 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: current directory
 inputformat: Towhee         
 random_luxlevel:            3
 random_allow_restart:  T
 ensemble: npt                           
 temperature:  300.000    
 pressure:  101.325    
 nmolty:            1
 nmolectyp:            1
 numboxes:            1
 stepstyle: cycles  
 nstep:          500
 printfreq:           50
 blocksize:          100
 moviefreq:       100000
 backupfreq:         1000
 runoutput: full                
Full output of updates and block averages
 pdb_output_freq:        10000
 loutdft:  T
 pressurefreq:            1
 trmaxdispfreq:           50
 volmaxdispfreq:           10
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_HardSphere                                                        
 classical_potential: Hard Sphere                   
 READCLASSICAL: pot_num:     9 potential name: Hard Sphere                   
 classical_mixrule: Arithmetic                    
 radial_pressure_delta: 0.100000E-01
 electrostatic_form: none                                              
 Setting up force field parameters from files
 opening forcefield file:    1
 Arithmetic mean of all nonbond parameters
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:         1
Box:  1 inix,iniy,iniz:         1          1          1
Box idim hmatrix:    1 1   50.00000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   50.00000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   50.00000
 pmvol: 0.100000    
 pmvlpr:  1.00000    
 rmvol:  1000.00    
 tavol: 0.500000    
 pmcell:  0.00000    
 pmcellpr:  1.00000    
 rmcell:  1.00000    
 tacell: 0.500000    
 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: 0.800000    
 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 HardSphere force field
 charge_assignment: none                          
   Building the input file for molecule type:     1
unit:    1 name:hs0.0     
unit:    2 name:hs0.0     
unit:    3 name:hs0.0     
unit:    4 name:hs0.0     
unit:    5 name:hs0.0     
unit:    6 name:hs0.0     
unit:    7 name:hs0.0     
unit:    8 name:hs0.0     
 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:      4 Style: Standard Harmonic Length: 1.0000 Constant:   100643.3
Angle Types
Type:   1 Style: Nonbonded Interaction
Torsion Types
Type:   1 Style: HardSphere Nonbonded terms only
          with 1-4 vdw and scaled (1.000) 1-4 coulomb
Improper Torsion Types
   No Improper Types
 Isobaric-isothermal 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     4.8176 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    0.02000    0.00000    0.00000
Box idim hinverse:    1 2    0.00000    0.02000    0.00000
Box idim hinverse:    1 3    0.00000    0.00000    0.02000
INITCONF: building template for molecule type:    1
Initial Structure Growth Trial:    1
 Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
Hard Sphere potential
u(r) = infinity for r < sigma
u(r) = 0 for r > sigma
Num. Atom(i)    Num. Atom(j)      sigma
   2 hs0.0         2 hs0.0        0.000

Number of MC cycles:                  500
Number of molecules:                    1
Temperature [K]:       300.00000
External pressure [kPa]:       101.32500

Initial Energies for Box     1
Total molecules in this box          1
Molecules of type   1 :          1
 total vibration          632.156 [K]         1.25623 [kcal/mol]
    regular               632.156 [K]         1.25623 [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           632.15613170 [K]         1.2562306802 [kcal/mol]
 initial radial pressure in box  1 =          33.15

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

Cycle      Box   Energy [K]  Volume [A^3] Press. [kPa] Molecules
 Updating 3D volume maximum displacements
 Box  1 Tries:        1 Accepted:        1 Max Disp.: 0.200E+04
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.200E+04
 Updating 3D volume maximum displacements
 Box  1 Tries:        1 Accepted:        1 Max Disp.: 0.400E+04
 Updating 3D volume maximum displacements
 Box  1 Tries:        1 Accepted:        1 Max Disp.: 0.800E+04
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate Atom            12.         3.   0.250000
 Translate COM              3.         3.   1.000000
         Rotate             1.         1.   0.100000
 Updating 3D volume maximum displacements
 Box  1 Tries:        1 Accepted:        1 Max Disp.: 0.160E+05
        50 B: 1  0.7499E+03  0.1363E+06         30.4     1
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.160E+05
 Updating 3D volume maximum displacements
 Box  1 Tries:        2 Accepted:        2 Max Disp.: 0.320E+05
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.320E+05
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.320E+05
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate Atom            12.         9.   0.375000
 Translate COM              1.         1.   2.000000
         Rotate             6.         6.   0.200000
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.320E+05
       100 B: 1  0.9420E+03  0.1638E+06         25.3     1
Block Averages (BA) for block     1
BA Box: 1 Volume [A^3] 0.14192269E+06
BA Box: 1 V^2 [A^6] 0.20390489E+11
BA Box: 1 Specific density [g/ml] 0.57039446E-04
BA Box: 1 Total Classical 0.11542516E+04
BA Box: 1 Inter vdw       0.00000000E+00
BA Box: 1 Angle           0.00000000E+00
BA Box: 1 Torsion         0.00000000E+00
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.11542516E+04
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 0.71299300E-02
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Radius of Gyration Type:  1        1.07229
 Updating 3D volume maximum displacements
 Box  1 Tries:        1 Accepted:        1 Max Disp.: 0.640E+05
 Updating 3D volume maximum displacements
 Box  1 Tries:        1 Accepted:        1 Max Disp.: 0.128E+06
 Updating 3D volume maximum displacements
 Box  1 Tries:        4 Accepted:        2 Max Disp.: 0.128E+06
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.128E+06
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate Atom             5.         1.   0.150000
 Translate COM              6.         6.   2.000000
         Rotate             6.         6.   0.400000
 Updating 3D volume maximum displacements
 Box  1 Tries:        1 Accepted:        1 Max Disp.: 0.256E+06
       150 B: 1  0.5355E+03  0.1190E+06         34.8     1
 VOLNPT: move rejected, negative volume or bad trial hmatrix
 VOLNPT: move rejected, negative volume or bad trial hmatrix
 VOLNPT: move rejected, negative volume or bad trial hmatrix
 Updating 3D volume maximum displacements
 Box  1 Tries:        4 Accepted:        0 Max Disp.: 0.256E+05
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.256E+05
 Updating 3D volume maximum displacements
 Box  1 Tries:        1 Accepted:        0 Max Disp.: 0.256E+04
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.256E+04
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate Atom             9.         6.   0.200000
 Translate COM              6.         6.   2.000000
         Rotate             5.         5.   0.800000
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.256E+04
       200 B: 1  0.1043E+04  0.1190E+06         34.8     1
Block Averages (BA) for block     2
BA Box: 1 Volume [A^3] 0.12581463E+06
BA Box: 1 V^2 [A^6] 0.16218366E+11
BA Box: 1 Specific density [g/ml] 0.65090440E-04
BA Box: 1 Total Classical 0.88385362E+03
BA Box: 1 Inter vdw       0.00000000E+00
BA Box: 1 Angle           0.00000000E+00
BA Box: 1 Torsion         0.00000000E+00
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.88385362E+03
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 0.81363040E-02
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Radius of Gyration Type:  1        1.17481
 Updating 3D volume maximum displacements
 Box  1 Tries:        1 Accepted:        1 Max Disp.: 0.512E+04
 Updating 3D volume maximum displacements
 Box  1 Tries:        2 Accepted:        2 Max Disp.: 0.102E+05
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.102E+05
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.102E+05
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate Atom             7.         6.   0.342857
 Translate COM              9.         9.   2.000000
         Rotate            10.        10.   1.600000
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.102E+05
       250 B: 1  0.1837E+04  0.1159E+06         35.7     1
 Updating 3D volume maximum displacements
 Box  1 Tries:        2 Accepted:        2 Max Disp.: 0.205E+05
 Updating 3D volume maximum displacements
 Box  1 Tries:        1 Accepted:        1 Max Disp.: 0.410E+05
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.410E+05
 Updating 3D volume maximum displacements
 Box  1 Tries:        2 Accepted:        2 Max Disp.: 0.819E+05
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate Atom             9.         2.   0.152381
 Translate COM              3.         3.   2.000000
         Rotate             3.         3.   3.141593
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.819E+05
       300 B: 1  0.7218E+03  0.8967E+05         46.2     1
Block Averages (BA) for block     3
BA Box: 1 Volume [A^3] 0.10616637E+06
BA Box: 1 V^2 [A^6] 0.11442579E+11
BA Box: 1 Specific density [g/ml] 0.76661723E-04
BA Box: 1 Total Classical 0.96014563E+03
BA Box: 1 Inter vdw       0.00000000E+00
BA Box: 1 Angle           0.00000000E+00
BA Box: 1 Torsion         0.00000000E+00
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.96014563E+03
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 0.95827142E-02
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Radius of Gyration Type:  1        1.19692
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.819E+05
 Updating 3D volume maximum displacements
 Box  1 Tries:        3 Accepted:        3 Max Disp.: 0.164E+06
 Updating 3D volume maximum displacements
 Box  1 Tries:        2 Accepted:        2 Max Disp.: 0.328E+06
 VOLNPT: move rejected, negative volume or bad trial hmatrix
 Updating 3D volume maximum displacements
 Box  1 Tries:        1 Accepted:        0 Max Disp.: 0.328E+05
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate Atom             8.         4.   0.152381
 Translate COM              3.         3.   2.000000
         Rotate             5.         5.   3.141593
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.328E+05
       350 B: 1  0.5351E+03  0.1115E+06         37.2     1
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.328E+05
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.328E+05
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.328E+05
 Updating 3D volume maximum displacements
 Box  1 Tries:        1 Accepted:        1 Max Disp.: 0.655E+05
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate Atom            12.         9.   0.228571
 Translate COM              3.         3.   2.000000
         Rotate             6.         6.   3.141593
 Updating 3D volume maximum displacements
 Box  1 Tries:        3 Accepted:        2 Max Disp.: 0.874E+05
       400 B: 1  0.3272E+03  0.8070E+05         51.3     1
Block Averages (BA) for block     4
BA Box: 1 Volume [A^3] 0.10900563E+06
BA Box: 1 V^2 [A^6] 0.12009240E+11
BA Box: 1 Specific density [g/ml] 0.74150996E-04
BA Box: 1 Total Classical 0.10018417E+04
BA Box: 1 Inter vdw       0.00000000E+00
BA Box: 1 Angle           0.00000000E+00
BA Box: 1 Torsion         0.00000000E+00
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.10018417E+04
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 0.92688735E-02
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Radius of Gyration Type:  1        1.15868
 Updating 3D volume maximum displacements
 Box  1 Tries:        1 Accepted:        1 Max Disp.: 0.175E+06
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.175E+06
 VOLNPT: move rejected, negative volume or bad trial hmatrix
 Updating 3D volume maximum displacements
 Box  1 Tries:        3 Accepted:        0 Max Disp.: 0.175E+05
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.175E+05
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate Atom            10.         4.   0.182857
 Translate COM              5.         5.   2.000000
         Rotate             8.         8.   3.141593
 Updating 3D volume maximum displacements
 Box  1 Tries:        1 Accepted:        1 Max Disp.: 0.350E+05
       450 B: 1  0.1877E+04  0.4251E+05         97.5     1
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.350E+05
 Updating 3D volume maximum displacements
 Box  1 Tries:        0 Accepted:        0 Max Disp.: 0.350E+05
 Updating 3D volume maximum displacements
 Box  1 Tries:        1 Accepted:        0 Max Disp.: 0.350E+04
 Updating 3D volume maximum displacements
 Box  1 Tries:        1 Accepted:        1 Max Disp.: 0.699E+04
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate Atom            12.         7.   0.213333
 Translate COM              7.         7.   2.000000
         Rotate             6.         6.   3.141593
 Updating 3D volume maximum displacements
 Box  1 Tries:        2 Accepted:        2 Max Disp.: 0.140E+05
       500 B: 1  0.1953E+04  0.4067E+05        101.9     1
Block Averages (BA) for block     5
BA Box: 1 Volume [A^3] 0.38233691E+05
BA Box: 1 V^2 [A^6] 0.15302851E+10
BA Box: 1 Specific density [g/ml] 0.21707787E-03
BA Box: 1 Total Classical 0.10972049E+04
BA Box: 1 Inter vdw       0.00000000E+00
BA Box: 1 Angle           0.00000000E+00
BA Box: 1 Torsion         0.00000000E+00
BA Box: 1 Intra vdw       0.00000000E+00
BA Box: 1 External Field  0.00000000E+00
BA Box: 1 Vibration       0.10972049E+04
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 0.27134731E-01
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Radius of Gyration Type:  1        1.03824

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

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)      34.38965       0.00000       0.00000
  hmatrix(2,x)       0.00000      34.38965       0.00000
  hmatrix(3,x)       0.00000       0.00000      34.38965

* 3D Volume Change Moves *
 Box  1 Tries:       45 Acp. Ratio:  0.711 Max Disp.: 0.140E+05

* Configurational-Bias SWAP Moves *
Molecule type:     1
  From box  1 to box  1 Attempted:      49 Grown:      49 Accepted:      47

* Configurational-Bias REGROWTH Moves *
 Molecule type:    1 Box:    1
     Length  Attempts  Regrown  Accepted  %Regrown   %Accep.
        1        29        29        28    100.00     96.55
        2        23        23        23    100.00    100.00
        3        29        29        28    100.00     96.55
        4        31        31        30    100.00     96.77
        5        21        21        20    100.00     95.24
        6        24        24        23    100.00     95.83
        7        51        51        51    100.00    100.00

* Atom Translation Moves *
Molecule:  1 Box: 1 Attempts:             96. Accepted:             51. Accepted:  53.125 %

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:             46. Accepted:             46. Accepted: 100.000 %

* Rotation Moves *
Molecule:  1 Box: 1 Attempts:             56. Accepted:             56. Accepted: 100.000 %

Final Energies for Box     1
Total molecules in this box          1
Molecules of type   1 :          1
 total vibration         1953.232 [K]         3.88149 [kcal/mol]
    regular              1953.232 [K]         3.88149 [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              1953.2320 [K]             3.881494 [kcal/mol]
Averages               Units Type       Box  1
 Volume                 nm^3       0.10423E+03
 Volume^2               nm^6       0.12318E+05
 Molecule Number                1        1.000
 Molar Volume         ml/mol       0.49158E+05
 Specific Density       g/ml        0.00009800
 Number Density         nm-3    1      0.01225
 Mole Fraction                  1    1.0000000
 Radius of Gyration        A    1    1.1281871
 Radial Pressure         kPa       0.50756E+02
 Radial p_i <x_i><p_v>   kPa    1  0.50756E+02
 Ideal Pressure          kPa       0.50756E+02
 Ideal p_i <N/V>kT       kPa    1  0.50756E+02
 -<dU/dV>                kPa       -.00000E+00
 Thermodynamic Pressure  kPa       0.50756E+02
 Thermo p_i <x_1><p_t>   kPa    1  0.50756E+02
 Total Classical           K        0.1019E+04
 Inter vdw                 K        0.0000E+00
 Angle                     K        0.0000E+00
 Torsion                   K        0.0000E+00
 Intra vdw                 K        0.0000E+00
 External Field            K        0.0000E+00
 Vibration                 K        0.1019E+04
 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        0.8476E+01
 pV: <p><V>           kJ/mol        0.3185E+01
 H: <U> + <p><V>      kJ/mol        0.1166E+02
 H: <U + pV>          kJ/mol        0.1097E+02
 S: (<H> - <G>)/T   kJ/K mol        0.3887E-01
 Z: <p><V>/<N>RT                      1.276854
 C_p: T^2<H^2>-<H>^2 J/K mol        0.2937E-01

Block Averages (  5 blocks) Units Type Box Average      Standard Deviation
 Specific Density            g/ml        1  0.98004E-04  0.59941E-04
 Radial Pressure              kPa        1  0.50756E+02  0.31043E+02
 Thermodynamic Pressure       kPa        1  0.50756E+02  0.31043E+02
 Total Classical                K        1  0.10195E+04  0.96365E+02
 Inter vdw                      K        1  0.00000E+00  0.00000E+00
 Angle                          K        1  0.00000E+00  0.00000E+00
 Torsion                        K        1  0.00000E+00  0.00000E+00
 Intra vdw                      K        1  0.00000E+00  0.00000E+00
 External Field                 K        1  0.00000E+00  0.00000E+00
 Vibration                      K        1  0.10195E+04  0.96365E+02
 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  0.12251E-01  0.74926E-02
 Mole Fraction                       1   1    1.0000000    0.0000000
 Molarity                       M    1   1  0.20350E-01  0.12446E-01
 Radius of Gyration             A    1   1      1.12819      0.06171

 -----block averages ------
Box:    1
Block Energy         Density        Radial Press.  Mol fracs
    1 0.11542516E+04 0.57039446E-04 0.29540650E+02 1.00000000
    2 0.88385362E+03 0.65090440E-04 0.33710248E+02 1.00000000
    3 0.96014563E+03 0.76661723E-04 0.39703000E+02 1.00000000
    4 0.10018417E+04 0.74150996E-04 0.38402698E+02 1.00000000
    5 0.10972049E+04 0.21707787E-03 0.11242433E+03 1.00000000
