 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/Compass_Methanol/                                                              
 inputformat: Towhee         
 random_luxlevel:            3
 random_allow_restart:  T
 ensemble: nvt                           
 temperature:  300.000    
 nmolty:            1
 nmolectyp:            1
 numboxes:            1
 stepstyle: cycles  
 nstep:            0
 printfreq:            1
 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_COMPASSv1                                                         
 classical_potential: 9-6                           
 READCLASSICAL: pot_num:     6 potential name: 9-6                           
 classical_mixrule: Sixth Power                   
 lshift:  F
 ltailc:  F
 rmin:  1.00000    
 rcut:  20.0000    
 rcutin:  10.0000    
 electrostatic_form: coulomb                                           
 coulombstyle: minimum image       
 dielect:  1.00000    
 Setting up force field parameters from files
 opening forcefield file:    1
 Sixth Power Mixing rules
 Sixth order combination of sigma
 Sixth order combination of epsilon
default max_bond_length:  3.00
 No solvation model used
 linit:  T
 initboxtype: dimensions          
initstyle Box:    1
 template            
Box:  1 initlattice: simple cubic        
Box:  1 initmol:         1
Box:  1 inix,iniy,iniz:         1          1          1
Box idim hmatrix:    1 1   40.00000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   40.00000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   40.00000
 pm1boxcbswap:  0.00000    
 pm1cbswmt:  1.00000    
 pmavb1:  0.00000    
 pmavb1in: 0.500000    
 pmavb1mt:  1.00000    
moltyp:  1 pmavb1ct: 1.000000
 avb1rad:  5.00000    
 pmavb2:  0.00000    
 pmavb2in: 0.500000    
 pmavb2mt:  1.00000    
moltyp:  1 pmavb2ct: 1.000000
 avb2rad:  5.00000    
 pmavb3:  0.00000    
 pmavb3mt:  1.00000    
moltyp:  1 pmavb3ct: 1.000000
 avb3rad:  5.00000    
 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:  1.00000    
 planewidth:  3.00000    
 pmrow:  0.00000    
 pmrowbox:  1.00000    
 rowwidth:  3.00000    
 pmtraat:  0.00000    
 pmtamt:  1.00000    
 rmtraa: 0.500000    
 tatraa: 0.500000    
 pmtracm:  0.00000    
 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:            6
 nmaxcbmc:            6
 lpdbnames:  F
   using the COMPASSv1  force field
 charge_assignment: bond increment                
   Building the input file for molecule type:     1
unit:    1 name:c4o       
unit:    2 name:h1        
unit:    3 name:h1        
unit:    4 name:h1        
unit:    5 name:o2h       
unit:    6 name:h1o       
Charges assigned for Molecule Type:    1
Unit:    1 nbname: c4o        Charge:    0.00100
Unit:    2 nbname: h1         Charge:    0.05300
Unit:    3 nbname: h1         Charge:    0.05300
Unit:    4 nbname: h1         Charge:    0.05300
Unit:    5 nbname: o2h        Charge:   -0.58000
Unit:    6 nbname: h1o        Charge:    0.42000
Total charge for Molecule Type:    1 is:    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
Type:      5 Style: Quartic   Length: 1.1010
          Constants:   173609.7  -348170.5   425016.7
Type:     34 Style: Quartic   Length: 1.4200
          Constants:   201485.6  -420284.0   660730.5
Type:     35 Style: Quartic   Length: 0.9494
          Constants:   271919.8  -660152.9  1073081.5
Angle Types
Type:   9 Style: Compass  Angle:    107.660
          Constants:    19948.0   -6502.1   -1223.7
           h1          9109.730  h1          9109.730
          Bond-Bond Constant   2682.950
Type:  56 Style: Compass  Angle:    108.728
          Constants:    29460.6   -5439.2   -6240.2
           h1          2324.307  o2         27841.465
          Bond-Bond Constant  11673.568
Type:  60 Style: Compass  Angle:    105.800
          Constants:    26522.6   -6093.4   -4965.8
           c4         14381.930  h1          9524.733
          Bond-Bond Constant  -4875.112
Angle-Angle Types
Type:  11 Style: Compass  k:      -158.9
Type:  20 Style: Compass  k:      1220.8
Type:  23 Style: Compass  k:      1071.0
Torsion Types
Type:  54 Style: Compass with Class 2 cross terms
          h1         c4         o2         h1        
          Normal Torsion Constants     93.75   -218.30   -106.73
          Bond(ij) - Torsion Constants   -883.35    661.48    113.88
          Bond(jk) - Torsion Constants      0.00    465.02   -296.34
          Bond(kl) - Torsion Constants    125.45    342.34      0.00
          Angle(ijk) - Torsion Constants  -1713.96    825.07     37.09
          Angle(jkl) - Torsion Constants      0.00   -141.40   -299.11
          Angle(ijk) - Angle(jkl) - Torsion Constant  -5288.45
          Bond(ij) - Bond(kl) Constant      0.00
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Improper Torsion Types
   No Improper Types
 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
     including the real-space terms up to half the shortest box length

Molecular mass for molecule type     1 is    32.0416 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    0.02500    0.00000    0.00000
Box idim hinverse:    1 2    0.00000    0.02500    0.00000
Box idim hinverse:    1 3    0.00000    0.00000    0.02500
 Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
Lennard-Jones 9-6 potential
u(r) = epsilon*[2*(Ro/r)^9 - 3*(Ro/r)^6] - S
Num. Atom(i)    Num. Atom(j)         Ro epsilon       S
   5 h1            5 h1           2.878  11.574   0.000
   5 h1           29 c4o          3.496  14.429   0.000
   5 h1           30 h1o          2.565   0.733   0.000
   5 h1           33 o2h          3.319  19.348   0.000
  29 c4o          29 c4o          3.815  34.219   0.000
  29 c4o          30 h1o          3.399   0.543   0.000
  29 c4o          33 o2h          3.707  39.929   0.000
  30 h1o          30 h1o          1.087   4.026   0.000
  30 h1o          33 o2h          3.190   0.780   0.000
  33 o2h          33 o2h          3.580  48.309   0.000

Number of MC cycles:                    0
Number of molecules:                    1
Temperature [K]:       300.00000

Initial Energies for Box     1
Total molecules in this box          1
Molecules of type   1 :          1
 total vibration            7.414 [K]         0.01473 [kcal/mol]
    regular                 7.470 [K]         0.01484 [kcal/mol]
    bond-bond(1-2)         -0.056 [K]        -0.00011 [kcal/mol]
 total angle              206.506 [K]         0.41037 [kcal/mol]
    regular               202.718 [K]         0.40284 [kcal/mol]
    angle-angle             3.788 [K]         0.00753 [kcal/mol]
 total torsion           3291.755 [K]         6.54143 [kcal/mol]
    regular              3291.755 [K]         6.54143 [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]
 total coulombic            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              3505.6749 [K]             6.966533 [kcal/mol]
 initial virial pressure in box  1 =          64.72

 +++++ 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)      40.00000       0.00000       0.00000
  hmatrix(2,x)       0.00000      40.00000       0.00000
  hmatrix(3,x)       0.00000       0.00000      40.00000

Final Energies for Box     1
Total molecules in this box          1
Molecules of type   1 :          1
 total vibration            7.414 [K]         0.01473 [kcal/mol]
    regular                 7.470 [K]         0.01484 [kcal/mol]
    bond-bond(1-2)         -0.056 [K]        -0.00011 [kcal/mol]
 total angle              206.506 [K]         0.41037 [kcal/mol]
    regular               202.718 [K]         0.40284 [kcal/mol]
    angle-angle             3.788 [K]         0.00753 [kcal/mol]
 total torsion           3291.755 [K]         6.54143 [kcal/mol]
    regular              3291.755 [K]         6.54143 [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]
 total coulombic            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              3505.6749 [K]             6.966533 [kcal/mol]
