 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: nvt                           
 temperature:  300.000    
 nmolty:            1
 nmolectyp:          570
 numboxes:            1
 stepstyle: cycles  
 nstep:           10
 printfreq:            1
 blocksize:            2
 moviefreq:            1
 backupfreq:         1000
 runoutput: full                
Full output of updates and block averages
 pdb_output_freq:            1
 pressurefreq:         2000
 trmaxdispfreq:            1
 volmaxdispfreq:            5
 potentialstyle: internal                      
 ffnumber:            1
 ff_filename:
/towheebase/ForceFields/towhee_ff_SPC-E                                                             
 classical_potential: Lennard-Jones                 
 READCLASSICAL: pot_num:     1 potential name: Lennard-Jones                 
 classical_mixrule: Lorentz-Berthelot             
 lshift:  T
 ltailc:  F
 rmin: 0.100000    
 rcut:  10.0000    
 rcutin:  10.0000    
 electrostatic_form: coulomb                                           
 coulombstyle: ewald_fixed_kmax    
 kalp:  5.60000    
 kmax:            5
 dielect:  1.00000    
 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
 nfield:            1
Field:     1 fieldtype: Hard Wall           
 hrdbox:            1
 hrdxyz: z          
 hrdcen:  0.00000    
 hrdrad:  26.0000    
 hrd_repulsion_style: centers    
 Centers of all atoms are excluded from the hard wall
 hrd_energy_type: infinite   
 Infinitely high energy inside of wall
 No solvation model used
 linit:  F
 initboxtype: dimensions          
initstyle Box:    1
 full cbmc           
Box:  1 initlattice: simple cubic        
Box:  1 initmol:       570
Box:  1 inix,iniy,iniz:         8          8         11
Box idim hmatrix:    1 1   22.17487    0.00000    0.00000
Box idim hmatrix:    1 2    0.00000   24.00500    0.00000
Box idim hmatrix:    1 3    0.00000    0.00000   80.00000
 pm1boxcbswap: 0.500000E-01
 pm1cbswmt:  1.00000    
 pmavb1:  0.00000    
 pmavb1in: 0.500000    
 pmavb1mt:  1.00000    
moltyp:  1 pmavb1ct: 1.000000
 avb1rad:  8.00000    
 pmavb2:  0.00000    
 pmavb2in: 0.500000    
 pmavb2mt:  1.00000    
moltyp:  1 pmavb2ct: 1.000000
 avb2rad:  8.00000    
 pmavb3:  0.00000    
 pmavb3mt:  1.00000    
moltyp:  1 pmavb3ct: 1.000000
 avb3rad:  8.00000    
 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: 0.550000    
 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:            3
 nmaxcbmc:            3
 lpdbnames:  F
   using the SPC-E      force field
 charge_assignment: manual                        
   Building the input file for molecule type:     1
unit:    1 name:OW         charge:  -0.84760
unit:    2 name:HW         charge:   0.42380
unit:    3 name:HW         charge:   0.42380
 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
Type:      1 Style: Fixed  Length: 1.0000
Angle Types
Type:   1 Style: Fixed Angle  Angle:    109.470
Torsion Types
   No Torsion Types
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
 External fields specified
 Coulombic inter- and intra-molecular interactions
     with an Ewald sum 
     including the real-space terms up to half the shortest box length

Molecular mass for molecule type     1 is    18.0148 g/mol
 Reading in initial conformation from towhee_inital
Initial version:    1
 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
 new maximum displacements read from towhee_initial
box:     1
molecule type:     1
 Max displacement for Atom translate:   0.500000
 Max displacement for COM translate:   0.153053
 Max displacement for rotation:   0.672082
 Max disp. for unit cell perturbation

 new box dimensions read from towhee_initial
 Box  1 hmatrix(1,x):       22.17487       0.00000       0.00000
 Box  1 hmatrix(2,x):        0.00000      24.00500       0.00000
 Box  1 hmatrix(3,x):        0.00000       0.00000      80.00000

Box:     1 Initial calp:    0.25254
Box:     1 Initial kmax:     5
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 OW            1 OW             3.1656    78.1970    -0.3144     0.0000     0.0000
   1 OW            2 HW             1.5828     0.0000     0.0000     0.0000     0.0000
   2 HW            2 HW             0.0000     0.0000     0.0000     0.0000     0.0000

Number of MC cycles:                   10
Number of molecules:                  570
Temperature [K]:       300.00000

Initial Energies for Box     1
Total molecules in this box        570
Molecules of type   1 :        570
 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        2208926.827 [K]      4389.61439 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond    2208926.827 [K]      4389.61439 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
 total coulombic     -1602668.025 [K]     -3184.84729 [kcal/mol]
    real space       -1561591.107 [K]     -3103.21859 [kcal/mol]
      intramolec.           0.000 [K]         0.00000 [kcal/mol]
      intermolec.    -1561591.107 [K]     -3103.21859 [kcal/mol]
    self            -14624339.805 [K]    -29061.71975 [kcal/mol]
    correction       14480427.122 [K]     28775.73419 [kcal/mol]
    recip sum          102835.765 [K]       204.35686 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical            606258.8021 [K]          1204.767097 [kcal/mol]
 initial virial pressure in box  1 =     3193710.13

 +++++ 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            255.       168.   0.201670
         Rotate           290.        82.   0.380074
         1 B: 1  0.4089E+06  0.4258E+05    3193710.1   570
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            296.       174.   0.237099
         Rotate           253.       111.   0.333504
         2 B: 1  0.2453E+06  0.4258E+05    3193710.1   570
Block Averages (BA) for block     1
BA Box: 1 Volume [A^3] 0.42584617E+05
BA Box: 1 V^2 [A^6] 0.18134496E+10
BA Box: 1 Specific density [g/ml] 0.40041244E+00
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.41348413E+06
BA Box: 1 Inter vdw       0.21268836E+07
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         -.17133995E+07
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 0.13385115E+02
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        0.32821
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            294.       165.   0.266131
         Rotate           248.       112.   0.301229
         3 B: 1  0.5809E+05  0.4258E+05    3193710.1   570
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            297.       156.   0.279572
         Rotate           248.       123.   0.298800
         4 B: 1 -0.1161E+06  0.4258E+05    3193710.1   570
Block Averages (BA) for block     2
BA Box: 1 Volume [A^3] 0.42584617E+05
BA Box: 1 V^2 [A^6] 0.18134496E+10
BA Box: 1 Specific density [g/ml] 0.40041244E+00
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical 0.65090042E+05
BA Box: 1 Inter vdw       0.19326367E+07
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         -.18675466E+07
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 0.13385115E+02
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        0.32821
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            281.       139.   0.276588
         Rotate           253.       132.   0.311791
         5 B: 1 -0.2433E+06  0.4258E+05    3193710.1   570
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            307.       172.   0.309922
         Rotate           236.       118.   0.311791
         6 B: 1 -0.3583E+06  0.4258E+05    3193710.1   570
Block Averages (BA) for block     3
BA Box: 1 Volume [A^3] 0.42584617E+05
BA Box: 1 V^2 [A^6] 0.18134496E+10
BA Box: 1 Specific density [g/ml] 0.40041244E+00
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical -.23983758E+06
BA Box: 1 Inter vdw       0.17555658E+07
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         -.19954034E+07
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 0.13385115E+02
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        0.32821
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            272.       134.   0.305365
         Rotate           261.       128.   0.305818
         7 B: 1 -0.4827E+06  0.4258E+05    3193710.1   570
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            286.       153.   0.326719
         Rotate           261.       124.   0.290586
         8 B: 1 -0.6333E+06  0.4258E+05    3193710.1   570
Block Averages (BA) for block     4
BA Box: 1 Volume [A^3] 0.42584617E+05
BA Box: 1 V^2 [A^6] 0.18134496E+10
BA Box: 1 Specific density [g/ml] 0.40041244E+00
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical -.48971303E+06
BA Box: 1 Inter vdw       0.15971698E+07
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         -.20868829E+07
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 0.13385115E+02
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        0.32821
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            283.       128.   0.295548
         Rotate           262.       123.   0.272840
         9 B: 1 -0.7465E+06  0.4258E+05    3193710.1   570
              Updating maximum translational/rotational displacements
 Box: 1 Molecule:  1  Attempts   Accepted   New Displacement
 Translate COM            290.       144.   0.293509
         Rotate           248.       129.   0.283842
        10 B: 1 -0.8460E+06  0.4258E+05    3193710.1   570
Block Averages (BA) for block     5
BA Box: 1 Volume [A^3] 0.42584617E+05
BA Box: 1 V^2 [A^6] 0.18134496E+10
BA Box: 1 Specific density [g/ml] 0.40041244E+00
BA Box: 1 Virial Pressure      [kPa] 0.00000000E+00
BA Box: 1 Total Classical -.74372646E+06
BA Box: 1 Inter vdw       0.14491848E+07
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         -.21929113E+07
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 0.13385115E+02
BA Box: 1 Mol Fraction Type   1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_zz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xy          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_xz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial S_yz          [kPa] 0.00000000E+00
BA Box: 1 Stress Tensor Virial P_tail        [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type:  1        0.32821

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

 Final hmatrix (general box dimensions) 
Box:     1
  hmatrix(1,x)      22.17487       0.00000       0.00000
  hmatrix(2,x)       0.00000      24.00500       0.00000
  hmatrix(3,x)       0.00000       0.00000      80.00000

* Configurational-Bias SWAP Moves *
Molecule type:     1
  From box  1 to box  1 Attempted:     279 Grown:     277 Accepted:       3

* COM Translation Moves *
Molecule:  1 Box: 1 Attempts:           2861. Accepted:           1533. Accepted:  53.583 %

* Rotation Moves *
Molecule:  1 Box: 1 Attempts:           2560. Accepted:           1182. Accepted:  46.172 %

Final Energies for Box     1
Total molecules in this box        570
Molecules of type   1 :        570
 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        1383046.637 [K]      2748.41219 [kcal/mol]
    intramolecular          0.000 [K]         0.00000 [kcal/mol]
    2-body nonbond    1383046.637 [K]      2748.41219 [kcal/mol]
    3-body nonbond          0.000 [K]         0.00000 [kcal/mol]
 total coulombic     -2229072.458 [K]     -4429.64810 [kcal/mol]
    real space       -2144068.758 [K]     -4260.72741 [kcal/mol]
      intramolec.           0.000 [K]         0.00000 [kcal/mol]
      intermolec.    -2144068.758 [K]     -4260.72741 [kcal/mol]
    self            -14624339.805 [K]    -29061.71975 [kcal/mol]
    correction       14480427.122 [K]     28775.73419 [kcal/mol]
    recip sum           58908.983 [K]       117.06486 [kcal/mol]
 external field             0.000 [K]         0.00000 [kcal/mol]
 solvation                  0.000 [K]         0.00000 [kcal/mol]
 total classical           -846025.8216 [K]         -1681.235916 [kcal/mol]
Averages               Units Type       Box  1
 Volume                 nm^3       0.42585E+02
 Volume^2               nm^6       0.18134E+04
 Molecule Number                1      570.000
 Molar Volume         ml/mol       0.44991E+02
 Specific Density       g/ml        0.40041244
 Number Density         nm-3    1     13.38512
 Mole Fraction                  1    1.0000000
 Radius of Gyration        A    1    0.3282120
 Ideal Pressure          kPa       0.55457E+05
 Ideal p_i <N/V>kT       kPa    1  0.55457E+05
 Total Classical           K       -0.1989E+06
 Inter vdw                 K        0.1772E+07
 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       -0.1971E+07
 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       -0.1654E+04
 C_v: T^2<H^2>-<H>^2 J/K mol        0.1599E+08

Block Averages (  5 blocks) Units Type Box Average      Standard Deviation
 Specific Density            g/ml        1  0.40041E+00  0.00000E+00
 Total Classical                K        1 -0.19894E+06  0.40689E+06
 Inter vdw                      K        1  0.17723E+07  0.23950E+06
 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 -0.19712E+07  0.16753E+06
 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  0.13385E+02  0.00000E+00
 Mole Fraction                       1   1    1.0000000    0.0000000
 Molarity                       M    1   1  0.22234E+02  0.00000E+00
 Radius of Gyration             A    1   1      0.32821      0.00000

 -----block averages ------
Box:    1
Block Energy         Density        Virial Press.  Mol fracs
    1 0.41348413E+06 0.40041244E+00 0.00000000E+00 1.00000000
    2 0.65090042E+05 0.40041244E+00 0.00000000E+00 1.00000000
    3 -.23983758E+06 0.40041244E+00 0.00000000E+00 1.00000000
    4 -.48971303E+06 0.40041244E+00 0.00000000E+00 1.00000000
    5 -.74372646E+06 0.40041244E+00 0.00000000E+00 1.00000000
