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: /towheebase/Examples/Isobaric_Isothermal_Ensemble/Ideal_Chain/
inputformat: Towhee
ensemble: npt
temperature: 300.000
pressure: 101.325
nmolty: 1
nmolectyp: 1
numboxes: 1
stepstyle: cycles
nstep: 500
printfreq: 50
blocksize: 100
moviefreq: 100000
backupfreq: 1000
runoutput: full
Full output of updates and block averages
pdb_output_freq: 10000
pressurefreq: 1
trmaxdispfreq: 50
volmaxdispfreq: 10
potentialstyle: internal
ffnumber: 1
ff_filename:
/towheebase/ForceFields/towhee_ff_HardSphere
classical_potential: Hard Sphere
READCLASSICAL: pot_num: 9 potential name: Hard Sphere
classical_mixrule: Arithmetic
radial_pressure_delta: 0.100000E-01
electrostatic_form: none
Setting up force field parameters from files
opening forcefield file: 1
Arithmetic mean of all nonbond parameters
default max_bond_length: 3.00
No solvation model used
linit: T
initboxtype: dimensions
initstyle Box: 1
full cbmc
Box: 1 initlattice: simple cubic
Box: 1 initmol: 1
Box: 1 inix,iniy,iniz: 1 1 1
Box idim hmatrix: 1 1 50.00000 0.00000 0.00000
Box idim hmatrix: 1 2 0.00000 50.00000 0.00000
Box idim hmatrix: 1 3 0.00000 0.00000 50.00000
pmvol: 0.100000
pmvlpr: 1.00000
rmvol: 1000.00
tavol: 0.500000
pmcell: 0.00000
pmcellpr: 1.00000
rmcell: 1.00000
tacell: 0.500000
pm1boxcbswap: 0.200000
pm1cbswmt: 1.00000
pmavb1: 0.00000
pmavb1in: 0.500000
pmavb1mt: 1.00000
moltyp: 1 pmavb1ct: 1.000000
avb1rad: 0.500000E-01
pmavb2: 0.00000
pmavb2in: 0.500000
pmavb2mt: 1.00000
moltyp: 1 pmavb2ct: 1.000000
avb2rad: 0.500000E-01
pmavb3: 0.00000
pmavb3mt: 1.00000
moltyp: 1 pmavb3ct: 1.000000
avb3rad: 0.500000E-01
pmcb: 0.600000
pmcbmt: 1.00000
pmall: 0.00000
pmback: 0.00000
pmbkmt: 1.00000
pmpivot: 0.00000
pmpivmt: 1.00000
pmconrot: 0.00000
pmcrmt: 1.00000
pmcrback: 0.00000
pmcrbmt: 1.00000
pmplane: 0.00000
pmplanebox: 1.00000
planewidth: 1.00000
pmrow: 0.00000
pmrowbox: 1.00000
rowwidth: 1.00000
pmtraat: 0.800000
pmtamt: 1.00000
rmtraa: 0.500000
tatraa: 0.500000
pmtracm: 0.900000
pmtcmt: 1.00000
rmtrac: 0.500000
tatrac: 0.500000
pmrotate: 1.00000
pmromt: 1.00000
rmrot: 0.500000E-01
tarot: 0.500000
cbmc_formulation: Martin and Siepmann 1999 + Martin and Thompson 2004
Original Coupled-Decoupled formulation from
M.G. Martin; J.I. Siepmann; J. Phys. Chem. B103 2977-2980 (1999)
with a decoupled bond length selection from
M.G. Martin; A.P. Thompson; Fluid Phase Equilib. 217 105-110 (2004)
cbmc_setting_style: Martin and Thompson FPE 2004
input_style: basic connectivity map
nunit: 8
nmaxcbmc: 8
lpdbnames: F
using the HardSphere force field
charge_assignment: none
Building the input file for molecule type: 1
unit: 1 name:hs0.0
unit: 2 name:hs0.0
unit: 3 name:hs0.0
unit: 4 name:hs0.0
unit: 5 name:hs0.0
unit: 6 name:hs0.0
unit: 7 name:hs0.0
unit: 8 name:hs0.0
Verifying input structures are consistent
Determining CBMC bond distributions
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
Type: 4 Style: Standard Harmonic Length: 1.0000 Constant: 100643.3
Angle Types
Type: 1 Style: Nonbonded Interaction
Torsion Types
Type: 1 Style: HardSphere Nonbonded terms only
with 1-4 vdw and scaled (1.000) 1-4 coulomb
Improper Torsion Types
No Improper Types
Isobaric-isothermal ensemble
3-dimensional periodic box
Additional Center-of-Mass cutoff
Dual Cutoff Configurational-bias Monte Carlo
Coupled-decoupled Configurational-bias MC
Molecular mass for molecule type 1 is 4.8176 g/mol
Calling initconf
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 0.02000 0.00000 0.00000
Box idim hinverse: 1 2 0.00000 0.02000 0.00000
Box idim hinverse: 1 3 0.00000 0.00000 0.02000
INITCONF: building template for molecule type: 1
Initial Structure Growth Trial: 1
Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
Hard Sphere potential
u(r) = infinity for r < sigma
u(r) = 0 for r > sigma
Num. Atom(i) Num. Atom(j) sigma
2 hs0.0 2 hs0.0 0.000
Number of MC cycles: 500
Number of molecules: 1
Temperature [K]: 300.00000
External pressure [kPa]: 101.32500
Initial Energies for Box 1
Total molecules in this box 1
Molecules of type 1 : 1
total vibration 563.997 [K] 1.12078 [kcal/mol]
regular 563.997 [K] 1.12078 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 0.000 [K] 0.00000 [kcal/mol]
regular 0.000 [K] 0.00000 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 0.000 [K] 0.00000 [kcal/mol]
regular 0.000 [K] 0.00000 [kcal/mol]
improper 0.000 [K] 0.00000 [kcal/mol]
total nonbond 0.000 [K] 0.00000 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond 0.000 [K] 0.00000 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical 563.99712460 [K] 1.1207840214 [kcal/mol]
initial radial pressure in box 1 = 33.15
+++++ start of markov chain +++++
Cycle Box Energy [K] Volume [A^3] Press. [kPa] Molecules
Updating 3D volume maximum displacements
Box 1 Tries: 2 Accepted: 2 Max Disp.: 0.200E+04
Updating 3D volume maximum displacements
Box 1 Tries: 0 Accepted: 0 Max Disp.: 0.200E+04
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 1 Max Disp.: 0.400E+04
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 1 Max Disp.: 0.800E+04
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 7. 0. 0.050000
Translate COM 11. 11. 1.000000
Rotate 6. 6. 0.100000
Updating 3D volume maximum displacements
Box 1 Tries: 2 Accepted: 2 Max Disp.: 0.160E+05
50 B: 1 0.8560E+03 0.1352E+06 30.6 1
Updating 3D volume maximum displacements
Box 1 Tries: 2 Accepted: 2 Max Disp.: 0.320E+05
Updating 3D volume maximum displacements
Box 1 Tries: 0 Accepted: 0 Max Disp.: 0.320E+05
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 1 Max Disp.: 0.640E+05
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 0 Max Disp.: 0.640E+04
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 9. 9. 0.100000
Translate COM 5. 5. 2.000000
Rotate 6. 6. 0.200000
Updating 3D volume maximum displacements
Box 1 Tries: 0 Accepted: 0 Max Disp.: 0.640E+04
100 B: 1 0.9497E+03 0.1306E+06 31.7 1
Block Averages (BA) for block 1
BA Box: 1 Volume [A^3] 0.13081350E+06
BA Box: 1 V^2 [A^6] 0.17136672E+11
BA Box: 1 Specific density [g/ml] 0.61238375E-04
BA Box: 1 Total Classical 0.93596286E+03
BA Box: 1 Inter vdw 0.00000000E+00
BA Box: 1 Angle 0.00000000E+00
BA Box: 1 Torsion 0.00000000E+00
BA Box: 1 Intra vdw 0.00000000E+00
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.93596286E+03
BA Box: 1 Coulomb 0.00000000E+00
BA Box: 1 Tail vdw 0.00000000E+00
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 0.00000000E+00
BA Box: 1 Number density [nm-3] Type 1 0.76547960E-02
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Radius of Gyration Type: 1 1.11167
Updating 3D volume maximum displacements
Box 1 Tries: 0 Accepted: 0 Max Disp.: 0.640E+04
Updating 3D volume maximum displacements
Box 1 Tries: 2 Accepted: 2 Max Disp.: 0.128E+05
Updating 3D volume maximum displacements
Box 1 Tries: 0 Accepted: 0 Max Disp.: 0.128E+05
Updating 3D volume maximum displacements
Box 1 Tries: 0 Accepted: 0 Max Disp.: 0.128E+05
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 8. 7. 0.175000
Translate COM 4. 4. 2.000000
Rotate 5. 5. 0.400000
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 1 Max Disp.: 0.256E+05
150 B: 1 0.1358E+04 0.1421E+06 29.2 1
Updating 3D volume maximum displacements
Box 1 Tries: 2 Accepted: 2 Max Disp.: 0.512E+05
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 1 Max Disp.: 0.102E+06
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 0 Max Disp.: 0.102E+05
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 0 Max Disp.: 0.102E+04
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 9. 4. 0.155556
Translate COM 6. 6. 2.000000
Rotate 4. 4. 0.800000
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 1 Max Disp.: 0.205E+04
200 B: 1 0.8851E+03 0.9007E+05 46.0 1
Block Averages (BA) for block 2
BA Box: 1 Volume [A^3] 0.11795559E+06
BA Box: 1 V^2 [A^6] 0.14299885E+11
BA Box: 1 Specific density [g/ml] 0.69984482E-04
BA Box: 1 Total Classical 0.10277830E+04
BA Box: 1 Inter vdw 0.00000000E+00
BA Box: 1 Angle 0.00000000E+00
BA Box: 1 Torsion 0.00000000E+00
BA Box: 1 Intra vdw 0.00000000E+00
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.10277830E+04
BA Box: 1 Coulomb 0.00000000E+00
BA Box: 1 Tail vdw 0.00000000E+00
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 0.00000000E+00
BA Box: 1 Number density [nm-3] Type 1 0.87480592E-02
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Radius of Gyration Type: 1 1.12612
Updating 3D volume maximum displacements
Box 1 Tries: 0 Accepted: 0 Max Disp.: 0.205E+04
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 1 Max Disp.: 0.410E+04
Updating 3D volume maximum displacements
Box 1 Tries: 0 Accepted: 0 Max Disp.: 0.410E+04
Updating 3D volume maximum displacements
Box 1 Tries: 2 Accepted: 2 Max Disp.: 0.819E+04
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 10. 6. 0.186667
Translate COM 7. 7. 2.000000
Rotate 6. 6. 1.600000
Updating 3D volume maximum displacements
Box 1 Tries: 0 Accepted: 0 Max Disp.: 0.819E+04
250 B: 1 0.5970E+03 0.9077E+05 45.6 1
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 1 Max Disp.: 0.164E+05
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 1 Max Disp.: 0.328E+05
Updating 3D volume maximum displacements
Box 1 Tries: 3 Accepted: 3 Max Disp.: 0.655E+05
Updating 3D volume maximum displacements
Box 1 Tries: 3 Accepted: 2 Max Disp.: 0.874E+05
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 10. 5. 0.186667
Translate COM 3. 3. 2.000000
Rotate 2. 2. 3.141593
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 0 Max Disp.: 0.874E+04
300 B: 1 0.8054E+03 0.8178E+05 50.7 1
Block Averages (BA) for block 3
BA Box: 1 Volume [A^3] 0.88538034E+05
BA Box: 1 V^2 [A^6] 0.78749426E+10
BA Box: 1 Specific density [g/ml] 0.90782326E-04
BA Box: 1 Total Classical 0.98991039E+03
BA Box: 1 Inter vdw 0.00000000E+00
BA Box: 1 Angle 0.00000000E+00
BA Box: 1 Torsion 0.00000000E+00
BA Box: 1 Intra vdw 0.00000000E+00
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.98991039E+03
BA Box: 1 Coulomb 0.00000000E+00
BA Box: 1 Tail vdw 0.00000000E+00
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 0.00000000E+00
BA Box: 1 Number density [nm-3] Type 1 0.11347789E-01
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Radius of Gyration Type: 1 1.12696
Updating 3D volume maximum displacements
Box 1 Tries: 2 Accepted: 2 Max Disp.: 0.175E+05
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 1 Max Disp.: 0.350E+05
Updating 3D volume maximum displacements
Box 1 Tries: 0 Accepted: 0 Max Disp.: 0.350E+05
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 1 Max Disp.: 0.699E+05
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 5. 2. 0.149333
Translate COM 6. 6. 2.000000
Rotate 5. 5. 3.141593
Updating 3D volume maximum displacements
Box 1 Tries: 0 Accepted: 0 Max Disp.: 0.699E+05
350 B: 1 0.6992E+03 0.6674E+05 62.1 1
Updating 3D volume maximum displacements
Box 1 Tries: 0 Accepted: 0 Max Disp.: 0.699E+05
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 0 Max Disp.: 0.699E+04
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 1 Max Disp.: 0.140E+05
Updating 3D volume maximum displacements
Box 1 Tries: 0 Accepted: 0 Max Disp.: 0.140E+05
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 10. 5. 0.149333
Translate COM 1. 1. 2.000000
Rotate 10. 10. 3.141593
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 1 Max Disp.: 0.280E+05
400 B: 1 0.1700E+04 0.7100E+05 58.4 1
Block Averages (BA) for block 4
BA Box: 1 Volume [A^3] 0.68033398E+05
BA Box: 1 V^2 [A^6] 0.46455943E+10
BA Box: 1 Specific density [g/ml] 0.11801002E-03
BA Box: 1 Total Classical 0.10490541E+04
BA Box: 1 Inter vdw 0.00000000E+00
BA Box: 1 Angle 0.00000000E+00
BA Box: 1 Torsion 0.00000000E+00
BA Box: 1 Intra vdw 0.00000000E+00
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.10490541E+04
BA Box: 1 Coulomb 0.00000000E+00
BA Box: 1 Tail vdw 0.00000000E+00
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 0.00000000E+00
BA Box: 1 Number density [nm-3] Type 1 0.14751251E-01
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Radius of Gyration Type: 1 1.12981
Updating 3D volume maximum displacements
Box 1 Tries: 0 Accepted: 0 Max Disp.: 0.280E+05
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 1 Max Disp.: 0.559E+05
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 1 Max Disp.: 0.112E+06
Updating 3D volume maximum displacements
Box 1 Tries: 2 Accepted: 2 Max Disp.: 0.224E+06
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 11. 2. 0.054303
Translate COM 2. 2. 2.000000
Rotate 7. 7. 3.141593
Updating 3D volume maximum displacements
Box 1 Tries: 2 Accepted: 1 Max Disp.: 0.224E+06
450 B: 1 0.1545E+03 0.3510E+05 118.0 1
Updating 3D volume maximum displacements
Box 1 Tries: 0 Accepted: 0 Max Disp.: 0.224E+06
Updating 3D volume maximum displacements
Box 1 Tries: 1 Accepted: 1 Max Disp.: 0.447E+06
VOLNPT: move rejected, negative volume or bad trial hmatrix
Updating 3D volume maximum displacements
Box 1 Tries: 2 Accepted: 0 Max Disp.: 0.447E+05
Updating 3D volume maximum displacements
Box 1 Tries: 2 Accepted: 0 Max Disp.: 0.447E+04
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate Atom 10. 9. 0.097745
Translate COM 7. 7. 2.000000
Rotate 8. 8. 3.141593
Updating 3D volume maximum displacements
Box 1 Tries: 3 Accepted: 3 Max Disp.: 0.895E+04
500 B: 1 0.3134E+03 0.1425E+06 29.1 1
Block Averages (BA) for block 5
BA Box: 1 Volume [A^3] 0.84280152E+05
BA Box: 1 V^2 [A^6] 0.87970213E+10
BA Box: 1 Specific density [g/ml] 0.12559578E-03
BA Box: 1 Total Classical 0.77890775E+03
BA Box: 1 Inter vdw 0.00000000E+00
BA Box: 1 Angle 0.00000000E+00
BA Box: 1 Torsion 0.00000000E+00
BA Box: 1 Intra vdw 0.00000000E+00
BA Box: 1 External Field 0.00000000E+00
BA Box: 1 Vibration 0.77890775E+03
BA Box: 1 Coulomb 0.00000000E+00
BA Box: 1 Tail vdw 0.00000000E+00
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 0.00000000E+00
BA Box: 1 Number density [nm-3] Type 1 0.15699471E-01
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Radius of Gyration Type: 1 1.06983
+++++ end of markov chain +++++
Final hmatrix (general box dimensions)
Box: 1
hmatrix(1,x) 52.22736 0.00000 0.00000
hmatrix(2,x) 0.00000 52.22736 0.00000
hmatrix(3,x) 0.00000 0.00000 52.22736
* 3D Volume Change Moves *
Box 1 Tries: 52 Acp. Ratio: 0.788 Max Disp.: 0.895E+04
* Configurational-Bias SWAP Moves *
Molecule type: 1
From box 1 to box 1 Attempted: 56 Grown: 56 Accepted: 53
* Configurational-Bias REGROWTH Moves *
Molecule type: 1 Box: 1
Length Attempts Regrown Accepted %Regrown %Accep.
1 28 28 28 100.00 100.00
2 18 18 17 100.00 94.44
3 22 22 22 100.00 100.00
4 21 21 21 100.00 100.00
5 26 26 25 100.00 96.15
6 29 29 28 100.00 96.55
7 48 48 45 100.00 93.75
* Atom Translation Moves *
Molecule: 1 Box: 1 Attempts: 89. Accepted: 49. Accepted: 55.056 %
* COM Translation Moves *
Molecule: 1 Box: 1 Attempts: 52. Accepted: 52. Accepted: 100.000 %
* Rotation Moves *
Molecule: 1 Box: 1 Attempts: 59. Accepted: 59. Accepted: 100.000 %
Final Energies for Box 1
Total molecules in this box 1
Molecules of type 1 : 1
total vibration 313.424 [K] 0.62284 [kcal/mol]
regular 313.424 [K] 0.62284 [kcal/mol]
bond-bond(1-2) 0.000 [K] 0.00000 [kcal/mol]
total angle 0.000 [K] 0.00000 [kcal/mol]
regular 0.000 [K] 0.00000 [kcal/mol]
angle-angle 0.000 [K] 0.00000 [kcal/mol]
total torsion 0.000 [K] 0.00000 [kcal/mol]
regular 0.000 [K] 0.00000 [kcal/mol]
improper 0.000 [K] 0.00000 [kcal/mol]
total nonbond 0.000 [K] 0.00000 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond 0.000 [K] 0.00000 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical 313.42362362 [K] 0.6228403904 [kcal/mol]
Averages Units Type Box 1
Volume nm^3 0.97924E+02
Volume^2 nm^6 0.10551E+05
Molecule Number 1 1.000
Molar Volume ml/mol 0.51735E+05
Specific Density g/ml 0.00009312
Number Density nm-3 1 0.01164
Mole Fraction 1 1.0000000
Radius of Gyration A 1 1.1128765
Radial Pressure kPa 0.48228E+02
Radial p_i <x_i><p_v> kPa 1 0.48228E+02
Ideal Pressure kPa 0.48228E+02
Ideal p_i <N/V>kT kPa 1 0.48228E+02
-<dU/dV> kPa -.00000E+00
Thermodynamic Pressure kPa 0.48228E+02
Thermo p_i <x_1><p_t> kPa 1 0.48228E+02
Total Classical K 0.9563E+03
Inter vdw K 0.0000E+00
Angle K 0.0000E+00
Torsion K 0.0000E+00
Intra vdw K 0.0000E+00
External Field K 0.0000E+00
Vibration K 0.9563E+03
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 0.7951E+01
pV: <p><V> kJ/mol 0.2843E+01
H: <U> + <p><V> kJ/mol 0.1079E+02
H: <U + pV> kJ/mol 0.1045E+02
S: (<H> - <G>)/T kJ/K mol 0.3598E-01
Z: <p><V>/<N>RT 1.139864
C_p: T^2<H^2>-<H>^2 J/K mol 0.2118E-01
Block Averages ( 5 blocks) Units Type Box Average Standard Deviation
Specific Density g/ml 1 0.93122E-04 0.25422E-04
Radial Pressure kPa 1 0.48228E+02 0.13166E+02
Thermodynamic Pressure kPa 1 0.48228E+02 0.13166E+02
Total Classical K 1 0.95632E+03 0.96669E+02
Inter vdw K 1 0.00000E+00 0.00000E+00
Angle K 1 0.00000E+00 0.00000E+00
Torsion K 1 0.00000E+00 0.00000E+00
Intra vdw K 1 0.00000E+00 0.00000E+00
External Field K 1 0.00000E+00 0.00000E+00
Vibration K 1 0.95632E+03 0.96669E+02
Coulomb K 1 0.00000E+00 0.00000E+00
Tail vdw K 1 0.00000E+00 0.00000E+00
Solvation K 1 0.00000E+00 0.00000E+00
Number Density nm-3 1 1 0.11640E-01 0.31777E-02
Mole Fraction 1 1 1.0000000 0.0000000
Molarity M 1 1 0.19336E-01 0.52786E-02
Radius of Gyration A 1 1 1.11288 0.02243
-----block averages ------
Box: 1
Block Energy Density Radial Press. Mol fracs
1 0.93596286E+03 0.61238375E-04 0.31715269E+02 1.00000000
2 0.10277830E+04 0.69984482E-04 0.36244866E+02 1.00000000
3 0.98991039E+03 0.90782326E-04 0.47016041E+02 1.00000000
4 0.10490541E+04 0.11801002E-03 0.61117228E+02 1.00000000
5 0.77890775E+03 0.12559578E-03 0.65045881E+02 1.00000000
Please see towhee_citations for a list of suggested citations for this simulation
