 MCCCS Towhee - Version 7.0.1   (August 18 2001)    
 Copyright (C) <2011> Marcus G. Martin
 Code Contributors for 2011: Fred James; Marcus G. Martin; Suleiman Oloriegbe;
 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/Gibbs_Ensemble/Vink2001_Silicon/                                               
 inputformat: Towhee         
 ensemble: nvt                           
 temperature:  3500.00    
 nmolty:            1
 nmolectyp:          800
 numboxes:            2
 stepstyle: cycles  
 nstep:            1
 printfreq:            1
 blocksize:            2
 moviefreq:         1000
 backupfreq:        10000
 runoutput: none                
No output of updates or block averages
 pdb_output_freq:            1
 pressurefreq:       100000
 trmaxdispfreq:          100
 volmaxdispfreq:          100
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_Vink2001                                                          
 classical_potential: Stillinger-Weber              
 READCLASSICAL: pot_num:    18 potential name: Stillinger-Weber              
 classical_mixrule: Explicit                      
 electrostatic_form: none                                              
 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:  F
 initboxtype: number density      
initstyle Box:    1
 full cbmc           
initstyle Box:    2
 full cbmc           
Box:  1 initlattice: simple cubic        
Box:  2 initlattice: simple cubic        
Box:  1 initmol:       400
Box:  2 initmol:       400
Box:  1 inix,iniy,iniz:         8          8          8
Box:  2 inix,iniy,iniz:         8          8          8
  37.4960    
 0.209070    
itest:  1 pairbox:  1   2
 pmvol: 0.200000E-02
 pmvlpr:  1.00000    
 rmvol: 0.100000    
 tavol: 0.500000    
 pm2boxrbswap: 0.800000E-02
 pm2rbswmt:  1.00000    
 pm2rbswpr:  1.00000    
 pm1boxcbswap: 0.580000E-01
 pm1cbswmt:  1.00000    
 pmavb1: 0.108000    
 pmavb1in: 0.500000    
 pmavb1mt:  1.00000    
moltyp:  1 pmavb1ct: 1.000000
 avb1rad:  3.00000    
 pmavb2: 0.158000    
 pmavb2in: 0.500000    
 pmavb2mt:  1.00000    
moltyp:  1 pmavb2ct: 1.000000
 avb2rad:  3.00000    
 pmavb3: 0.208000    
 pmavb3mt:  1.00000    
moltyp:  1 pmavb3ct: 1.000000
 avb3rad:  3.00000    
 pmtracm:  1.00000    
 pmtcmt:  1.00000    
 rmtrac: 0.500000    
 tatrac: 0.500000    
cbmc_formulation: Martin and Frischknecht 2006                                
 Coupled to pre-nonbond formulation from
 M.G. Martin; A.L. Frischknecht; Mol. Phys. 104 2439-2456 (2006)
cbmc_setting_style: widom ideal                   
 input_style: basic connectivity map                            
 nunit:            1
 nmaxcbmc:            1
 lpdbnames:  F
   using the Vink2001   force field
 charge_assignment: none                          
   Building the input file for molecule type:     1
unit:    1 name:Si        
 Verifying input structures are consistent
Determining CBMC bond distributions
     for molecule type     1
 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    28.0860 g/mol
 Reading in initial conformation from towhee_inital
Initial version:    4
Selected random number generator DX-1597-2-7 and single integer seed    1302002
Testing random number generator using the single integer seed
    0.812479  0.687663  0.080298  0.200888  0.516914
10 million RNG sum (approximately 5 million):   4999978.2264809748
 new maximum displacements read from towhee_initial
box:     1
molecule type:     1
 Max displacement for Atom translate:   0.500000
 Max displacement for COM translate:   0.675780
 Max displacement for rotation:   0.050000
box:     2
molecule type:     1
 Max displacement for Atom translate:   0.500000
 Max displacement for COM translate:   4.985293
 Max displacement for rotation:   0.050000
 Max disp. for 3D Volume:             0.2201E-01
 Max disp. for unit cell perturbation
    Boxes   1 and   2 idim 1 rmcell:   0.1000E+01  0.1000E+01  0.1000E+01
    Boxes   1 and   2 idim 2 rmcell:   0.1000E+01  0.1000E+01  0.1000E+01
    Boxes   1 and   2 idim 3 rmcell:   0.1000E+01  0.1000E+01  0.1000E+01

 new box dimensions read from towhee_initial
 Box  1 hmatrix(1,x):       21.92777       0.00000       0.00000
 Box  1 hmatrix(2,x):        0.00000      21.92777       0.00000
 Box  1 hmatrix(3,x):        0.00000       0.00000      21.92777
 Box  2 hmatrix(1,x):      124.14584       0.00000       0.00000
 Box  2 hmatrix(2,x):        0.00000     124.14584       0.00000
 Box  2 hmatrix(3,x):        0.00000       0.00000     124.14584

Energies exclusively from internal potentials
Nonbonded Force Field
Stillinger-Weber potential
U = nbcoeff(1)*[nbcoeff(2)*Sum u2(rij) + nbcoeff(7)*Sum u3(rij,rjk)]
u2(r_ij) = [nbcoeff(3)*(r_ij/nbcoeff(4)^-nbcoeff(5) - 1] * Exp{1/[(r_ij/nbcoeff(4) - nbcoeff(6))]} * Heaviside(nbcoeff(6) - [r_ij/nbcoeff(4)])
u3(r_ij,r_jk) = exp[ nbcoeff(8)/{r_ij/nbcoeff(4) - nbcoeff(6)} + nbcoeff(8)/{r_jk/nbcoeff(4) - nbcoeff(6)}] * (cos(theta_ijk)-nbcoeff(9))^2
   * Heaviside(nbcoeff(6) - r_ij/nbcoeff(4)) * Heaviside(nbcoeff(6) - r_jk/nbcoeff(4))

-i- -j- nbcoeff(1) nb(2) nb(3) nb(4) nb(5) nb(6) nb(7) nb(8) nb(9)
  1   1 0.1913E+05  7.05  0.60  2.10  4.00  1.80 31.50  1.20 -0.33

Number of MC cycles:                    1
Number of molecules:                  800
Temperature [K]:      3500.00000

Initial Energies for Box     1
Total molecules in this box        396
Molecules of type   1 :        396
 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       -9521884.772 [K]    -18922.04027 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond  -12458327.186 [K]    -24757.38516 [kcal/mol]
    3-body nonbond    2936442.415 [K]      5835.34489 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical          -9521884.7716 [K]        -18922.040274 [kcal/mol]
Initial Energies for Box     2
Total molecules in this box        404
Molecules of type   1 :        404
 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       -2759414.104 [K]     -5483.55143 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond   -2898856.501 [K]     -5760.65356 [kcal/mol]
    3-body nonbond     139442.397 [K]       277.10214 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical          -2759414.1041 [K]         -5483.551425 [kcal/mol]

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

Cycle      Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules
         1 B: 1 -0.9512E+07  0.1063E+05          0.0   396
           B: 2 -0.2781E+07  0.1913E+07          0.0   404

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

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)      21.98876       0.00000       0.00000
  hmatrix(2,x)       0.00000      21.98876       0.00000
  hmatrix(3,x)       0.00000       0.00000      21.98876
Box:     2
  hmatrix(1,x)     124.14393       0.00000       0.00000
  hmatrix(2,x)       0.00000     124.14393       0.00000
  hmatrix(3,x)       0.00000       0.00000     124.14393

* 3D Volume Change Moves *
 Box  1 and  2 Tries:        2 Accepted:        2 Acp. Ratio:  1.000 Max Disp.: 0.220E-01

* Rotational-Bias SWAP Moves *
 Molecule type:           1
  From box  2 to box  1 Attempted:       3 Accepted:       0
  From box  1 to box  2 Attempted:       3 Accepted:       0

* Configurational-Bias SWAP Moves *
Molecule type:     1
  From box  1 to box  1 Attempted:      31 Grown:      31 Accepted:       0
  From box  2 to box  2 Attempted:      23 Grown:      23 Accepted:       8

* Aggregation-Volume-Bias-1 Moves *
 Box Moved Around From To  Attempted  Accepted  Percent
   1     1      1  out  in        10         0     0.00
   1     1      1  out out        12         0     0.00
 Box Moved Around From To  Attempted  Accepted  Percent
   2     1      1  out  in        13         0     0.00
   2     1      1  out out         6         2    33.33

* Aggregation-Volume-Bias-2 Moves 
 Box Moved Around From To  Attempted  Accepted  Percent
   1     1      1   in out         6         0     0.00
   1     1      1  out  in         5         0     0.00
 Box Moved Around From To  Attempted  Accepted  Percent
   2     1      1   in out         5         0     0.00
   2     1      1  out  in        11         2    18.18

* Aggregation-Volume-Bias-3 Moves 
 Box Moved Around Attempted  Accepted  Percent
   1     1     1        17         0     0.00
 Box Moved Around Attempted  Accepted  Percent
   2     1     1        23         1     4.35

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:            302. Accepted:            144. Accepted:  47.682 %
Molecule:  1 Box: 2 Attempts:            328. Accepted:            162. Accepted:  49.390 %

Final Energies for Box     1
Total molecules in this box        396
Molecules of type   1 :        396
 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       -9512029.622 [K]    -18902.45596 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond  -12327069.154 [K]    -24496.54712 [kcal/mol]
    3-body nonbond    2815039.532 [K]      5594.09116 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical          -9512029.6217 [K]        -18902.455964 [kcal/mol]
Final Energies for Box     2
Total molecules in this box        404
Molecules of type   1 :        404
 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       -2781271.921 [K]     -5526.98763 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond   -2922571.220 [K]     -5807.77983 [kcal/mol]
    3-body nonbond     141299.299 [K]       280.79221 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical          -2781271.9214 [K]         -5526.987626 [kcal/mol]
Averages               Units Type       Box  1      Box  2
 Volume                 nm^3       0.10632E+02 0.19133E+04
 Volume^2               nm^6       0.11305E+03 0.36606E+07
 Molecule Number                1      396.000     404.000
 Molar Volume         ml/mol       0.16168E+02 0.28519E+04
 Specific Density       g/ml        1.73716092  0.00984806
 Number Density         nm-3    1     37.24724     0.21116
 Mole Fraction                  1    1.0000000   1.0000000
 Radius of Gyration        A    1    0.0000000   0.0000000
 Ideal Pressure          kPa       0.18004E+07 0.10207E+05
 Ideal p_i <N/V>kT       kPa    1  0.18004E+07 0.10207E+05
 -<dU/dV>                kPa       -.18997E+07 -.40631E+04
 Thermodynamic Pressure  kPa       -.99259E+05 0.61436E+04
 Thermo p_i <x_1><p_t>   kPa    1  -.99259E+05 0.61436E+04
 Total Classical           K       -0.9514E+07 -0.2766E+07
 Inter vdw                 K       -0.9514E+07 -0.2766E+07
 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        0.0000E+00  0.0000E+00
 Solvation                 K        0.0000E+00  0.0000E+00
 G: Sum{<u_i><N_i>}   kJ/mol        0.0000E+00  0.0000E+00
 U                    kJ/mol       -0.7910E+05 -0.2300E+05
 H_vap (pV/n=RT)      kJ/mol        0.1719E+03
Please see towhee_citations for a list of suggested citations for this simulation
