 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/Gordon/                                                                        
 inputformat: Towhee         
 random_luxlevel:            3
 random_allow_restart:  T
 ensemble: nvt                           
 temperature:  336.000    
 nmolty:            1
 nmolectyp:          300
 numboxes:            2
 stepstyle: cycles  
 nstep:            1
 printfreq:         1000
 blocksize:         2000
 moviefreq:       100000
 backupfreq:         1000
 runoutput: full                
Full output of updates and block averages
 pdb_output_freq:           10
 pressurefreq:           20
 trmaxdispfreq:         1000
 volmaxdispfreq:         1000
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_Gordon                                                            
 classical_potential: Gordon n-6                    
 READCLASSICAL: pot_num:    13 potential name: Gordon n-6                    
 classical_mixrule: Lorentz-Berthelot             
 lshift:  F
 ltailc:  T
 rmin:  1.00000    
 rcut:  14.0000    
 rcutin:  10.0000    
 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
 full cbmc           
initstyle Box:    2
 full cbmc           
Box:  1 initlattice: simple cubic        
Box:  2 initlattice: simple cubic        
Box:  1 initmol:       260
Box:  2 initmol:        40
Box:  1 inix,iniy,iniz:         8          8          7
Box:  2 inix,iniy,iniz:         4          4          4
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   30.00000
Box idim hmatrix:    2 1   60.00000    0.00000    0.00000
Box idim hmatrix:    2 2    0.00000   60.00000    0.00000
Box idim hmatrix:    2 3    0.00000    0.00000   60.00000
itest:  1 pairbox:  1   2
 pmvol: 0.200000E-02
 pmvlpr:  1.00000    
 rmvol: 0.100000    
 tavol: 0.500000    
 pmcell:  0.00000    
 pmcellpr:  1.00000    
pairbox: 1  2 pmcellpt: 0.500000
 rmcell:  1.00000    
 tacell: 0.500000    
 pm2boxrbswap:  0.00000    
 pm2rbswmt:  1.00000    
 pm2rbswpr:  1.00000    
 pm2boxcbswap: 0.100000E-01
 pm2cbswmt:  1.00000    
 pm2cbswpr:  1.00000    
 pm1boxcbswap:  0.00000    
 pm1cbswmt:  1.00000    
 pmavb1: 0.200000E-01
 pmavb1in: 0.500000    
 pmavb1mt:  1.00000    
moltyp:  1 pmavb1ct: 1.000000
 avb1rad:  8.00000    
 pmavb2:  0.00000    
 pmavb2in: 0.500000    
 pmavb2mt:  1.00000    
moltyp:  1 pmavb2ct: 1.000000
 avb2rad:  8.00000    
 pmavb3:  0.00000    
 pmavb3mt:  1.00000    
moltyp:  1 pmavb3ct: 1.000000
 avb3rad:  8.00000    
 pmcb:  0.00000    
 pmcbmt:  1.00000    
 pmall:  0.00000    
 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: 0.500000     1.00000    
 planewidth:  3.00000    
 pmrow:  0.00000    
 pmrowbox: 0.500000     1.00000    
 rowwidth:  3.00000    
 pmtraat:  0.00000    
 pmtamt:  1.00000    
 rmtraa: 0.500000    
 tatraa: 0.500000    
 pmtracm: 0.670000    
 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 Gordon     force field
 charge_assignment: manual                        
   Building the input file for molecule type:     1
unit:    1 name:CH4_3      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
 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    16.0426 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    0.03333
Box idim hinverse:    2 1    0.01667    0.00000    0.00000
Box idim hinverse:    2 2    0.00000    0.01667    0.00000
Box idim hinverse:    2 3    0.00000    0.00000    0.01667
INITCONF: building template for molecule type:    1
Initial Structure Growth Trial:    1
 Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
Modified n-6 potential of Peter Gordon
    with tail corrections
u(r) = 4*epsilon*c(n)[{sigma/(r-a(n)}^n - {sigma/(r-a(n)}^n] - shift
Num. Atom(i)    Num. Atom(j)      sigma epsilon   shift
   1 CH4_3         1 CH4_3        3.730 148.000   0.000

Number of MC cycles:                    1
Number of molecules:                  300
Temperature [K]:       336.00000

Initial Energies for Box     1
Total molecules in this box        260
Molecules of type   1 :        260
 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        -141991.198 [K]      -282.16716 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond    -138944.844 [K]      -276.11340 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.       -3046.354 [K]        -6.05376 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical           -141991.1982 [K]          -282.167159 [kcal/mol]
Initial Energies for Box     2
Total molecules in this box         40
Molecules of type   1 :         40
 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             -9.013 [K]        -0.01791 [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.          -9.013 [K]        -0.01791 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical            -9.01288136 [K]        -0.0179105406 [kcal/mol]
 initial virial pressure in box  1 =      222297.97
 initial virial pressure in box  2 =         857.93

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

Cycle      Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules

 +++++ 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      30.00000
Box:     2
  hmatrix(1,x)      60.00000       0.00000       0.00000
  hmatrix(2,x)       0.00000      60.00000       0.00000
  hmatrix(3,x)       0.00000       0.00000      60.00000

* 3D Volume Change Moves *
 Box  1 and  2 Tries:        1 Accepted:        0 Acp. Ratio:  0.000 Max Disp.: 0.100E+00

* Configurational-Bias SWAP Moves *
Molecule type:     1
  From box  1 to box  2 Attempted:       1 Grown:       1 Accepted:       1

* Aggregation-Volume-Bias-1 Moves *
 Box Moved Around From To  Attempted  Accepted  Percent
   1     1      1   in  in         1         0     0.00
   1     1      1  out out         1         1   100.00
 Box Moved Around From To  Attempted  Accepted  Percent
   2     1      1  out out         3         3   100.00

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:            167. Accepted:            108. Accepted:  64.671 %
Molecule:  1 Box: 2 Attempts:             24. Accepted:             24. Accepted: 100.000 %

* Rotation Moves *
Molecule:  1 Box: 1 Attempts:             86. Accepted:             86. Accepted: 100.000 %
Molecule:  1 Box: 2 Attempts:             16. Accepted:             16. Accepted: 100.000 %

Final Energies for Box     1
Total molecules in this box        259
Molecules of type   1 :        259
 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        -126618.243 [K]      -251.61778 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond    -123595.278 [K]      -245.61049 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.       -3022.965 [K]        -6.00728 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical           -126618.2434 [K]          -251.617779 [kcal/mol]
Final Energies for Box     2
Total molecules in this box         41
Molecules of type   1 :         41
 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            -87.925 [K]        -0.17473 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond        -78.455 [K]        -0.15591 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
    tail correct.          -9.469 [K]        -0.01882 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical           -87.92464215 [K]        -0.1747252419 [kcal/mol]
Averages               Units Type       Box  1      Box  2
 Volume                 nm^3       0.27000E+02 0.21600E+03
 Volume^2               nm^6       0.72900E+03 0.46656E+05
 Molecule Number                1      259.773      40.227
 Molar Volume         ml/mol       0.62591E+02 0.32336E+04
 Specific Density       g/ml        0.25630765  0.00496125
 Number Density         nm-3    1      9.62123     0.18623
 Mole Fraction                  1    1.0000000   1.0000000
 Radius of Gyration        A    1    0.0000000   0.0000000
 Ideal Pressure          kPa       0.44646E+05 0.86420E+03
 Ideal p_i <N/V>kT       kPa    1  0.44646E+05 0.86420E+03
 -<dU/dV>                kPa       0.20059E+06 -.57478E+00
 Thermodynamic Pressure  kPa       0.24524E+06 0.86362E+03
 Thermo p_i <x_1><p_t>   kPa    1  0.24524E+06 0.86362E+03
 Total Classical           K       -0.1348E+06 -0.8495E+02
 Inter vdw                 K       -0.1348E+06 -0.8495E+02
 Angle                     K        0.0000E+00  0.0000E+00
 Torsion                   K        0.0000E+00  0.0000E+00
 Intra vdw                 K        0.0000E+00  0.0000E+00
 External Field            K        0.0000E+00  0.0000E+00
 Vibration                 K        0.0000E+00  0.0000E+00
 Coulomb                   K        0.0000E+00  0.0000E+00
 Tail vdw                  K       -0.3041E+04 -0.9116E+01
 Solvation                 K        0.0000E+00  0.0000E+00
 u (Density)               K    1        0.000   -4333.610
 u (NVT Insertion)         K    1        0.000     -39.575
 u (NpT Insertion)         K    1        0.000     -39.575
 u (Den. + NVT Insert)     K    1        0.000   -4373.184
 u (Den. + NpT Insert)     K    1        0.000   -4373.184
 u (Gibbs Total)           K    1        0.000   -4366.786
 G: Sum{<u_i><N_i>}   kJ/mol        0.0000E+00 -0.1460E+04
 U                    kJ/mol       -0.1121E+04 -0.7063E+00
 H_vap (pV/n=RT)      kJ/mol        0.7092E+01
