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/TMMC/LJ/
inputformat: Towhee
random_number_generator: RANLUX
random_luxlevel: 1
random_allow_restart: F
Selected random number generator RANLUX with luxury level 1 and single integer seed 12345
RANLUX LUXURY LEVEL SET BY RLUXGO : 1 P= 48
RANLUX INITIALIZED BY RLUXGO FROM SEEDS 12345 0 0
Testing random number generator using the single integer seed
0.075406 0.146752 0.623058 0.935186 0.836728
10 million RNG sum (approximately 5 million): 5000066.5471291253
ensemble: uvt
temperature: 1.00000
tmmc_flag: T
nmolty: 1
nmolectyp: 270
chempot: 6.00000
numboxes: 1
stepstyle: moves
nstep: 1000
printfreq: 1000
N_TMMC_MAX: 270
N_TMMC_MIN: 0
weight_freq: 1000
c_matrix_freq: 1000
run_name: lj.t100r1
blocksize: 100000000
moviefreq: 0
backupfreq: 0
runoutput: blocks
Output running block averages
pdb_output_freq: 0
loutdft: F
loutlammps: F
louthist: T
hist_label: 1
hist_suffix: d
hist_nequil: 0
histcalcfreq: 1
histdumpfreq: 10000
pressurefreq: 0
trmaxdispfreq: 10000
volmaxdispfreq: 0
chempotperstep: 0
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: F
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
nfield: 0
solvation_style: none
No solvation model used
linit: T
initboxtype: dimensions
initstyle Box: 1
full cbmc
Box: 1 initlattice: simple cubic
Box: 1 initmol: 0
Box: 1 inix,iniy,iniz: 0 0 0
Box idim hmatrix: 1 1 7.00000 0.00000 0.00000
Box idim hmatrix: 1 2 0.00000 7.00000 0.00000
Box idim hmatrix: 1 3 0.00000 0.00000 7.00000
pmuvtcbswap: 0.700000
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: 0.00000
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: 1.00000
pmtcmt: 1.00000
rmtrac: 0.500000
tatrac: 0.500000
pmrotate: 0.00000
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 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
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
Molecular mass for molecule type 1 is 0.6022 g/mol
Calling initconf
Box idim hinverse: 1 1 0.14286 0.00000 0.00000
Box idim hinverse: 1 2 0.00000 0.14286 0.00000
Box idim hinverse: 1 3 0.00000 0.00000 0.14286
Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
Lennard-Jones 12-6 potential
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 0.0000 1.0000 1.0000
Number of MC moves: 1000
Number of molecules: 270
Temperature [K]: 1.00000
Initial Energies for Box 1
Total molecules in this box 0
Molecules of type 1 : 0
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 0.000 [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 0.00000000 [K] 0.0000000000 [kcal/mol]
+++++ start of markov chain +++++
Move Box Energy [K] Volume [A^3] Press. [kPa] Molecules
1000 B: 1 -0.2930E+01 0.3430E+03 0.0 18
+++++ end of markov chain +++++
Final hmatrix (general box dimensions)
Box: 1
hmatrix(1,x) 7.00000 0.00000 0.00000
hmatrix(2,x) 0.00000 7.00000 0.00000
hmatrix(3,x) 0.00000 0.00000 7.00000
* Grand Canonical Ensemble SWAP Moves *
Molecule type: 1
From box 1 to box 0 Attempted: 341 Grown: 338 Accepted: 245
From box 0 to box 1 Attempted: 360 Grown: 360 Accepted: 263
* COM Translation Moves *
Molecule: 1 Box: 1 Attempts: 299. Accepted: 248. Accepted: 82.943 %
Final Energies for Box 1
Total molecules in this box 18
Molecules of type 1 : 18
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 -2.930 [K] -0.00582 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond -2.930 [K] -0.00582 [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 -2.93005229 [K] -0.0058226463 [kcal/mol]
Averages Units Type Box 1
Volume nm^3 0.34300E+00
Volume^2 nm^6 0.11765E+00
Molecule Number 1 21.219
Molar Volume ml/mol 0.97345E+01
Specific Density g/ml 0.06186298
Number Density nm-3 1 61.86297
Mole Fraction 1 0.9970000
Radius of Gyration A 1 0.0000000
Ideal Pressure kPa 0.85437E+03
Ideal p_i <N/V>kT kPa 1 0.85437E+03
Total Classical K -0.1212E+02
Inter vdw K -0.1212E+02
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
u (Density) K 1 6.557
u (NVT Insertion) K 1 -0.635
u (NpT Insertion) K 1 -0.635
u (Den. + NVT Insert) K 1 5.922
u (Den. + NpT Insert) K 1 5.922
u (Gibbs Total) K 1 5.828
G: Sum{<u_i><N_i>} kJ/mol 0.1028E+01
U kJ/mol -0.1007E+00
Please see towhee_citations for a list of suggested citations for this simulation
