)         K    1   -10347.306
 u (Den. + NVT Insert)     K    1   -10982.665
 u (Den. + NpT Insert)     K    1   -10982.665
 u (Gibbs Total)           K    1   -11067.956
 G: Sum{<u_i><N_i>}   kJ/mol       -0.2034E+05
 U                    kJ/mol       -0.4049E+04
 pV: <p><V>           kJ/mol        0.1470E+04
 H: <U> + <p><V>      kJ/mol       -0.2579E+04
 H: <U + pV>          kJ/mol       -0.3111E+04
 S: (<H> - <G>)/T   kJ/K mol        0.2307E+03
 Z: <p><V>/<N>RT                     10.387202

Block Averages (  5 blocks) Units Type Box Average      Standard Deviation
 Specific Density            g/ml        1  0.22851E+00  0.12089E+00
 Virial Pressure              kPa        1  0.54259E+05  0.32497E+05
 Virial S_xx                  kPa        1  0.66275E+05  0.41255E+05
 Virial S_yy                  kPa        1  0.65394E+05  0.41613E+05
 Virial S_zz                  kPa        1  0.36425E+05  0.19236E+05
 Virial S_xy                  kPa        1 -0.71802E+02  0.28135E+04
 Virial S_xz                  kPa        1  0.75899E+04  0.46262E+04
 Virial S_yz                  kPa        1  0.82203E+04  0.52099E+04
 Virial P_tail                kPa        1 -0.17725E+04  0.12428E+04
 Total Classical                K        1 -0.48704E+06  0.18561E+06
 Inter vdw                      K        1 -0.25037E+05  0.19978E+05
 Angle                          K        1  0.00000E+00  0.00000E+00
 Torsion                        K        1  0.00000E+00  0.00000E+00
 Intra vdw                      K        1  0.00000E+00  0.00000E+00
 External Field                 K        1 -0.46200E+06  0.16783E+06
 Vibration                      K        1  0.00000E+00  0.00000E+00
 Coulomb                        K        1  0.00000E+00  0.00000E+00
 Tail vdw                       K        1 -0.22927E+04  0.18484E+04
 Solvation                      K        1  0.00000E+00  0.00000E+00
 u (Gibbs Total)                K    1   1   -10455.546      711.347
 u (NpT Insertion)              K    1   1    -9807.062      671.424
 u (NVT Insertion)              K    1   1    -9807.062      671.424
 Number Density              nm-3    1   1  0.49121E+01  0.25987E+01
 Mole Fraction                       1   1    1.0000000    0.0000000
 Molarity                       M    1   1  0.81597E+01  0.43167E+01
 Radius of Gyration             A    1   1      0.00000      0.00000

 -----block averages ------
Box:    1
Block Energy         Density        Virial Press.  Mol fracs
    1 -.17076602E+06 0.50441157E-01 0.11081442E+05 1.00000000
    2 -.41062736E+06 0.14575048E+00 0.28089159E+05 1.00000000
    3 -.53060536E+06 0.23735896E+00 0.51979505E+05 1.00000000
    4 -.61951641E+06 0.31782146E+00 0.81110698E+05 1.00000000
    5 -.70368227E+06 0.39116551E+00 0.99034445E+05 1.00000000
