 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: 0.600000    
 pressure:  100.000    
 nmolty:            1
 nmolectyp:          216
 numboxes:            1
 stepstyle: cycles  
 nstep:          100
 printfreq:           10
 blocksize:           20
 moviefreq:       100000
 backupfreq:         1000
 runoutput: full                
Full output of updates and block averages
 pdb_output_freq:        10000
 pressurefreq:           20
 trmaxdispfreq:            2
 volmaxdispfreq:           10
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_LJium                                                             
 classical_potential: Lennard-Jones                 
 READCLASSICAL: pot_num:     1 potential name: Lennard-Jones                 
 classical_mixrule: Lorentz-Berthelot             
 lshift:  T
 ltailc:  F
 rmin: 0.500000    
 rcut:  2.50000    
 rcutin:  1.00000    
 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:       216
Box:  1 inix,iniy,iniz:         6          6          6
Box idim hmatrix:    1 1    6.00000    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000    6.00000    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000    6.00000
 pmvol:  0.00000    
 pmvlpr:  1.00000    
 rmvol: 0.100000    
 tavol: 0.500000    
 pmcell: 0.500000E-02
 pmcellpr:  1.00000    
 rmcell:  1.00000    
 tacell: 0.500000    
 pm1boxcbswap:  0.00000    
 pm1cbswmt:  1.00000    
 pmavb1:  0.00000    
 pmavb1in: 0.500000    
 pmavb1mt:  1.00000    
moltyp:  1 pmavb1ct: 1.000000
 avb1rad:  1.00000    
 pmavb2:  0.00000    
 pmavb2in: 0.500000    
 pmavb2mt:  1.00000    
moltyp:  1 pmavb2ct: 1.000000
 avb2rad:  1.00000    
 pmavb3:  0.00000    
 pmavb3mt:  1.00000    
moltyp:  1 pmavb3ct: 1.000000
 avb3rad:  1.00000    
 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: 0.200000    
 pmplanebox:  1.00000    
 planewidth:  1.00000    
 pmrow: 0.500000    
 pmrowbox:  1.00000    
 rowwidth:  1.00000    
 pmtraat:  0.00000    
 pmtamt:  1.00000    
 rmtraa: 0.500000    
 tatraa: 0.500000    
 pmtracm:  1.00000    
 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 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 LJium      force field
 charge_assignment: manual                        
   Building the input file for molecule type:     1
unit:    1 name:lj1.0      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
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
 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     0.6022 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    0.16667    0.00000    0.00000
Box idim hinverse:    1 2    0.00000    0.16667    0.00000
Box idim hinverse:    1 3    0.00000    0.00000    0.16667
INITCONF: building template for molecule type:    1
Initial Structure Growth Trial:    1
 Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
Lennard-Jones 12-6 potential
    with a shift to zero at the cut-off
u(r) = 4*epsilon[(sigma/r)^12 - (sigma/r)^6] - shift
Num. Atom(i)    Num. Atom(j)         sigma    epsilon      shift     1-4sig     1-4eps
   1 lj1.0         1 lj1.0          1.0000     1.0000    -0.0163     1.0000     1.0000

Number of MC cycles:                  100
Number of molecules:                  216
Temperature [K]:         0.60000
External pressure [kPa]:       100.00000

Initial Energies for Box     1
Total molecules in this box        216
Molecules of type   1 :        216
 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           -719.207 [K]        -1.42922 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond       -719.207 [K]        -1.42922 [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          -719.20673312 [K]        -1.4292190145 [kcal/mol]
 initial virial pressure in box  1 =      240832.79

 +++++ 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            209.        24.   0.114833
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            218.       107.   0.112726
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            192.        87.   0.102157
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            236.       115.   0.099560
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            207.        99.   0.095232
 Updating unit cell maximum displacements
 Box  1 H-matrix(1,1) Tries:           0. Accepted:       0. Max Disp.: 0.100E+01
 Box  1 H-matrix(1,2) Tries:           2. Accepted:       1. Max Disp.: 0.100E+01
 Box  1 H-matrix(1,3) Tries:           2. Accepted:       1. Max Disp.: 0.100E+01
 Box  1 H-matrix(2,1) Tries:           4. Accepted:       2. Max Disp.: 0.100E+01
 Box  1 H-matrix(2,2) Tries:           2. Accepted:       1. Max Disp.: 0.100E+01
 Box  1 H-matrix(2,3) Tries:           1. Accepted:       0. Max Disp.: 0.100E+00
 Box  1 H-matrix(3,1) Tries:           0. Accepted:       0. Max Disp.: 0.100E+01
 Box  1 H-matrix(3,2) Tries:           4. Accepted:       0. Max Disp.: 0.100E+00
 Box  1 H-matrix(3,3) Tries:           0. Accepted:       0. Max Disp.: 0.100E+01
        10 B: 1 -0.1164E+04  0.2161E+03     240832.8   216
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            198.       110.   0.105813
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            225.       108.   0.101580
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            218.       112.   0.104376
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            222.       111.   0.104376
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            200.       116.   0.121076
 Updating unit cell maximum displacements
 Box  1 H-matrix(1,1) Tries:           0. Accepted:       0. Max Disp.: 0.100E+01
 Box  1 H-matrix(1,2) Tries:           1. Accepted:       1. Max Disp.: 0.200E+01
 Box  1 H-matrix(1,3) Tries:           0. Accepted:       0. Max Disp.: 0.100E+01
 Box  1 H-matrix(2,1) Tries:           0. Accepted:       0. Max Disp.: 0.100E+01
 Box  1 H-matrix(2,2) Tries:           6. Accepted:       0. Max Disp.: 0.100E+00
 Box  1 H-matrix(2,3) Tries:           0. Accepted:       0. Max Disp.: 0.100E+00
 Box  1 H-matrix(3,1) Tries:           0. Accepted:       0. Max Disp.: 0.100E+01
 Box  1 H-matrix(3,2) Tries:           0. Accepted:       0. Max Disp.: 0.100E+00
 Box  1 H-matrix(3,3) Tries:           1. Accepted:       1. Max Disp.: 0.200E+01
        20 B: 1 -0.1183E+04  0.2194E+03      82118.1   216
Block Averages (BA) for block     1
BA Box: 1 Volume [A^3] 0.21705817E+03
BA Box: 1 V^2 [A^6] 0.47116521E+05
BA Box: 1 Specific density [g/ml] 0.99517282E+00
BA Box: 1 Virial Pressure      [kPa] 0.82118062E+05
BA Box: 1 Total Classical -.11676281E+04
BA Box: 1 Inter vdw       -.11676281E+04
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       0.00000000E+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 0.99517270E+03
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.19669579E+06
BA Box: 1 Stress Tensor Virial S_yy          [kPa] -.11730715E+05
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.61389106E+05
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.30399818E+05
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.49510638E+04
BA Box: 1 Stress Tensor Virial S_yz          [kPa] -.84170854E+04
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        0.00000
 VOLNPT: move rejected, negative volume or bad trial hmatrix
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            210.        95.   0.109545
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            224.       112.   0.109545
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            218.       113.   0.113565
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            222.       117.   0.119704
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            209.       119.   0.136314
 Updating unit cell maximum displacements
 Box  1 H-matrix(1,1) Tries:           2. Accepted:       2. Max Disp.: 0.200E+01
 Box  1 H-matrix(1,2) Tries:           2. Accepted:       0. Max Disp.: 0.200E+00
 Box  1 H-matrix(1,3) Tries:           2. Accepted:       0. Max Disp.: 0.100E+00
 Box  1 H-matrix(2,1) Tries:           0. Accepted:       0. Max Disp.: 0.100E+01
 Box  1 H-matrix(2,2) Tries:           1. Accepted:       0. Max Disp.: 0.100E-01
 Box  1 H-matrix(2,3) Tries:           0. Accepted:       0. Max Disp.: 0.100E+00
 Box  1 H-matrix(3,1) Tries:           3. Accepted:       0. Max Disp.: 0.100E+00
 Box  1 H-matrix(3,2) Tries:           4. Accepted:       2. Max Disp.: 0.100E+00
 Box  1 H-matrix(3,3) Tries:           1. Accepted:       0. Max Disp.: 0.200E+00
        30 B: 1 -0.1261E+04  0.2359E+03      82118.1   216
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            207.       114.   0.150142
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            232.       111.   0.143671
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            237.       125.   0.151551
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            222.       116.   0.158378
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            219.       103.   0.148977
 Updating unit cell maximum displacements
 Box  1 H-matrix(1,1) Tries:           2. Accepted:       0. Max Disp.: 0.200E+00
 Box  1 H-matrix(1,2) Tries:           0. Accepted:       0. Max Disp.: 0.200E+00
 Box  1 H-matrix(1,3) Tries:           0. Accepted:       0. Max Disp.: 0.100E+00
 Box  1 H-matrix(2,1) Tries:           1. Accepted:       0. Max Disp.: 0.100E+00
 Box  1 H-matrix(2,2) Tries:           1. Accepted:       1. Max Disp.: 0.200E-01
 Box  1 H-matrix(2,3) Tries:           2. Accepted:       2. Max Disp.: 0.200E+00
 Box  1 H-matrix(3,1) Tries:           0. Accepted:       0. Max Disp.: 0.100E+00
 Box  1 H-matrix(3,2) Tries:           1. Accepted:       0. Max Disp.: 0.100E-01
 Box  1 H-matrix(3,3) Tries:           1. Accepted:       1. Max Disp.: 0.400E+00
        40 B: 1 -0.1244E+04  0.2413E+03      -1410.7   216
Block Averages (BA) for block     2
BA Box: 1 Volume [A^3] 0.22961770E+03
BA Box: 1 V^2 [A^6] 0.52783985E+05
BA Box: 1 Specific density [g/ml] 0.94177763E+00
BA Box: 1 Virial Pressure      [kPa] -.14107320E+04
BA Box: 1 Total Classical -.12268960E+04
BA Box: 1 Inter vdw       -.12268960E+04
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       0.00000000E+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 0.94177752E+03
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.19285466E+05
BA Box: 1 Stress Tensor Virial S_yy          [kPa] -.24414957E+05
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.89729461E+03
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.13241074E+05
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.55374021E+04
BA Box: 1 Stress Tensor Virial S_yz          [kPa] -.14438950E+04
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        0.00000
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            226.       117.   0.154250
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            204.       102.   0.154250
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            206.        98.   0.146762
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            226.       119.   0.154555
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            222.       118.   0.164302
 Updating unit cell maximum displacements
 Box  1 H-matrix(1,1) Tries:           3. Accepted:       3. Max Disp.: 0.400E+00
 Box  1 H-matrix(1,2) Tries:           2. Accepted:       2. Max Disp.: 0.400E+00
 Box  1 H-matrix(1,3) Tries:           2. Accepted:       2. Max Disp.: 0.200E+00
 Box  1 H-matrix(2,1) Tries:           1. Accepted:       1. Max Disp.: 0.200E+00
 Box  1 H-matrix(2,2) Tries:           2. Accepted:       2. Max Disp.: 0.400E-01
 Box  1 H-matrix(2,3) Tries:           1. Accepted:       0. Max Disp.: 0.200E-01
 Box  1 H-matrix(3,1) Tries:           2. Accepted:       1. Max Disp.: 0.100E+00
 Box  1 H-matrix(3,2) Tries:           0. Accepted:       0. Max Disp.: 0.100E-01
 Box  1 H-matrix(3,3) Tries:           1. Accepted:       0. Max Disp.: 0.400E-01
        50 B: 1 -0.1239E+04  0.2431E+03      -1410.7   216
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            203.       100.   0.161874
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            231.       109.   0.152764
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            210.       111.   0.161493
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            236.       120.   0.164230
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            197.       100.   0.166731
 Updating unit cell maximum displacements
 Box  1 H-matrix(1,1) Tries:           1. Accepted:       0. Max Disp.: 0.400E-01
 Box  1 H-matrix(1,2) Tries:           2. Accepted:       0. Max Disp.: 0.400E-01
 Box  1 H-matrix(1,3) Tries:           1. Accepted:       0. Max Disp.: 0.200E-01
 Box  1 H-matrix(2,1) Tries:           1. Accepted:       0. Max Disp.: 0.200E-01
 Box  1 H-matrix(2,2) Tries:           1. Accepted:       0. Max Disp.: 0.400E-02
 Box  1 H-matrix(2,3) Tries:           2. Accepted:       1. Max Disp.: 0.200E-01
 Box  1 H-matrix(3,1) Tries:           1. Accepted:       1. Max Disp.: 0.200E+00
 Box  1 H-matrix(3,2) Tries:           1. Accepted:       0. Max Disp.: 0.100E-02
 Box  1 H-matrix(3,3) Tries:           1. Accepted:       1. Max Disp.: 0.800E-01
        60 B: 1 -0.1242E+04  0.2423E+03      -1732.3   216
Block Averages (BA) for block     3
BA Box: 1 Volume [A^3] 0.24234614E+03
BA Box: 1 V^2 [A^6] 0.58732256E+05
BA Box: 1 Specific density [g/ml] 0.89129641E+00
BA Box: 1 Virial Pressure      [kPa] -.17322729E+04
BA Box: 1 Total Classical -.12413306E+04
BA Box: 1 Inter vdw       -.12413306E+04
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       0.00000000E+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 0.89129631E+03
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.10892426E+05
BA Box: 1 Stress Tensor Virial S_yy          [kPa] -.25023108E+05
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.89338637E+04
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.93516799E+04
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.11621867E+05
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.16094937E+04
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        0.00000
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            239.       115.   0.160453
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            219.        97.   0.142136
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            211.       111.   0.149546
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            198.        99.   0.149546
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            206.       114.   0.165517
 Updating unit cell maximum displacements
 Box  1 H-matrix(1,1) Tries:           0. Accepted:       0. Max Disp.: 0.400E-01
 Box  1 H-matrix(1,2) Tries:           2. Accepted:       0. Max Disp.: 0.400E-02
 Box  1 H-matrix(1,3) Tries:           1. Accepted:       1. Max Disp.: 0.400E-01
 Box  1 H-matrix(2,1) Tries:           1. Accepted:       1. Max Disp.: 0.400E-01
 Box  1 H-matrix(2,2) Tries:           0. Accepted:       0. Max Disp.: 0.400E-02
 Box  1 H-matrix(2,3) Tries:           0. Accepted:       0. Max Disp.: 0.200E-01
 Box  1 H-matrix(3,1) Tries:           1. Accepted:       1. Max Disp.: 0.400E+00
 Box  1 H-matrix(3,2) Tries:           3. Accepted:       3. Max Disp.: 0.200E-02
 Box  1 H-matrix(3,3) Tries:           1. Accepted:       1. Max Disp.: 0.160E+00
        70 B: 1 -0.1228E+04  0.2439E+03      -1732.3   216
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            207.        97.   0.155122
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            220.       121.   0.170635
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            213.        93.   0.149005
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            213.       108.   0.151103
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            225.       124.   0.166550
 Updating unit cell maximum displacements
 Box  1 H-matrix(1,1) Tries:           3. Accepted:       2. Max Disp.: 0.533E-01
 Box  1 H-matrix(1,2) Tries:           2. Accepted:       2. Max Disp.: 0.800E-02
 Box  1 H-matrix(1,3) Tries:           2. Accepted:       2. Max Disp.: 0.800E-01
 Box  1 H-matrix(2,1) Tries:           0. Accepted:       0. Max Disp.: 0.400E-01
 Box  1 H-matrix(2,2) Tries:           1. Accepted:       1. Max Disp.: 0.800E-02
 Box  1 H-matrix(2,3) Tries:           0. Accepted:       0. Max Disp.: 0.200E-01
 Box  1 H-matrix(3,1) Tries:           4. Accepted:       0. Max Disp.: 0.400E-01
 Box  1 H-matrix(3,2) Tries:           2. Accepted:       2. Max Disp.: 0.400E-02
 Box  1 H-matrix(3,3) Tries:           1. Accepted:       0. Max Disp.: 0.160E-01
        80 B: 1 -0.1239E+04  0.2448E+03      -7139.5   216
Block Averages (BA) for block     4
BA Box: 1 Volume [A^3] 0.24363576E+03
BA Box: 1 V^2 [A^6] 0.59358727E+05
BA Box: 1 Specific density [g/ml] 0.88657457E+00
BA Box: 1 Virial Pressure      [kPa] -.71394995E+04
BA Box: 1 Total Classical -.12354433E+04
BA Box: 1 Inter vdw       -.12354433E+04
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       0.00000000E+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 0.88657446E+03
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.94108619E+04
BA Box: 1 Stress Tensor Virial S_yy          [kPa] -.28434548E+05
BA Box: 1 Stress Tensor Virial S_zz          [kPa] -.23948125E+04
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.11721919E+05
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.58134890E+04
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.32399588E+04
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        0.00000
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            218.       100.   0.152798
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            220.       103.   0.143074
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            210.       105.   0.143074
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            214.       115.   0.153771
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            219.       100.   0.140431
 Updating unit cell maximum displacements
 Box  1 H-matrix(1,1) Tries:           0. Accepted:       0. Max Disp.: 0.533E-01
 Box  1 H-matrix(1,2) Tries:           2. Accepted:       2. Max Disp.: 0.160E-01
 Box  1 H-matrix(1,3) Tries:           3. Accepted:       2. Max Disp.: 0.107E+00
 Box  1 H-matrix(2,1) Tries:           1. Accepted:       1. Max Disp.: 0.800E-01
 Box  1 H-matrix(2,2) Tries:           1. Accepted:       1. Max Disp.: 0.160E-01
 Box  1 H-matrix(2,3) Tries:           1. Accepted:       1. Max Disp.: 0.400E-01
 Box  1 H-matrix(3,1) Tries:           1. Accepted:       1. Max Disp.: 0.800E-01
 Box  1 H-matrix(3,2) Tries:           0. Accepted:       0. Max Disp.: 0.400E-02
 Box  1 H-matrix(3,3) Tries:           1. Accepted:       1. Max Disp.: 0.320E-01
        90 B: 1 -0.1232E+04  0.2440E+03      -7139.5   216
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            210.        94.   0.125719
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            227.       133.   0.147318
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            227.       127.   0.164840
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            224.       102.   0.150123
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            221.       112.   0.152160
 Updating unit cell maximum displacements
 Box  1 H-matrix(1,1) Tries:           1. Accepted:       0. Max Disp.: 0.533E-02
 Box  1 H-matrix(1,2) Tries:           0. Accepted:       0. Max Disp.: 0.160E-01
 Box  1 H-matrix(1,3) Tries:           1. Accepted:       1. Max Disp.: 0.213E+00
 Box  1 H-matrix(2,1) Tries:           1. Accepted:       1. Max Disp.: 0.160E+00
 Box  1 H-matrix(2,2) Tries:           2. Accepted:       2. Max Disp.: 0.320E-01
 Box  1 H-matrix(2,3) Tries:           2. Accepted:       2. Max Disp.: 0.800E-01
 Box  1 H-matrix(3,1) Tries:           1. Accepted:       1. Max Disp.: 0.160E+00
 Box  1 H-matrix(3,2) Tries:           1. Accepted:       1. Max Disp.: 0.800E-02
 Box  1 H-matrix(3,3) Tries:           1. Accepted:       1. Max Disp.: 0.640E-01
       100 B: 1 -0.1223E+04  0.2429E+03       2584.6   216
Block Averages (BA) for block     5
BA Box: 1 Volume [A^3] 0.24372469E+03
BA Box: 1 V^2 [A^6] 0.59402165E+05
BA Box: 1 Specific density [g/ml] 0.88625257E+00
BA Box: 1 Virial Pressure      [kPa] 0.25845518E+04
BA Box: 1 Total Classical -.12344084E+04
BA Box: 1 Inter vdw       -.12344084E+04
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       0.00000000E+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 0.88625247E+03
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.10435901E+05
BA Box: 1 Stress Tensor Virial S_yy          [kPa] -.10931678E+05
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.82494330E+04
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.12092181E+05
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.45104211E+04
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.43596318E+03
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        0.00000

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

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)       6.52719       0.95890      -0.48186
  hmatrix(2,x)      -0.01902       5.98025      -0.07796
  hmatrix(3,x)       0.09063      -0.06503       6.21477

* Unit Cell Perturbation Moves *
 Box  1 H-matrix(1,1) Tries:          12. Acp. Ratio:  0.583 Max Disp.: 0.533E-02
 Box  1 H-matrix(1,2) Tries:          15. Acp. Ratio:  0.533 Max Disp.: 0.160E-01
 Box  1 H-matrix(1,3) Tries:          14. Acp. Ratio:  0.643 Max Disp.: 0.213E+00
 Box  1 H-matrix(2,1) Tries:          10. Acp. Ratio:  0.600 Max Disp.: 0.160E+00
 Box  1 H-matrix(2,2) Tries:          17. Acp. Ratio:  0.471 Max Disp.: 0.320E-01
 Box  1 H-matrix(2,3) Tries:           9. Acp. Ratio:  0.667 Max Disp.: 0.800E-01
 Box  1 H-matrix(3,1) Tries:          13. Acp. Ratio:  0.385 Max Disp.: 0.160E+00
 Box  1 H-matrix(3,2) Tries:          16. Acp. Ratio:  0.500 Max Disp.: 0.800E-02
 Box  1 H-matrix(3,3) Tries:           9. Acp. Ratio:  0.667 Max Disp.: 0.640E-01

* Plane Shift Moves *
Box  1 Perpendicular Dimension 1 Attempts       1367 Accepted          0
Box  1 Perpendicular Dimension 2 Attempts       1431 Accepted         14
Box  1 Perpendicular Dimension 3 Attempts       1396 Accepted          1

* Row Shift Moves *
Box  1 Row Dimension 1 Attempts       2145 Accepted         77
Box  1 Row Dimension 2 Attempts       2130 Accepted         41
Box  1 Row Dimension 3 Attempts       2189 Accepted         53

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:          10827. Accepted:           5378. Accepted:  49.672 %

Final Energies for Box     1
Total molecules in this box        216
Molecules of type   1 :        216
 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          -1222.651 [K]        -2.42967 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond      -1222.651 [K]        -2.42967 [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             -1222.6512 [K]            -2.429672 [kcal/mol]
Averages               Units Type       Box  1
 Volume                 nm^3       0.23528E+00
 Volume^2               nm^6       0.55479E-01
 Molecule Number                1      216.000
 Molar Volume         ml/mol       0.65442E+00
 Specific Density       g/ml        0.92021480
 Number Density         nm-3    1    920.21469
 Mole Fraction                  1    1.0000000
 Radius of Gyration        A    1    0.0000000
 Virial Pressure         kPa       0.14884E+05
 Virial S_xx             kPa       0.49344E+05
 Virial S_yy             kPa       -.20107E+05
 Virial S_zz             kPa       0.15415E+05
 Virial S_xy             kPa       0.15361E+05
 Virial S_xz             kPa       0.64868E+04
 Virial S_yz             kPa       -.91511E+03
 Virial P_tail           kPa       0.00000E+00
 Virial p_i <x_i><p_v>   kPa    1  0.14884E+05
 Ideal Pressure          kPa       0.76252E+04
 Ideal p_i <N/V>kT       kPa    1  0.76252E+04
 Total Classical           K       -0.1221E+04
 Inter vdw                 K       -0.1221E+04
 Angle                     K        0.0000E+00
 Torsion                   K        0.0000E+00
 Intra vdw                 K        0.0000E+00
 External Field            K        0.0000E+00
 Vibration                 K        0.0000E+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       -0.1015E+02
 pV: <p><V>           kJ/mol        0.2108E+01
 H: <U> + <p><V>      kJ/mol       -0.8044E+01
 H: <U + pV>          kJ/mol       -0.8252E+01
 S: (<H> - <G>)/T   kJ/K mol       -0.1341E+02
 Z: <p><V>/<N>RT                      1.956502
 C_p: T^2<H^2>-<H>^2 J/K mol        0.7252E+04

Block Averages (  5 blocks) Units Type Box Average      Standard Deviation
 Specific Density            g/ml        1  0.92021E+00  0.42907E-01
 Virial Pressure              kPa        1  0.14884E+05  0.33759E+05
 Virial S_xx                  kPa        1  0.49344E+05  0.73761E+05
 Virial S_yy                  kPa        1 -0.20107E+05  0.72996E+04
 Virial S_zz                  kPa        1  0.15415E+05  0.23388E+05
 Virial S_xy                  kPa        1  0.15361E+05  0.76250E+04
 Virial S_xz                  kPa        1  0.64868E+04  0.26072E+04
 Virial S_yz                  kPa        1 -0.91511E+03  0.40503E+04
 Virial P_tail                kPa        1  0.00000E+00  0.00000E+00
 Total Classical                K        1 -0.12211E+04  0.27148E+02
 Inter vdw                      K        1 -0.12211E+04  0.27148E+02
 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  0.00000E+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  0.92021E+03  0.42907E+02
 Mole Fraction                       1   1    1.0000000    0.0000000
 Molarity                       M    1   1  0.15286E+04  0.71274E+02
 Radius of Gyration             A    1   1      0.00000      0.00000

 -----block averages ------
Box:    1
Block Energy         Density        Virial Press.  Mol fracs
    1 -.11676281E+04 0.99517282E+00 0.82118062E+05 1.00000000
    2 -.12268960E+04 0.94177763E+00 -.14107320E+04 1.00000000
    3 -.12413306E+04 0.89129641E+00 -.17322729E+04 1.00000000
    4 -.12354433E+04 0.88657457E+00 -.71394995E+04 1.00000000
    5 -.12344084E+04 0.88625257E+00 0.25845518E+04 1.00000000
