 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/Cu_VLE/                                                                        
 inputformat: Towhee         
 random_luxlevel:            3
 random_allow_restart:  T
 ensemble: nvt                           
 temperature:  3000.00    
 nmolty:            1
 nmolectyp:          300
 numboxes:            2
 stepstyle: cycles  
 nstep:           10
 printfreq:            1
 blocksize:          200
 moviefreq:       100000
 backupfreq:         1000
 runoutput: full                
Full output of updates and block averages
 pdb_output_freq:           10
 pressurefreq:           20
 trmaxdispfreq:            1
 volmaxdispfreq:         1000
 chempotperstep:           10
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_Hoyt2003                                                          
 classical_potential: Embedded Atom Method          
 READCLASSICAL: pot_num:   111 potential name: Embedded Atom Method          
 interpolatestyle: cubicspline         
 Tables interpolated using cubic splines
 rcut:  1.00000    
 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:  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:       200
Box:  2 initmol:       100
Box:  1 inix,iniy,iniz:         6          6          6
Box:  2 inix,iniy,iniz:         5          5          5
Box idim hmatrix:    1 1   15.00000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   15.00000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   15.00000
Box idim hmatrix:    2 1  100.00000    0.00000    0.00000
Box idim hmatrix:    2 2    0.00000  100.00000    0.00000
Box idim hmatrix:    2 3    0.00000    0.00000  100.00000
itest:  1 pairbox:  1   2
 pmvol: 0.100000E-01
 pmvlpr:  1.00000    
 rmvol: 0.100000    
 tavol: 0.500000    
 pm2boxrbswap: 0.100000    
 pm2rbswmt:  1.00000    
 pm2rbswpr:  1.00000    
 pm2boxcbswap: 0.200000    
 pm2cbswmt:  1.00000    
 pm2cbswpr:  1.00000    
 pm1boxcbswap: 0.300000    
 pm1cbswmt:  1.00000    
 pmavb1: 0.400000    
 pmavb1in: 0.500000    
 pmavb1mt:  1.00000    
moltyp:  1 pmavb1ct: 1.000000
 avb1rad:  5.00000    
 pmavb2: 0.500000    
 pmavb2in: 0.500000    
 pmavb2mt:  1.00000    
moltyp:  1 pmavb2ct: 1.000000
 avb2rad:  5.00000    
 pmavb3: 0.600000    
 pmavb3mt:  1.00000    
moltyp:  1 pmavb3ct: 1.000000
 avb3rad:  5.00000    
 pmplane:  0.00000    
 pmplanebox: 0.500000     1.00000    
 planewidth:  3.00000    
 pmrow:  0.00000    
 pmrowbox: 0.500000     1.00000    
 rowwidth:  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 Hoyt2003   force field
 charge_assignment: manual                        
   Building the input file for molecule type:     1
unit:    1 name:Cu         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
SETCLASSICAL: adjusted rcut to be the maximum distance from tabulated potential
New rcut value is    5.76565
 Canonical Gibbs ensemble
 3-dimensional periodic box
 Additional Center-of-Mass cutoff
 Coupled-decoupled Configurational-bias MC

Molecular mass for molecule type     1 is    63.5500 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    0.06667    0.00000    0.00000
Box idim hinverse:    1 2    0.00000    0.06667    0.00000
Box idim hinverse:    1 3    0.00000    0.00000    0.06667
Box idim hinverse:    2 1    0.01000    0.00000    0.00000
Box idim hinverse:    2 2    0.00000    0.01000    0.00000
Box idim hinverse:    2 3    0.00000    0.00000    0.01000
INITCONF: building template for molecule type:    1
Initial Structure Growth Trial:    1
 Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
Embedded-Atom potential
U = eam_pair(r) + eam_embed[ Sum[eam_dens(r)] ]

Number of MC cycles:                   10
Number of molecules:                  300
Temperature [K]:      3000.00000

Initial Energies for Box     1
Total molecules in this box        200
Molecules of type   1 :        200
 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       -6883073.785 [K]    -13678.15327 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond    3389021.998 [K]      6734.71821 [kcal/mol]
    3-body nonbond  -10272095.783 [K]    -20412.87148 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical          -6883073.7848 [K]        -13678.153274 [kcal/mol]
 Total energy [eV] -593.141    
Initial Energies for Box     2
Total molecules in this box        100
Molecules of type   1 :        100
 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              0.000 [K]         0.00000 [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]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical             0.00000000 [K]         0.0000000000 [kcal/mol]
 Total energy [eV]  0.00000    
 initial virial pressure in box  1 =     2454510.22
 initial virial pressure in box  2 =        4141.99

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

Cycle      Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             76.        50.   0.657895
 Box: 2 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             31.        31.   1.000000
         1 B: 1 -0.7041E+07  0.3205E+04    2454510.2   203
           B: 2 -0.4807E+05  0.1000E+07       4142.0    97
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             84.        39.   0.610902
 Box: 2 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             25.        24.   1.920000
         2 B: 1 -0.7150E+07  0.3205E+04    2454510.2   208
           B: 2 -0.6365E+05  0.1000E+07       4142.0    92
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             75.        39.   0.635338
 Box: 2 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             41.        35.   3.278049
         3 B: 1 -0.7136E+07  0.3205E+04    2454510.2   208
           B: 2 -0.1054E+06  0.1000E+07       4142.0    92
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             86.        47.   0.694440
 Box: 2 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             48.        39.   5.326829
         4 B: 1 -0.7122E+07  0.3205E+04    2454510.2   209
           B: 2 -0.2595E+06  0.1000E+07       4142.0    91
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             93.        36.   0.537631
 Box: 2 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             36.        28.   8.286179
         5 B: 1 -0.7149E+07  0.3205E+04    2454510.2   210
           B: 2 -0.2918E+06  0.1000E+07       4142.0    90
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             86.        50.   0.625152
 Box: 2 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             34.        24.  11.531302
         6 B: 1 -0.7162E+07  0.3213E+04    2454510.2   211
           B: 2 -0.2951E+06  0.1000E+07       4142.0    89
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             84.        34.   0.506075
 Box: 2 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             37.        26.  11.531302
         7 B: 1 -0.7163E+07  0.3213E+04    2454510.2   212
           B: 2 -0.3039E+06  0.1000E+07       4142.0    88
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             86.        45.   0.529614
 Box: 2 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             36.        26.  11.531302
         8 B: 1 -0.7162E+07  0.3213E+04    2454510.2   212
           B: 2 -0.3487E+06  0.1000E+07       4142.0    88
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             73.        47.   0.681968
 Box: 2 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             33.        22.  11.531302
         9 B: 1 -0.7128E+07  0.3213E+04    2454510.2   212
           B: 2 -0.3948E+06  0.1000E+07       4142.0    88
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             81.        51.   0.858775
 Box: 2 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             33.        21.  11.531302
        10 B: 1 -0.7060E+07  0.3220E+04    2454510.2   210
           B: 2 -0.4731E+06  0.1000E+07       4142.0    90

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

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)      14.76625       0.00000       0.00000
  hmatrix(2,x)       0.00000      14.76625       0.00000
  hmatrix(3,x)       0.00000       0.00000      14.76625
Box:     2
  hmatrix(1,x)     100.00518       0.00000       0.00000
  hmatrix(2,x)       0.00000     100.00518       0.00000
  hmatrix(3,x)       0.00000       0.00000     100.00518

* 3D Volume Change Moves *
 Box  1 and  2 Tries:       20 Accepted:        4 Acp. Ratio:  0.200 Max Disp.: 0.100E+00

* Rotational-Bias SWAP Moves *
 Molecule type:           1
  From box  2 to box  1 Attempted:     158 Accepted:       8
  From box  1 to box  2 Attempted:     161 Accepted:       2

* Configurational-Bias SWAP Moves *
Molecule type:     1
  From box  1 to box  1 Attempted:     153 Grown:     153 Accepted:       0
  From box  2 to box  1 Attempted:     139 Grown:     139 Accepted:       5
  From box  1 to box  2 Attempted:     135 Grown:     135 Accepted:       1
  From box  2 to box  2 Attempted:     170 Grown:     170 Accepted:     133

* Aggregation-Volume-Bias-1 Moves *
 Box Moved Around From To  Attempted  Accepted  Percent
   1     1      1   in  in         5         0     0.00
   1     1      1   in out         4         0     0.00
   1     1      1  out  in        67         0     0.00
   1     1      1  out out        65         2     3.08
 Box Moved Around From To  Attempted  Accepted  Percent
   2     1      1  out  in        83         4     4.82
   2     1      1  out out        69        50    72.46

* Aggregation-Volume-Bias-2 Moves 
 Box Moved Around From To  Attempted  Accepted  Percent
   1     1      1   in out        67         0     0.00
   1     1      1  out  in        67         0     0.00
 Box Moved Around From To  Attempted  Accepted  Percent
   2     1      1   in out        85         8     9.41
   2     1      1  out  in        76        19    25.00

* Aggregation-Volume-Bias-3 Moves 
 Box Moved Around Attempted  Accepted  Percent
   1     1     1       142         1     0.70
 Box Moved Around Attempted  Accepted  Percent
   2     1     1       156         8     5.13

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:            824. Accepted:            438. Accepted:  53.155 %
Molecule:  1 Box: 2 Attempts:            354. Accepted:            276. Accepted:  77.966 %

Final Energies for Box     1
Total molecules in this box        210
Molecules of type   1 :        210
 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       -7059849.687 [K]    -14029.44515 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond    4783148.870 [K]      9505.14921 [kcal/mol]
    3-body nonbond  -11842998.557 [K]    -23534.59436 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical          -7059849.6871 [K]        -14029.445148 [kcal/mol]
 Total energy [eV] -608.374    
Final Energies for Box     2
Total molecules in this box         90
Molecules of type   1 :         90
 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        -473088.812 [K]      -940.12958 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond     312581.954 [K]       621.16781 [kcal/mol]
    3-body nonbond    -785670.766 [K]     -1561.29739 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical           -473088.8116 [K]          -940.129582 [kcal/mol]
 Total energy [eV] -40.7679    
Averages               Units Type       Box  1      Box  2
 Volume                 nm^3       0.32220E+01 0.10002E+04
 Volume^2               nm^6       0.10383E+02 0.10003E+07
 Molecule Number                1      208.978      91.022
 Molar Volume         ml/mol       0.92819E+01 0.66170E+04
 Specific Density       g/ml        6.84666276  0.00960403
 Number Density         nm-3    1     64.87948     0.09101
 Mole Fraction                  1    1.0000000   1.0000000
 Radius of Gyration        A    1    0.0000000   0.0000000
 Ideal Pressure          kPa       0.26881E+07 0.37707E+04
 Ideal p_i <N/V>kT       kPa    1  0.26881E+07 0.37707E+04
 -<dU/dV>                kPa       -.40602E+07 -.11675E+04
 Thermodynamic Pressure  kPa       -.13722E+07 0.26031E+04
 Thermo p_i <x_1><p_t>   kPa    1  -.13722E+07 0.26031E+04
 Total Classical           K       -0.7114E+07 -0.2330E+06
 Inter vdw                 K       -0.7114E+07 -0.2330E+06
 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
 u (Density)               K    1   -37180.268  -56887.370
 u (NVT Insertion)         K    1   -30381.310  -11678.106
 u (NpT Insertion)         K    1   -30365.511  -11678.135
 u (Den. + NVT Insert)     K    1   -67561.579  -68565.476
 u (Den. + NpT Insert)     K    1   -67545.780  -68565.505
 u (Gibbs Total)           K    1   -67549.332  -68595.019
 G: Sum{<u_i><N_i>}   kJ/mol       -0.1174E+06 -0.5191E+05
 U                    kJ/mol       -0.5915E+05 -0.1937E+04
 H_vap (pV/n=RT)      kJ/mol        0.2863E+03
