 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_Pb_EAM/                                                                     
 inputformat: Towhee         
 random_luxlevel:            3
 random_allow_restart:  T
 ensemble: nvt                           
 temperature:  300.000    
 nmolty:            2
 nmolectyp:         2000         2000
 numboxes:            1
 stepstyle: cycles  
 nstep:            0
 printfreq:         1000
 blocksize:         2000
 moviefreq:         1000
 backupfreq:         1000
 runoutput: full                
Full output of updates and block averages
 pdb_output_freq:           10
 pressurefreq:         2000
 trmaxdispfreq:         1000
 volmaxdispfreq:         1000
 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
 coords               coords              
Box:  1 initlattice: none                 none                
Box:  1 initmol:      2000       2000
Box:  1 inix,iniy,iniz:        27         27         28
Box idim hmatrix:    1 1   36.32826    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   36.33085    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   36.32319
 pm1boxcbswap:  0.00000    
 pm1cbswmt:  1.00000     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: 0.500000E-01
 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: 0.500000E-01
 pmavb3:  0.00000    
 pmavb3mt:  1.00000     1.00000    
moltyp:  1 pmavb3ct: 1.000000  1.000000
moltyp:  2 pmavb3ct: 1.000000  1.000000
 avb3rad: 0.500000E-01
 pmcb:  0.00000    
 pmcbmt:  1.00000     1.00000    
 pmall:  0.00000     0.00000    
 pmback:  0.00000    
 pmbkmt:  1.00000     1.00000    
 pmpivot:  0.00000    
 pmpivmt:  1.00000     1.00000    
 pmconrot:  0.00000    
 pmcrmt:  1.00000     1.00000    
 pmcrback:  0.00000    
 pmcrbmt:  1.00000     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     1.00000    
 rmtraa: 0.500000    
 tatraa: 0.500000    
 pmtracm:  1.00000    
 pmtcmt:  1.00000     1.00000    
 rmtrac: 0.500000    
 tatrac: 0.500000    
 pmrotate:  0.00000    
 pmromt:  1.00000     1.00000    
 rmrot: 0.500000E-01
 tarot: 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: Martin and Frischknecht       
 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
 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:     2
unit:    1 name:Pb         charge:   0.00000
 Verifying input structures are consistent
Determining CBMC bond distributions
Determining Autofit Gaussian bend A parameters
Determining Autofit Gaussian bend B parameters
Determining Autofit Gaussian dihedral parameters
 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
   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 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
Molecular mass for molecule type     2 is   207.1900 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    0.02753    0.00000    0.00000
Box idim hinverse:    1 2    0.00000    0.02752    0.00000
Box idim hinverse:    1 3    0.00000    0.00000    0.02753
 Finished initconf
 initial readtowhee
 ibox,testchain,nunit            1         1865            1
 xold,yold,zold  12.7207      23.4282      36.3239    
 dx,dy,dz  0.00000      0.00000     -36.3232    
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:                    0
Number of molecules:                 4000
Temperature [K]:       300.00000

Initial Energies for Box     1
Total molecules in this box       4000
Molecules of type   1 :       2000
Molecules of type   2 :       2000
 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      -10968957.861 [K]    -21797.68684 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond  186073040.021 [K]    369767.29309 [kcal/mol]
    3-body nonbond -197041997.882 [K]   -391564.97993 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical         -10968957.8608 [K]        -21797.686843 [kcal/mol]
 Total energy [eV] -945.237    
 initial virial pressure in box  1 =      345592.61

 +++++ 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)      36.32826       0.00000       0.00000
  hmatrix(2,x)       0.00000      36.33085       0.00000
  hmatrix(3,x)       0.00000       0.00000      36.32319

Final Energies for Box     1
Total molecules in this box       4000
Molecules of type   1 :       2000
Molecules of type   2 :       2000
 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      -10968957.861 [K]    -21797.68684 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond  186073040.021 [K]    369767.29309 [kcal/mol]
    3-body nonbond -197041997.882 [K]   -391564.97993 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical         -10968957.8608 [K]        -21797.686843 [kcal/mol]
 Total energy [eV] -945.237    
