 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/Square_Well_Chain/                                                             
 inputformat: Towhee         
 random_luxlevel:            3
 random_allow_restart:  T
 ensemble: nvt                           
 temperature:  10.0000    
 nmolty:            1
 nmolectyp:           10
 numboxes:            1
 stepstyle: cycles  
 nstep:           10
 printfreq:            1
 blocksize:            2
 moviefreq:       100000
 backupfreq:         1000
 runoutput: full                
Full output of updates and block averages
 pdb_output_freq:       100000
 pressurefreq:            1
 trmaxdispfreq:            5
 volmaxdispfreq:       100000
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_SquareWell                                                        
 classical_potential: Square Well                   
 READCLASSICAL: pot_num:    17 potential name: Square Well                   
 classical_mixrule: Lorentz-Berthelot             
 radial_pressure_delta: 0.100000E-01
 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           
Box:  1 initlattice: simple cubic        
Box:  1 initmol:        10
Box:  1 inix,iniy,iniz:         4          3          3
Box idim hmatrix:    1 1   20.00000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   20.00000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   20.00000
 pm1boxcbswap: 0.200000    
 pm1cbswmt:  1.00000    
 pmavb1:  0.00000    
 pmavb1in: 0.500000    
 pmavb1mt:  1.00000    
moltyp:  1 pmavb1ct: 1.000000
 avb1rad: 0.500000E-01
 pmavb2:  0.00000    
 pmavb2in: 0.500000    
 pmavb2mt:  1.00000    
moltyp:  1 pmavb2ct: 1.000000
 avb2rad: 0.500000E-01
 pmavb3:  0.00000    
 pmavb3mt:  1.00000    
moltyp:  1 pmavb3ct: 1.000000
 avb3rad: 0.500000E-01
 pmcb: 0.600000    
 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:  1.00000    
 pmrow:  0.00000    
 pmrowbox:  1.00000    
 rowwidth:  1.00000    
 pmtraat:  0.00000    
 pmtamt:  1.00000    
 rmtraa: 0.500000    
 tatraa: 0.500000    
 pmtracm: 0.900000    
 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: Martin and Thompson FPE 2004  
 input_style: basic connectivity map                            
 nunit:            8
 nmaxcbmc:            8
 lpdbnames:  F
   using the SquareWell force field
 charge_assignment: manual                        
   Building the input file for molecule type:     1
unit:    1 name:type_a     charge:   0.00000
unit:    2 name:type_a     charge:   0.00000
unit:    3 name:type_a     charge:   0.00000
unit:    4 name:type_a     charge:   0.00000
unit:    5 name:type_a     charge:   0.00000
unit:    6 name:type_a     charge:   0.00000
unit:    7 name:type_a     charge:   0.00000
unit:    8 name:type_a     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
Type:      1 Style: Fixed  Length: 1.0000
Angle Types
Type:   1 Style: Nonbonded Interaction
Torsion Types
Type:   1 Style: SquareWell Nonbonded terms only
          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

Molecular mass for molecule type     1 is     8.0000 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    0.05000    0.00000    0.00000
Box idim hinverse:    1 2    0.00000    0.05000    0.00000
Box idim hinverse:    1 3    0.00000    0.00000    0.05000
INITCONF: building template for molecule type:    1
Initial Structure Growth Trial:    1
 Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
Square well potential
u(r) = infinity for r < nbcoeff(1)
u(r) = -nbcoeff(3) for nbcoeff(1) < r < nbcoeff(2)
Num. Atom(i)    Num. Atom(j)    nbcoeff(1) nbcoeff(2) nbcoeff(3)
   1 type_a        1 type_a          1.000      1.500      1.000

Number of MC cycles:                   10
Number of molecules:                   10
Temperature [K]:        10.00000

Initial Energies for Box     1
Total molecules in this box         10
Molecules of type   1 :         10
 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              -40.000 [K]        -0.07949 [kcal/mol]
    regular               -40.000 [K]        -0.07949 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion            -20.000 [K]        -0.03974 [kcal/mol]
    regular               -20.000 [K]        -0.03974 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond            -20.000 [K]        -0.03974 [kcal/mol]
    intramolecular        -20.000 [K]        -0.03974 [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           -80.00000000 [K]        -0.1589772674 [kcal/mol]
 initial radial pressure in box  1 =         172.63

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

Cycle      Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules
         1 B: 1 -0.7100E+02  0.8000E+04        172.6    10
         2 B: 1 -0.6100E+02  0.8000E+04        172.6    10
Block Averages (BA) for block     1
BA Box: 1 Volume [A^3] 0.80000000E+04
BA Box: 1 V^2 [A^6] 0.64000000E+08
BA Box: 1 Specific density [g/ml] 0.16605655E-01
BA Box: 1 Total Classical -.71400000E+02
BA Box: 1 Inter vdw       0.00000000E+00
BA Box: 1 Angle           -.36900000E+02
BA Box: 1 Torsion         -.18200000E+02
BA Box: 1 Intra vdw       -.16300000E+02
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.00000000E+00
BA Box: 1 Coulomb         0.00000000E+00
BA Box: 1 Tail vdw        0.00000000E+00
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.12500000E+01
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Radius of Gyration Type:  1        1.21169
         3 B: 1 -0.5200E+02  0.8000E+04        172.6    10
         4 B: 1 -0.5200E+02  0.8000E+04        172.6    10
Block Averages (BA) for block     2
BA Box: 1 Volume [A^3] 0.80000000E+04
BA Box: 1 V^2 [A^6] 0.64000000E+08
BA Box: 1 Specific density [g/ml] 0.16605655E-01
BA Box: 1 Total Classical -.52800000E+02
BA Box: 1 Inter vdw       -.10500000E+01
BA Box: 1 Angle           -.30850000E+02
BA Box: 1 Torsion         -.13350000E+02
BA Box: 1 Intra vdw       -.75500000E+01
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.00000000E+00
BA Box: 1 Coulomb         0.00000000E+00
BA Box: 1 Tail vdw        0.00000000E+00
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.12500000E+01
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Radius of Gyration Type:  1        1.31214
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             13.        13.   1.000000
         Rotate             7.         7.   0.100000
         5 B: 1 -0.4700E+02  0.8000E+04        172.6    10
         6 B: 1 -0.3900E+02  0.8000E+04        172.6    10
Block Averages (BA) for block     3
BA Box: 1 Volume [A^3] 0.80000000E+04
BA Box: 1 V^2 [A^6] 0.64000000E+08
BA Box: 1 Specific density [g/ml] 0.16605655E-01
BA Box: 1 Total Classical -.46650000E+02
BA Box: 1 Inter vdw       -.34000000E+01
BA Box: 1 Angle           -.27050000E+02
BA Box: 1 Torsion         -.94000000E+01
BA Box: 1 Intra vdw       -.68000000E+01
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.00000000E+00
BA Box: 1 Coulomb         0.00000000E+00
BA Box: 1 Tail vdw        0.00000000E+00
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.12500000E+01
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Radius of Gyration Type:  1        1.36121
         7 B: 1 -0.3700E+02  0.8000E+04        172.6    10
         8 B: 1 -0.3500E+02  0.8000E+04        172.6    10
Block Averages (BA) for block     4
BA Box: 1 Volume [A^3] 0.80000000E+04
BA Box: 1 V^2 [A^6] 0.64000000E+08
BA Box: 1 Specific density [g/ml] 0.16605655E-01
BA Box: 1 Total Classical -.38550000E+02
BA Box: 1 Inter vdw       -.40000000E+00
BA Box: 1 Angle           -.23050000E+02
BA Box: 1 Torsion         -.60000000E+01
BA Box: 1 Intra vdw       -.91000000E+01
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.00000000E+00
BA Box: 1 Coulomb         0.00000000E+00
BA Box: 1 Tail vdw        0.00000000E+00
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.12500000E+01
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Radius of Gyration Type:  1        1.38951
         9 B: 1 -0.4200E+02  0.8000E+04        172.6    10
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM             18.        18.   2.000000
         Rotate             4.         4.   0.200000
        10 B: 1 -0.3500E+02  0.8000E+04        172.6    10
Block Averages (BA) for block     5
BA Box: 1 Volume [A^3] 0.80000000E+04
BA Box: 1 V^2 [A^6] 0.64000000E+08
BA Box: 1 Specific density [g/ml] 0.16605655E-01
BA Box: 1 Total Classical -.35800000E+02
BA Box: 1 Inter vdw       -.23000000E+01
BA Box: 1 Angle           -.22450000E+02
BA Box: 1 Torsion         -.52000000E+01
BA Box: 1 Intra vdw       -.58500000E+01
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.00000000E+00
BA Box: 1 Coulomb         0.00000000E+00
BA Box: 1 Tail vdw        0.00000000E+00
BA Box: 1 Solvation       0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type   1 0.00000000E+00
BA Box: 1 Number density [nm-3] Type   1 0.12500000E+01
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Radius of Gyration Type:  1        1.36645

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

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)      20.00000       0.00000       0.00000
  hmatrix(2,x)       0.00000      20.00000       0.00000
  hmatrix(3,x)       0.00000       0.00000      20.00000

* Configurational-Bias SWAP Moves *
Molecule type:     1
  From box  1 to box  1 Attempted:       9 Grown:       9 Accepted:       7

* Configurational-Bias REGROWTH Moves *
 Molecule type:    1 Box:    1
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        1         8         8         7    100.00     87.50
        2         5         5         4    100.00     80.00
        3        10        10         8    100.00     80.00
        4         9         9         6    100.00     66.67
        5         2         2         2    100.00    100.00
        6         5         5         2    100.00     40.00
        7        10        10         7    100.00     70.00

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:             31. Accepted:             31. Accepted: 100.000 %

* Rotation Moves *
Molecule:  1 Box: 1 Attempts:             11. Accepted:             11. Accepted: 100.000 %

Final Energies for Box     1
Total molecules in this box         10
Molecules of type   1 :         10
 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              -21.000 [K]        -0.04173 [kcal/mol]
    regular               -21.000 [K]        -0.04173 [kcal/mol]
    angle-angle             0.000 [K]         0.00000 [kcal/mol]
 total torsion             -4.000 [K]        -0.00795 [kcal/mol]
    regular                -4.000 [K]        -0.00795 [kcal/mol]
    improper                0.000 [K]         0.00000 [kcal/mol]
 total nonbond            -10.000 [K]        -0.01987 [kcal/mol]
    intramolecular         -6.000 [K]        -0.01192 [kcal/mol]
    2-body nonbond         -4.000 [K]        -0.00795 [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           -35.00000000 [K]        -0.0695525545 [kcal/mol]
Averages               Units Type       Box  1
 Volume                 nm^3       0.80000E+01
 Volume^2               nm^6       0.64000E+02
 Molecule Number                1       10.000
 Molar Volume         ml/mol       0.48176E+03
 Specific Density       g/ml        0.01660565
 Number Density         nm-3    1      1.25000
 Mole Fraction                  1    1.0000000
 Radius of Gyration        A    1    1.3282006
 Radial Pressure         kPa       0.17263E+03
 Radial p_i <x_i><p_v>   kPa    1  0.17263E+03
 Ideal Pressure          kPa       0.17263E+03
 Ideal p_i <N/V>kT       kPa    1  0.17263E+03
 Total Classical           K       -0.4904E+02
 Inter vdw                 K       -0.1430E+01
 Angle                     K       -0.2806E+02
 Torsion                   K       -0.1043E+02
 Intra vdw                 K       -0.9120E+01
 External Field            K        0.0000E+00
 Vibration                 K        0.0000E+00
 Coulomb                   K        0.0000E+00
 Tail vdw                  K        0.0000E+00
 Solvation                 K        0.0000E+00
 G: Sum{<u_i><N_i>}   kJ/mol        0.0000E+00
 U                    kJ/mol       -0.4077E+00
 pV: <p><V>           kJ/mol        0.8314E+00
 H: <U> + <p><V>      kJ/mol        0.4237E+00
 H: <U + pV>          kJ/mol        0.4398E+00
 S: (<H> - <G>)/T   kJ/K mol        0.4237E-01
 Z: <p><V>/<N>RT                      1.000000
 C_v: T^2<H^2>-<H>^2 J/K mol        0.1495E+02

Block Averages (  5 blocks) Units Type Box Average      Standard Deviation
 Specific Density            g/ml        1  0.16606E-01  0.00000E+00
 Radial Pressure              kPa        1  0.17263E+03  0.00000E+00
 Total Classical                K        1 -0.49040E+02  0.12690E+02
 Inter vdw                      K        1 -0.14300E+01  0.12560E+01
 Angle                          K        1 -0.28060E+02  0.53576E+01
 Torsion                        K        1 -0.10430E+02  0.48361E+01
 Intra vdw                      K        1 -0.91200E+01  0.37441E+01
 External Field                 K        1  0.00000E+00  0.00000E+00
 Vibration                      K        1  0.00000E+00  0.00000E+00
 Coulomb                        K        1  0.00000E+00  0.00000E+00
 Tail vdw                       K        1  0.00000E+00  0.00000E+00
 Solvation                      K        1  0.00000E+00  0.00000E+00
 Number Density              nm-3    1   1  0.12500E+01  0.00000E+00
 Mole Fraction                       1   1    1.0000000    0.0000000
 Molarity                       M    1   1  0.20764E+01  0.00000E+00
 Radius of Gyration             A    1   1      1.32820      0.06347

 -----block averages ------
Box:    1
Block Energy         Density        Radial Press.  Mol fracs
    1 -.71400000E+02 0.16605655E-01 0.17263289E+03 1.00000000
    2 -.52800000E+02 0.16605655E-01 0.17263289E+03 1.00000000
    3 -.46650000E+02 0.16605655E-01 0.17263289E+03 1.00000000
    4 -.38550000E+02 0.16605655E-01 0.17263289E+03 1.00000000
    5 -.35800000E+02 0.16605655E-01 0.17263289E+03 1.00000000
