MCCCS Towhee - Version 7.0.4 (September 18 2012)
Copyright (C) <2012> Marcus G. Martin
Code Contributors for 2012: Marcus G. Martin;
Copyright (C) <2011> Marcus G. Martin
Code Contributors for 2011: Fred James; Marcus G. Martin; Suleiman Oloriegbe;
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
ensemble: uvt
temperature: 77.0000
nmolty: 1
nmolectyp: 800
chempot: -10.1051
numboxes: 1
stepstyle: moves
nstep: 5000
printfreq: 500
blocksize: 1000
moviefreq: 1000
backupfreq: 1000
runoutput: full
Full output of updates and block averages
pdb_output_freq: 1000
loutdft: F
loutlammps: F
louthist: T
hist_label: 1
hist_suffix: d
hist_nequil: 10
histcalcfreq: 200
histdumpfreq: 400
pressurefreq: 1000
trmaxdispfreq: 100
volmaxdispfreq: 10000
potentialstyle: internal
ffnumber: 1
ff_filename:
/towheebase/ForceFields/towhee_ff_Last1993
classical_potential: Lennard-Jones
READCLASSICAL: pot_num: 1 potential name: Lennard-Jones
classical_mixrule: Geometric
lshift: F
ltailc: T
rmin: 1.00000
rcut: 10.0000
rcutin: 10.0000
electrostatic_form: none
Setting up force field parameters from files
opening forcefield file: 1
Geometric Mixing rules
Geometric mean of all nonbond coefficients
default max_bond_length: 3.00
nfield: 3
Field: 1 fieldtype: Hard Wall
hrdbox: 1
hrdxyz: z
hrdcen: 0.00000
hrdrad: 5.00000
hrd_repulsion_style: centers
Centers of all atoms are excluded from the hard wall
hrd_energy_type: infinite
Infinitely high energy inside of wall
Field: 2 fieldtype: Steele Wall
steele box: 1
steele xyz: z
steele surface: 5.00000
steele dir: 1
steele cutoff: 40.0000
steele shift: F
steele delta: 3.35000
steele rho_s: 1.14000
steele ntype: 1
type: 1 steele name:N2
type: 1 sigma_sf: 3.49400
type: 1 epsilon_sf: 53.22000
Field: 3 fieldtype: Steele Wall
steele box: 1
steele xyz: z
steele surface: 45.0000
steele dir: -1
steele cutoff: 40.0000
steele shift: F
steele delta: 3.35000
steele rho_s: 0.114000
steele ntype: 1
type: 1 steele name:N2
type: 1 sigma_sf: 3.49400
type: 1 epsilon_sf: 53.22000
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 30.00000 0.00000 0.00000
Box idim hmatrix: 1 2 0.00000 30.00000 0.00000
Box idim hmatrix: 1 3 0.00000 0.00000 50.00000
pmuvtcbswap: 0.200000
pmuvtcbmt: 1.00000
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: 0.500000
pmback: 0.00000
pmbkmt: 1.00000
pmpivot: 0.00000
pmpivmt: 1.00000
pmconrot: 0.00000
pmcrmt: 1.00000
pmcrback: 0.00000
pmcrbmt: 1.00000
pmplane: 0.00000
pmplanebox: 1.00000
planewidth: 1.00000
pmrow: 0.00000
pmrowbox: 1.00000
rowwidth: 1.00000
pmtraat: 0.00000
pmtamt: 1.00000
rmtraa: 0.500000
tatraa: 0.500000
pmtracm: 0.600000
pmtcmt: 1.00000
rmtrac: 0.500000
tatrac: 0.500000
pmrotate: 1.00000
pmromt: 1.00000
rmrot: 0.500000E-01
tarot: 0.500000
cbmc_formulation: Martin and Siepmann 1999 + Martin and Thompson 2004
Original Coupled-Decoupled formulation from
M.G. Martin; J.I. Siepmann; J. Phys. Chem. B103 2977-2980 (1999)
with a decoupled bond length selection from
M.G. Martin; A.P. Thompson; Fluid Phase Equilib. 217 105-110 (2004)
cbmc_setting_style: default ideal
input_style: basic connectivity map
nunit: 1
nmaxcbmc: 1
lpdbnames: F
using the Last1993 force field
charge_assignment: manual
Building the input file for molecule type: 1
unit: 1 name:N2 charge: 0.00000
Verifying input structures are consistent
Determining CBMC bond distributions
for molecule type 1
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
Grand 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
Molecular mass for molecule type 1 is 28.0140 g/mol
Calling initconf
Selected random number generator DX-1597-2-7 and single integer seed 1302002
Testing random number generator using the single integer seed
0.812479 0.687663 0.080298 0.200888 0.516914
10 million RNG sum (approximately 5 million): 4999978.2264809748
Box idim hinverse: 1 1 0.03333 0.00000 0.00000
Box idim hinverse: 1 2 0.00000 0.03333 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
Lennard-Jones 12-6 potential
with tail corrections
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 N2 1 N2 3.5720 93.9800 0.0000 0.0000 0.0000
Number of MC moves: 5000
Number of molecules: 800
Temperature [K]: 77.00000
Initial Energies for Box 1
Total molecules in this box 1
Molecules of type 1 : 1
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 -0.036 [K] -0.00007 [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]
tail correct. -0.036 [K] -0.00007 [kcal/mol]
external field -39.716 [K] -0.07892 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical -39.75268323 [K] -0.0789971619 [kcal/mol]
initial virial pressure in box 1 = 23.60
+++++ start of markov chain +++++
Move Box Energy [K] Volume [A^3] Press. [kPa] Molecules
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 44. 32. 0.727273
Rotate 45. 45. 0.100000
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 39. 20. 0.745921
Rotate 39. 39. 0.200000
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 40. 24. 0.895105
Rotate 42. 42. 0.400000
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 42. 23. 0.980353
Rotate 39. 39. 0.800000
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 50. 30. 1.176424
Rotate 39. 39. 1.600000
500 B: 1 -0.1907E+06 0.4500E+05 23.6 46
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 30. 12. 0.941139
Rotate 42. 42. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 34. 22. 1.217944
Rotate 45. 45. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 38. 20. 1.282047
Rotate 38. 38. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 39. 18. 1.183428
Rotate 42. 42. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 43. 21. 1.155906
Rotate 35. 35. 3.141593
1000 B: 1 -0.3134E+06 0.4500E+05 23429.5 102
Block Averages (BA) for block 1
BA Box: 1 Volume [A^3] 0.45000000E+05
BA Box: 1 V^2 [A^6] 0.20250000E+10
BA Box: 1 Specific density [g/ml] 0.50967339E-01
BA Box: 1 Virial Pressure [kPa] 0.23429534E+05
BA Box: 1 Total Classical -.18601445E+06
BA Box: 1 Inter vdw 0.18082990E+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 -.18782275E+06
BA Box: 1 Vibration 0.00000000E+00
BA Box: 1 Coulomb 0.00000000E+00
BA Box: 1 Tail vdw -.12181350E+03
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 -.10769639E+05
BA Box: 1 Number density [nm-3] Type 1 0.10956222E+01
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx [kPa] 0.20586794E+05
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.36775363E+05
BA Box: 1 Stress Tensor Virial S_zz [kPa] 0.13621525E+05
BA Box: 1 Stress Tensor Virial S_xy [kPa] -.71524153E+04
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.60587671E+04
BA Box: 1 Stress Tensor Virial S_yz [kPa] -.34954602E+04
BA Box: 1 Stress Tensor Virial P_tail [kPa] -.23169338E+03
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 50. 25. 1.155906
Rotate 34. 34. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 32. 22. 1.589371
Rotate 52. 52. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 44. 25. 1.806103
Rotate 42. 42. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 46. 21. 1.649051
Rotate 40. 40. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 46. 25. 1.792447
Rotate 35. 35. 3.141593
1500 B: 1 -0.3829E+06 0.4500E+05 23429.5 143
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 32. 17. 1.904475
Rotate 49. 49. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 38. 15. 1.503533
Rotate 41. 41. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 36. 15. 1.252944
Rotate 42. 42. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 40. 22. 1.378238
Rotate 41. 41. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 35. 18. 1.417616
Rotate 43. 43. 3.141593
2000 B: 1 -0.4471E+06 0.4500E+05 32041.2 194
Block Averages (BA) for block 2
BA Box: 1 Volume [A^3] 0.45000000E+05
BA Box: 1 V^2 [A^6] 0.20250000E+10
BA Box: 1 Specific density [g/ml] 0.15051507E+00
BA Box: 1 Virial Pressure [kPa] 0.32041243E+05
BA Box: 1 Total Classical -.38438732E+06
BA Box: 1 Inter vdw -.86142308E+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 -.37577309E+06
BA Box: 1 Vibration 0.00000000E+00
BA Box: 1 Coulomb 0.00000000E+00
BA Box: 1 Tail vdw -.79501040E+03
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 -.11108586E+05
BA Box: 1 Number density [nm-3] Type 1 0.32355556E+01
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx [kPa] 0.24677247E+05
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.47963415E+05
BA Box: 1 Stress Tensor Virial S_zz [kPa] 0.25997488E+05
BA Box: 1 Stress Tensor Virial S_xy [kPa] -.25018379E+04
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.30455233E+04
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.54509960E+04
BA Box: 1 Stress Tensor Virial P_tail [kPa] -.83814032E+03
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 44. 22. 1.417616
Rotate 39. 39. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 39. 20. 1.453966
Rotate 36. 36. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 40. 20. 1.453966
Rotate 40. 40. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 35. 21. 1.744759
Rotate 44. 44. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 46. 21. 1.593041
Rotate 39. 39. 3.141593
2500 B: 1 -0.5006E+06 0.4500E+05 32041.2 238
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 39. 17. 1.388805
Rotate 38. 38. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 37. 19. 1.426340
Rotate 44. 44. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 44. 24. 1.556007
Rotate 39. 39. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 33. 12. 1.131642
Rotate 44. 44. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 31. 17. 1.241155
Rotate 49. 49. 3.141593
3000 B: 1 -0.5483E+06 0.4500E+05 39066.8 290
Block Averages (BA) for block 3
BA Box: 1 Volume [A^3] 0.45000000E+05
BA Box: 1 V^2 [A^6] 0.20250000E+10
BA Box: 1 Specific density [g/ml] 0.24711349E+00
BA Box: 1 Virial Pressure [kPa] 0.39066754E+05
BA Box: 1 Total Classical -.50126263E+06
BA Box: 1 Inter vdw -.30060187E+05
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 -.47120244E+06
BA Box: 1 Vibration 0.00000000E+00
BA Box: 1 Coulomb 0.00000000E+00
BA Box: 1 Tail vdw -.21051068E+04
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 -.10136440E+05
BA Box: 1 Number density [nm-3] Type 1 0.53120889E+01
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx [kPa] 0.33232011E+05
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.67558128E+05
BA Box: 1 Stress Tensor Virial S_zz [kPa] 0.22028753E+05
BA Box: 1 Stress Tensor Virial S_xy [kPa] -.57410632E+04
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.10688304E+05
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.50604870E+04
BA Box: 1 Stress Tensor Virial P_tail [kPa] -.18728771E+04
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 39. 26. 1.654874
Rotate 42. 42. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 41. 16. 1.291609
Rotate 34. 34. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 40. 21. 1.356189
Rotate 37. 37. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 43. 25. 1.576964
Rotate 40. 40. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 38. 17. 1.410968
Rotate 40. 40. 3.141593
3500 B: 1 -0.6145E+06 0.4500E+05 39066.8 335
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 41. 20. 1.376554
Rotate 39. 39. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 38. 15. 1.086753
Rotate 39. 39. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 34. 21. 1.342460
Rotate 42. 42. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 35. 14. 1.073968
Rotate 44. 44. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 42. 22. 1.125109
Rotate 41. 41. 3.141593
4000 B: 1 -0.6544E+06 0.4500E+05 85358.5 370
Block Averages (BA) for block 4
BA Box: 1 Volume [A^3] 0.45000000E+05
BA Box: 1 V^2 [A^6] 0.20250000E+10
BA Box: 1 Specific density [g/ml] 0.34629321E+00
BA Box: 1 Virial Pressure [kPa] 0.85358524E+05
BA Box: 1 Total Classical -.61092823E+06
BA Box: 1 Inter vdw -.53573232E+05
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 -.55735499E+06
BA Box: 1 Vibration 0.00000000E+00
BA Box: 1 Coulomb 0.00000000E+00
BA Box: 1 Tail vdw -.40964119E+04
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 -.95051363E+04
BA Box: 1 Number density [nm-3] Type 1 0.74441111E+01
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx [kPa] 0.93270857E+05
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.11135249E+06
BA Box: 1 Stress Tensor Virial S_zz [kPa] 0.60598361E+05
BA Box: 1 Stress Tensor Virial S_xy [kPa] -.62197181E+04
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.13198795E+05
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.21620533E+05
BA Box: 1 Stress Tensor Virial P_tail [kPa] -.30487142E+04
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 40. 17. 0.956343
Rotate 41. 41. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 45. 23. 0.977595
Rotate 38. 38. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 38. 21. 1.080500
Rotate 38. 38. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 39. 18. 0.997384
Rotate 45. 45. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 41. 19. 0.924405
Rotate 41. 41. 3.141593
4500 B: 1 -0.6774E+06 0.4500E+05 85358.5 393
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 41. 23. 1.037137
Rotate 32. 32. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 46. 20. 0.901858
Rotate 38. 38. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 41. 22. 0.967848
Rotate 40. 40. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 49. 24. 0.948096
Rotate 31. 31. 3.141593
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 41. 19. 0.878723
Rotate 33. 33. 3.141593
5000 B: 1 -0.7080E+06 0.4500E+05 118621.2 414
Block Averages (BA) for block 5
BA Box: 1 Volume [A^3] 0.45000000E+05
BA Box: 1 V^2 [A^6] 0.20250000E+10
BA Box: 1 Specific density [g/ml] 0.40615810E+00
BA Box: 1 Virial Pressure [kPa] 0.11862124E+06
BA Box: 1 Total Classical -.67816756E+06
BA Box: 1 Inter vdw -.61776410E+05
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 -.61639115E+06
BA Box: 1 Vibration 0.00000000E+00
BA Box: 1 Coulomb 0.00000000E+00
BA Box: 1 Tail vdw -.56118462E+04
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 0.87310000E+01
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx [kPa] 0.11018736E+06
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.17147880E+06
BA Box: 1 Stress Tensor Virial S_zz [kPa] 0.85648355E+05
BA Box: 1 Stress Tensor Virial S_xy [kPa] -.98055859E+04
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.22916411E+04
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.12213644E+05
BA Box: 1 Stress Tensor Virial P_tail [kPa] -.38169279E+04
BA Box: 1 Radius of Gyration Type: 1 0.00000
+++++ end of markov chain +++++
Final hmatrix (general box dimensions)
Box: 1
hmatrix(1,x) 30.00000 0.00000 0.00000
hmatrix(2,x) 0.00000 30.00000 0.00000
hmatrix(3,x) 0.00000 0.00000 50.00000
* Grand Canonical Ensemble SWAP Moves *
Molecule type: 1
From box 1 to box 0 Attempted: 473 Grown: 473 Accepted: 2
From box 0 to box 1 Attempted: 517 Grown: 517 Accepted: 415
* COM Translation Moves *
Molecule: 1 Box: 1 Attempts: 1998. Accepted: 1023. Accepted: 51.201 %
* Rotation Moves *
Molecule: 1 Box: 1 Attempts: 2012. Accepted: 2012. Accepted: 100.000 %
Final Energies for Box 1
Total molecules in this box 414
Molecules of type 1 : 414
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 -65728.654 [K] -130.61702 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond -59504.073 [K] -118.24744 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
tail correct. -6224.581 [K] -12.36959 [kcal/mol]
external field -642235.114 [K] -1276.25979 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical -707963.7678 [K] -1406.876816 [kcal/mol]
Averages Units Type Box 1
Volume nm^3 0.45000E+02
Volume^2 nm^6 0.20250E+04
Molecule Number 1 232.365
Molar Volume ml/mol 0.11662E+03
Specific Density g/ml 0.24020944
Number Density nm-3 1 5.16368
Mole Fraction 1 1.0000000
Radius of Gyration A 1 0.0000000
Virial Pressure kPa 0.59703E+05
Virial S_xx kPa 0.56391E+05
Virial S_yy kPa 0.87026E+05
Virial S_zz kPa 0.41579E+05
Virial S_xy kPa -.62841E+04
Virial S_xz kPa 0.70566E+04
Virial S_yz kPa 0.81700E+04
Virial P_tail kPa -.19617E+04
Virial p_i <x_i><p_v> kPa 1 0.59703E+05
Ideal Pressure kPa 0.54911E+04
Ideal p_i <N/V>kT kPa 1 0.54911E+04
Total Classical K -0.4722E+06
Inter vdw K -0.3044E+05
Angle K 0.0000E+00
Torsion K 0.0000E+00
Intra vdw K 0.0000E+00
External Field K -0.4417E+06
Vibration K 0.0000E+00
Coulomb K 0.0000E+00
Tail vdw K -0.2546E+04
Solvation K 0.0000E+00
u (Density) K 1 -631.514
u (NVT Insertion) K 1 -10313.479
u (NpT Insertion) K 1 -10313.479
u (Den. + NVT Insert) K 1 -10944.993
u (Den. + NpT Insert) K 1 -10944.993
u (Gibbs Total) K 1 -10979.132
G: Sum{<u_i><N_i>} kJ/mol -0.2121E+05
U kJ/mol -0.3925E+04
pV: <p><V> kJ/mol 0.1617E+04
H: <U> + <p><V> kJ/mol -0.2308E+04
H: <U + pV> kJ/mol -0.2824E+04
S: (<H> - <G>)/T kJ/K mol 0.2455E+03
Z: <p><V>/<N>RT 10.872672
Block Averages ( 5 blocks) Units Type Box Average Standard Deviation
Specific Density g/ml 1 0.24021E+00 0.12861E+00
Virial Pressure kPa 1 0.59703E+05 0.36432E+05
Virial S_xx kPa 1 0.56391E+05 0.37625E+05
Virial S_yy kPa 1 0.87026E+05 0.49303E+05
Virial S_zz kPa 1 0.41579E+05 0.27241E+05
Virial S_xy kPa 1 -0.62841E+04 0.23562E+04
Virial S_xz kPa 1 0.70566E+04 0.42592E+04
Virial S_yz kPa 1 0.81700E+04 0.83715E+04
Virial P_tail kPa 1 -0.19617E+04 0.13332E+04
Total Classical K 1 -0.47215E+06 0.17443E+06
Inter vdw K 1 -0.30443E+05 0.24632E+05
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 -0.44171E+06 0.15071E+06
Vibration K 1 0.00000E+00 0.00000E+00
Coulomb K 1 0.00000E+00 0.00000E+00
Tail vdw K 1 -0.25460E+04 0.20465E+04
Solvation K 1 0.00000E+00 0.00000E+00
u (Gibbs Total) K 1 1 -8303.960 4188.127
u (NpT Insertion) K 1 1 -7740.931 3903.052
u (NVT Insertion) K 1 1 -7740.931 3903.052
Number Density nm-3 1 1 0.51637E+01 0.27646E+01
Mole Fraction 1 1 1.0000000 0.0000000
Molarity M 1 1 0.85775E+01 0.45924E+01
Radius of Gyration A 1 1 0.00000 0.00000
-----block averages ------
Box: 1
Block Energy Density Virial Press. Mol fracs
1 -.18601445E+06 0.50967339E-01 0.23429534E+05 1.00000000
2 -.38438732E+06 0.15051507E+00 0.32041243E+05 1.00000000
3 -.50126263E+06 0.24711349E+00 0.39066754E+05 1.00000000
4 -.61092823E+06 0.34629321E+00 0.85358524E+05 1.00000000
5 -.67816756E+06 0.40615810E+00 0.11862124E+06 1.00000000
Please see towhee_citations for a list of suggested citations for this simulation
