 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: current directory
 inputformat: Towhee         
 random_luxlevel:            3
 random_allow_restart:  T
 ensemble: uvt                           
 temperature:  256.000    
 nmolty:            2
 nmolectyp:            1          200
 chempot:  0.00000     737.579    
 numboxes:            1
 stepstyle: moves   
 nstep:          100
 printfreq:           10
 blocksize:           20
 moviefreq:       100000
 backupfreq:         1000
 runoutput: full                
Full output of updates and block averages
 pdb_output_freq:       100000
 louthist:  T
 hist_label:            1
 hist_suffix: d
 hist_nequil:           10
 histcalcfreq:            5
 histdumpfreq:           10
 pressurefreq:           20
 trmaxdispfreq:         1000
 volmaxdispfreq:         1000
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_Walt2001                                                          
 classical_potential: Lennard-Jones                 
 READCLASSICAL: pot_num:     1 potential name: Lennard-Jones                 
 classical_mixrule: Explicit                      
 lshift:  F
 ltailc:  T
 rmin:  1.00000    
 rcut:  9.50000    
 rcutin:  5.00000    
 electrostatic_form: coulomb                                           
 coulombstyle: ewald_fixed_kmax    
 kalp:  5.60000    
 kmax:            5
 dielect:  1.00000    
 Setting up force field parameters from files
 opening forcefield file:    1
 Explicit declaration of Cross Terms
 Please check the forcefield file carefully
default max_bond_length:  3.00
 No solvation model used
 linit:  T
 initboxtype: dimensions          
initstyle Box:    1
 nanotube             full cbmc           
Box:  1 initlattice: simple cubic         simple cubic        
Box:  1 initmol:         1          0
Box:  1 inix,iniy,iniz:         5          5          5
Box idim hmatrix:    1 1   25.00000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   25.00000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   25.00000
 pmuvtcbswap: 0.250000    
 pmuvtcbmt:  0.00000     1.00000    
 pm1boxcbswap:  0.00000    
 pm1cbswmt:  0.00000     1.00000    
 pmavb1:  0.00000    
 pmavb1in: 0.500000    
 pmavb1mt:  1.00000     1.00000    
moltyp:  1 pmavb1ct: 1.000000  1.000000
moltyp:  2 pmavb1ct: 1.000000  1.000000
 avb1rad:  5.00000    
 pmavb2:  0.00000    
 pmavb2in: 0.500000    
 pmavb2mt:  1.00000     1.00000    
moltyp:  1 pmavb2ct: 1.000000  1.000000
moltyp:  2 pmavb2ct: 1.000000  1.000000
 avb2rad:  5.00000    
 pmavb3:  0.00000    
 pmavb3mt:  1.00000     1.00000    
moltyp:  1 pmavb3ct: 1.000000  1.000000
moltyp:  2 pmavb3ct: 1.000000  1.000000
 avb3rad:  5.00000    
 pmcb: 0.500000    
 pmcbmt:  0.00000     1.00000    
 pmall:  0.00000     0.00000    
 pmback:  0.00000    
 pmbkmt:  0.00000     1.00000    
 pmpivot:  0.00000    
 pmpivmt:  0.00000     1.00000    
 pmconrot:  0.00000    
 pmcrmt:  0.00000     1.00000    
 pmcrback:  0.00000    
 pmcrbmt:  0.00000     1.00000    
 pmplane:  0.00000    
 pmplanebox:  1.00000    
 planewidth:  3.00000    
 pmrow:  0.00000    
 pmrowbox:  1.00000    
 rowwidth:  3.00000    
 pmtraat:  0.00000    
 pmtamt:  1.00000     0.00000    
 rmtraa: 0.500000    
 tatraa: 0.500000    
 pmtracm: 0.750000    
 pmtcmt: 0.100000     1.00000    
 rmtrac: 0.500000    
 tatrac: 0.500000    
 pmrotate:  1.00000    
 pmromt: 0.100000     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: nanotube builder                                  
Building the nanotube input file for molecule type:    1
 forcefield: Walt2001  
 atomname: C         
qqatom:   0.00000
 nanotube_n:           16
 nanotube_m:            0
 nanotube_ncells:            5
nanotube_bondlength:   1.41800
nanotube unit cell length:   4.25400
nanotube radius:   6.25427
nanotube unit cell atoms:   64
nanotube total atoms:  320
 input_style: basic connectivity map                            
 nunit:            3
 nmaxcbmc:            3
 lpdbnames:  F
   using the Walt2001   force field
 charge_assignment: bond increment                
   Building the input file for molecule type:     2
unit:    1 name:H         
unit:    2 name:O         
unit:    3 name:H         
Charges assigned for Molecule Type:    2
Unit:    1 nbname: H          Charge:    0.41000
Unit:    2 nbname: O          Charge:   -0.82000
Unit:    3 nbname: H          Charge:    0.41000
Total charge for Molecule Type:    2 is:    0.00000
 Verifying input structures are consistent
Determining CBMC bond distributions
 Determining cyclic subunits for molecule type          1
 Determining cyclic subunits for molecule type          2
Default total charge on molecule   1 is   0.00000
Default total charge on molecule   2 is   0.00000
Total charge in the simulation system:   0.00000
Bond Types
Type:      1 Style: Morse  u(r) = k1 * {exp[k2(r-d)] - 1}^2
          d: 1.4180 k1:    57598.1 k2:       -2.2
Type:      2 Style: Standard Harmonic Length: 1.0000 Constant:   278849.9
Angle Types
Type:   1 Style: Harmonic Cosine Angle:    120.000 Constant:    33808.4
Type:   2 Style: Standard Harmonic  Angle:    109.470 Constant:    23032.0
Torsion Types
Type:    1 Style: K[1 - Cos(2 phi)]
          K:   1510.613
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
 Coulombic inter- and intra-molecular interactions
     with an Ewald sum 
     including the real-space terms up to half the shortest box length

Molecular mass for molecule type     1 is  3843.5200 g/mol
Molecular mass for molecule type     2 is    18.0148 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    0.04000    0.00000    0.00000
Box idim hinverse:    1 2    0.00000    0.04000    0.00000
Box idim hinverse:    1 3    0.00000    0.00000    0.04000
Box:     1 Initial calp:    0.22400
Box:     1 Initial kmax:     5
 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 C             1 C              3.8510    52.8714     0.0000     0.0000     0.0000
   1 C             2 O              3.1900    37.5969     0.0000     0.0000     0.0000
   1 C             3 H              1.0000     0.0000     0.0000     0.0000     0.0000
   2 O             2 O              3.1660    78.2007     0.0000     0.0000     0.0000
   2 O             3 H              1.0000     0.0000     0.0000     0.0000     0.0000
   3 H             3 H              1.0000     0.0000     0.0000     0.0000     0.0000

Number of MC moves:                  100
Number of molecules:                  201
Temperature [K]:       256.00000

Initial Energies for Box     1
Total molecules in this box          1
Molecules of type   1 :          1
Molecules of type   2 :          0
 total vibration          232.029 [K]         0.46109 [kcal/mol]
    regular               232.029 [K]         0.46109 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle             2378.308 [K]         4.72621 [kcal/mol]
    regular              2378.308 [K]         4.72621 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion         219158.893 [K]       435.51602 [kcal/mol]
    regular            219158.893 [K]       435.51602 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond        1337388.058 [K]      2657.67874 [kcal/mol]
    intramolecular    1348414.798 [K]      2679.59125 [kcal/mol]
    2-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.      -11026.740 [K]       -21.91251 [kcal/mol]
 total coulombic            0.000 [K]         0.00000 [kcal/mol]
    real space              0.000 [K]         0.00000 [kcal/mol]
      intramolec.           0.000 [K]         0.00000 [kcal/mol]
      intermolec.           0.000 [K]         0.00000 [kcal/mol]
    self                    0.000 [K]         0.00000 [kcal/mol]
    correction              0.000 [K]         0.00000 [kcal/mol]
    recip sum               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           1559157.2873 [K]          3098.382063 [kcal/mol]
 initial virial pressure in box  1 =      -19231.91

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

Move       Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules
        10 B: 1  0.1559E+07  0.1562E+05     -19231.9     1    1
        20 B: 1  0.1559E+07  0.1562E+05     -19042.0     1    1
Block Averages (BA) for block     1
BA Box: 1 Volume [A^3] 0.15625000E+05
BA Box: 1 V^2 [A^6] 0.24414062E+09
BA Box: 1 Specific density [g/ml] 0.41019775E+00
BA Box: 1 Virial Pressure      [kPa] -.19041994E+05
BA Box: 1 Total Classical 0.15593054E+07
BA Box: 1 Inter vdw       -.11042031E+05
BA Box: 1 Angle           0.24904947E+04
BA Box: 1 Torsion         0.21915889E+06
BA Box: 1 Intra vdw       0.13484148E+07
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.28840457E+03
BA Box: 1 Coulomb         -.51763893E+01
BA Box: 1 Tail vdw        -.11041049E+05
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   2 0.11311355E+03
BA Box: 1 Number density [nm-3] Type   1 0.64000000E-01
BA Box: 1 Number density [nm-3] Type   2 0.57600000E-01
BA Box: 1 Mol Fraction Type   1 0.55000000E+00
BA Box: 1 Mol Fraction Type   2 0.45000000E+00
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.44553295E+03
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.44839376E+03
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.43867771E+03
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.60039232E+03
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.59225206E+03
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.59170590E+03
BA Box: 1 Stress Tensor Virial P_tail        [kPa] -.19486196E+05
BA Box: 1 Radius of Gyration Type:  1        8.77170
BA Box: 1 Radius of Gyration Type:  2        0.32826
        30 B: 1  0.1559E+07  0.1562E+05     -19042.0     1    1
        40 B: 1  0.1559E+07  0.1562E+05     -19174.8     1    1
Block Averages (BA) for block     2
BA Box: 1 Volume [A^3] 0.15625000E+05
BA Box: 1 V^2 [A^6] 0.24414062E+09
BA Box: 1 Specific density [g/ml] 0.41048493E+00
BA Box: 1 Virial Pressure      [kPa] -.19174776E+05
BA Box: 1 Total Classical 0.15592674E+07
BA Box: 1 Inter vdw       -.11295542E+05
BA Box: 1 Angle           0.24479467E+04
BA Box: 1 Torsion         0.21915889E+06
BA Box: 1 Intra vdw       0.13484148E+07
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.55003839E+03
BA Box: 1 Coulomb         -.87179012E+01
BA Box: 1 Tail vdw        -.11043438E+05
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   2 -.27211907E+02
BA Box: 1 Number density [nm-3] Type   1 0.64000000E-01
BA Box: 1 Number density [nm-3] Type   2 0.67200000E-01
BA Box: 1 Mol Fraction Type   1 0.49166667E+00
BA Box: 1 Mol Fraction Type   2 0.50833333E+00
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.18129924E+03
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.17899493E+03
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.57396458E+03
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.84657812E+03
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.66327744E+03
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.50261670E+03
BA Box: 1 Stress Tensor Virial P_tail        [kPa] -.19486196E+05
BA Box: 1 Radius of Gyration Type:  1        8.77170
BA Box: 1 Radius of Gyration Type:  2        0.33264
        50 B: 1  0.1559E+07  0.1562E+05     -19174.8     1    3
        60 B: 1  0.1559E+07  0.1562E+05     -11448.4     1    4
Block Averages (BA) for block     3
BA Box: 1 Volume [A^3] 0.15625000E+05
BA Box: 1 V^2 [A^6] 0.24414062E+09
BA Box: 1 Specific density [g/ml] 0.41373966E+00
BA Box: 1 Virial Pressure      [kPa] -.11448442E+05
BA Box: 1 Total Classical 0.15590285E+07
BA Box: 1 Inter vdw       -.11987484E+05
BA Box: 1 Angle           0.27376099E+04
BA Box: 1 Torsion         0.21915889E+06
BA Box: 1 Intra vdw       0.13484148E+07
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.70522766E+03
BA Box: 1 Coulomb         -.56357772E+00
BA Box: 1 Tail vdw        -.11070765E+05
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   2 -.11996263E+03
BA Box: 1 Number density [nm-3] Type   1 0.64000000E-01
BA Box: 1 Number density [nm-3] Type   2 0.17600000E+00
BA Box: 1 Mol Fraction Type   1 0.30333333E+00
BA Box: 1 Mol Fraction Type   2 0.69666667E+00
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.55083421E+04
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.11486811E+05
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.73739806E+04
BA Box: 1 Stress Tensor Virial S_xy          [kPa] -.48841796E+04
BA Box: 1 Stress Tensor Virial S_xz          [kPa] -.35134858E+04
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.10238769E+05
BA Box: 1 Stress Tensor Virial P_tail        [kPa] -.19571486E+05
BA Box: 1 Radius of Gyration Type:  1        8.77170
BA Box: 1 Radius of Gyration Type:  2        0.33110
        70 B: 1  0.1559E+07  0.1562E+05     -11448.4     1    4
        80 B: 1  0.1559E+07  0.1562E+05     -14386.3     1    4
Block Averages (BA) for block     4
BA Box: 1 Volume [A^3] 0.15625000E+05
BA Box: 1 V^2 [A^6] 0.24414062E+09
BA Box: 1 Specific density [g/ml] 0.41613284E+00
BA Box: 1 Virial Pressure      [kPa] -.14386289E+05
BA Box: 1 Total Classical 0.15590273E+07
BA Box: 1 Inter vdw       -.12438582E+05
BA Box: 1 Angle           0.29437349E+04
BA Box: 1 Torsion         0.21915889E+06
BA Box: 1 Intra vdw       0.13484148E+07
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.96911759E+03
BA Box: 1 Coulomb         -.20613681E+02
BA Box: 1 Tail vdw        -.11090923E+05
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   2 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.64000000E-01
BA Box: 1 Number density [nm-3] Type   2 0.25600000E+00
BA Box: 1 Mol Fraction Type   1 0.20000000E+00
BA Box: 1 Mol Fraction Type   2 0.80000000E+00
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.16608976E+04
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.71688339E+04
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.67258611E+04
BA Box: 1 Stress Tensor Virial S_xy          [kPa] -.57065301E+03
BA Box: 1 Stress Tensor Virial S_xz          [kPa] -.91427906E+03
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.77281485E+04
BA Box: 1 Stress Tensor Virial P_tail        [kPa] -.19571486E+05
BA Box: 1 Radius of Gyration Type:  1        8.77170
BA Box: 1 Radius of Gyration Type:  2        0.33036
        90 B: 1  0.1559E+07  0.1562E+05     -14386.3     1    5
       100 B: 1  0.1560E+07  0.1562E+05     -18142.1     1    4
Block Averages (BA) for block     5
BA Box: 1 Volume [A^3] 0.15625000E+05
BA Box: 1 V^2 [A^6] 0.24414062E+09
BA Box: 1 Specific density [g/ml] 0.41632429E+00
BA Box: 1 Virial Pressure      [kPa] -.18142137E+05
BA Box: 1 Total Classical 0.15593674E+07
BA Box: 1 Inter vdw       -.12547514E+05
BA Box: 1 Angle           0.27710742E+04
BA Box: 1 Torsion         0.21915889E+06
BA Box: 1 Intra vdw       0.13484148E+07
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.16850845E+04
BA Box: 1 Coulomb         -.11489065E+03
BA Box: 1 Tail vdw        -.11092562E+05
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   2 0.17349174E+03
BA Box: 1 Number density [nm-3] Type   1 0.64000000E-01
BA Box: 1 Number density [nm-3] Type   2 0.26240000E+00
BA Box: 1 Mol Fraction Type   1 0.19833333E+00
BA Box: 1 Mol Fraction Type   2 0.80166667E+00
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.13386503E+04
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.19477125E+04
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.10016846E+04
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.78030030E+03
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.73782733E+03
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.21588210E+04
BA Box: 1 Stress Tensor Virial P_tail        [kPa] -.19571486E+05
BA Box: 1 Radius of Gyration Type:  1        8.77170
BA Box: 1 Radius of Gyration Type:  2        0.33159

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

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)      25.00000       0.00000       0.00000
  hmatrix(2,x)       0.00000      25.00000       0.00000
  hmatrix(3,x)       0.00000       0.00000      25.00000

* Grand Canonical Ensemble SWAP Moves *
Molecule type:     1
Molecule type:     2
  From box  1 to box  0 Attempted:      20 Grown:      20 Accepted:       3
  From box  0 to box  1 Attempted:      11 Grown:      11 Accepted:       7

* Configurational-Bias REGROWTH Moves *
 Molecule type:    2 Box:    1
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        1         9         9         9    100.00    100.00
        2        15        15        14    100.00     93.33

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:              1. Accepted:              1. Accepted: 100.000 %
Molecule:  2 Box: 1 Attempts:             25. Accepted:             22. Accepted:  88.000 %

* Rotation Moves *
Molecule:  1 Box: 1 Attempts:              2. Accepted:              0. Accepted:   0.000 %
Molecule:  2 Box: 1 Attempts:             16. Accepted:             16. Accepted: 100.000 %

Final Energies for Box     1
Total molecules in this box          5
Molecules of type   1 :          1
Molecules of type   2 :          4
 total vibration         1362.753 [K]         2.70808 [kcal/mol]
    regular              1362.753 [K]         2.70808 [kcal/mol]
    bond-bond(1-2)          0.000 [K]         0.00000 [kcal/mol]
 total angle             2994.350 [K]         5.95042 [kcal/mol]
    regular              2994.350 [K]         5.95042 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion         219158.893 [K]       435.51602 [kcal/mol]
    regular            219158.893 [K]       435.51602 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond        1336058.377 [K]      2655.03637 [kcal/mol]
    intramolecular    1348414.798 [K]      2679.59125 [kcal/mol]
    2-body nonbond      -1265.498 [K]        -2.51482 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.      -11090.923 [K]       -22.04006 [kcal/mol]
 total coulombic          -48.767 [K]        -0.09691 [kcal/mol]
    real space             -0.165 [K]        -0.00033 [kcal/mol]
      intramolec.           0.000 [K]         0.00000 [kcal/mol]
      intermolec.          -0.165 [K]        -0.00033 [kcal/mol]
    self               -85197.778 [K]      -169.30637 [kcal/mol]
    correction          84542.449 [K]       168.00409 [kcal/mol]
    recip sum             606.727 [K]         1.20570 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical           1559525.6065 [K]          3099.113993 [kcal/mol]
Averages               Units Type       Box  1
 Volume                 nm^3       0.15625E+02
 Volume^2               nm^6       0.24414E+03
 Molecule Number                1        1.000
 Molecule Number                2        2.560
 Molar Volume         ml/mol       0.26431E+04
 Specific Density       g/ml        0.41337590
 Number Density         nm-3    1      0.06400
 Number Density         nm-3    2      0.16384
 Mole Fraction                  1    0.3486667
 Mole Fraction                  2    0.6513333
 Radius of Gyration        A    1    8.7716992
 Radius of Gyration        A    2    0.3309528
 Virial Pressure         kPa       -.16439E+05
 Virial S_xx             kPa       0.18269E+04
 Virial S_yy             kPa       0.42461E+04
 Virial S_zz             kPa       0.32228E+04
 Virial S_xy             kPa       -.64551E+03
 Virial S_xz             kPa       -.48688E+03
 Virial S_yz             kPa       0.42440E+04
 Virial P_tail           kPa       -.19537E+05
 Virial p_i <x_i><p_v>   kPa    1  -.57316E+04
 Virial p_i <x_i><p_v>   kPa    2  -.10707E+05
 Ideal Pressure          kPa       0.80553E+03
 Ideal p_i <N/V>kT       kPa    1  0.22627E+03
 Ideal p_i <N/V>kT       kPa    2  0.57926E+03
 Total Classical           K        0.1559E+07
 Inter vdw                 K       -0.1186E+05
 Angle                     K        0.2678E+04
 Torsion                   K        0.2192E+06
 Intra vdw                 K        0.1348E+07
 External Field            K        0.0000E+00
 Vibration                 K        0.8396E+03
 Coulomb                   K       -0.2999E+02
 Tail vdw                  K       -0.1107E+05
 Solvation                 K        0.0000E+00
 u (Density)               K    2    -3274.696
 u (NVT Insertion)         K    2     3301.831
 u (NpT Insertion)         K    2     3301.831
 u (Den. + NVT Insert)     K    2       27.135
 u (Den. + NpT Insert)     K    2       27.135
 u (Gibbs Total)           K    2        9.373
 G: Sum{<u_i><N_i>}   kJ/mol        0.1995E+00
 U                    kJ/mol        0.1296E+05
 pV: <p><V>           kJ/mol       -0.1546E+03
 H: <U> + <p><V>      kJ/mol        0.1281E+05
 H: <U + pV>          kJ/mol        0.1281E+05
 S: (<H> - <G>)/T   kJ/K mol        0.5003E+02
 Z: <p><V>/<N>RT                    -20.407262

Block Averages (  5 blocks) Units Type Box Average      Standard Deviation
 Specific Density            g/ml        1  0.41338E+00  0.26414E-02
 Virial Pressure              kPa        1 -0.16439E+05  0.30424E+04
 Virial S_xx                  kPa        1  0.18269E+04  0.19202E+04
 Virial S_yy                  kPa        1  0.42461E+04  0.44095E+04
 Virial S_zz                  kPa        1  0.32228E+04  0.31370E+04
 Virial S_xy                  kPa        1 -0.64551E+03  0.21810E+04
 Virial S_xz                  kPa        1 -0.48688E+03  0.16328E+04
 Virial S_yz                  kPa        1  0.42440E+04  0.39940E+04
 Virial P_tail                kPa        1 -0.19537E+05  0.41784E+02
 Total Classical                K        1  0.15592E+07  0.14347E+03
 Inter vdw                      K        1 -0.11862E+05  0.60189E+03
 Angle                          K        1  0.26782E+04  0.18489E+03
 Torsion                        K        1  0.21916E+06  0.00000E+00
 Intra vdw                      K        1  0.13484E+07  0.00000E+00
 External Field                 K        1  0.00000E+00  0.00000E+00
 Vibration                      K        1  0.83957E+03  0.47694E+03
 Coulomb                        K        1 -0.29992E+02  0.42965E+02
 Tail vdw                       K        1 -0.11068E+05  0.22207E+02
 Solvation                      K        1  0.00000E+00  0.00000E+00
 u (Gibbs Total)                K    2   1       27.886      104.055
 u (NpT Insertion)              K    2   1     2677.656     1348.772
 u (NVT Insertion)              K    2   1     2677.656     1348.772
 Number Density              nm-3    1   1  0.64000E-01  0.00000E+00
 Number Density              nm-3    2   1  0.16384E+00  0.88297E-01
 Mole Fraction                       1   1    0.3486667    0.1467931
 Mole Fraction                       2   1    0.6513333    0.1467931
 Molarity                       M    1   1  0.10631E+00  0.00000E+00
 Molarity                       M    2   1  0.27216E+00  0.14667E+00
 Radius of Gyration             A    1   1      8.77170      0.00000
 Radius of Gyration             A    2   1      0.33079      0.00147

 -----block averages ------
Box:    1
Block Energy         Density        Virial Press.  Mol fracs
    1 0.15593054E+07 0.41019775E+00 -.19041994E+05 0.55000000 0.45000000
    2 0.15592674E+07 0.41048493E+00 -.19174776E+05 0.49166667 0.50833333
    3 0.15590285E+07 0.41373966E+00 -.11448442E+05 0.30333333 0.69666667
    4 0.15590273E+07 0.41613284E+00 -.14386289E+05 0.20000000 0.80000000
    5 0.15593674E+07 0.41632429E+00 -.18142137E+05 0.19833333 0.80166667
