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/Gibbs_Ensemble/Cu_VLE/
inputformat: Towhee
ensemble: nvt
temperature: 3000.00
nmolty: 1
nmolectyp: 300
numboxes: 2
stepstyle: cycles
nstep: 10
printfreq: 1
blocksize: 200
moviefreq: 100000
backupfreq: 1000
runoutput: full
Full output of updates and block averages
pdb_output_freq: 10
pressurefreq: 20
trmaxdispfreq: 1
volmaxdispfreq: 1000
chempotperstep: 10
potentialstyle: internal
ffnumber: 1
ff_filename:
/towheebase/ForceFields/towhee_ff_Hoyt2003
classical_potential: Embedded Atom Method
READCLASSICAL: pot_num: 111 potential name: Embedded Atom Method
interpolatestyle: cubicspline
Tables interpolated using cubic splines
rcut: 1.00000
electrostatic_form: none
Setting up force field parameters from files
opening forcefield file: 1
Explicit declaration of Cross Terms
Please check the forcefield file carefully
default max_bond_length: 3.00
No solvation model used
linit: T
initboxtype: dimensions
initstyle Box: 1
full cbmc
initstyle Box: 2
full cbmc
Box: 1 initlattice: simple cubic
Box: 2 initlattice: simple cubic
Box: 1 initmol: 200
Box: 2 initmol: 100
Box: 1 inix,iniy,iniz: 6 6 6
Box: 2 inix,iniy,iniz: 5 5 5
Box idim hmatrix: 1 1 15.00000 0.00000 0.00000
Box idim hmatrix: 1 2 0.00000 15.00000 0.00000
Box idim hmatrix: 1 3 0.00000 0.00000 15.00000
Box idim hmatrix: 2 1 100.00000 0.00000 0.00000
Box idim hmatrix: 2 2 0.00000 100.00000 0.00000
Box idim hmatrix: 2 3 0.00000 0.00000 100.00000
itest: 1 pairbox: 1 2
pmvol: 0.100000E-01
pmvlpr: 1.00000
rmvol: 0.100000
tavol: 0.500000
pm2boxrbswap: 0.100000
pm2rbswmt: 1.00000
pm2rbswpr: 1.00000
pm2boxcbswap: 0.200000
pm2cbswmt: 1.00000
pm2cbswpr: 1.00000
pm1boxcbswap: 0.300000
pm1cbswmt: 1.00000
pmavb1: 0.400000
pmavb1in: 0.500000
pmavb1mt: 1.00000
moltyp: 1 pmavb1ct: 1.000000
avb1rad: 5.00000
pmavb2: 0.500000
pmavb2in: 0.500000
pmavb2mt: 1.00000
moltyp: 1 pmavb2ct: 1.000000
avb2rad: 5.00000
pmavb3: 0.600000
pmavb3mt: 1.00000
moltyp: 1 pmavb3ct: 1.000000
avb3rad: 5.00000
pmplane: 0.00000
pmplanebox: 0.500000 1.00000
planewidth: 3.00000
pmrow: 0.00000
pmrowbox: 0.500000 1.00000
rowwidth: 3.00000
pmtracm: 1.00000
pmtcmt: 1.00000
rmtrac: 0.500000
tatrac: 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: widom ideal
input_style: basic connectivity map
nunit: 1
nmaxcbmc: 1
lpdbnames: F
using the Hoyt2003 force field
charge_assignment: manual
Building the input file for molecule type: 1
unit: 1 name:Cu 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
SETCLASSICAL: adjusted rcut to be the maximum distance from tabulated potential
New rcut value is 5.76565
Canonical Gibbs ensemble
3-dimensional periodic box
Additional Center-of-Mass cutoff
Coupled-decoupled Configurational-bias MC
Molecular mass for molecule type 1 is 63.5500 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 0.06667 0.00000 0.00000
Box idim hinverse: 1 2 0.00000 0.06667 0.00000
Box idim hinverse: 1 3 0.00000 0.00000 0.06667
Box idim hinverse: 2 1 0.01000 0.00000 0.00000
Box idim hinverse: 2 2 0.00000 0.01000 0.00000
Box idim hinverse: 2 3 0.00000 0.00000 0.01000
INITCONF: building template for molecule type: 1
Initial Structure Growth Trial: 1
Finished initconf
Energies exclusively from internal potentials
Nonbonded Force Field
Embedded-Atom potential
U = eam_pair(r) + eam_embed[ Sum[eam_dens(r)] ]
Number of MC cycles: 10
Number of molecules: 300
Temperature [K]: 3000.00000
Initial Energies for Box 1
Total molecules in this box 200
Molecules of type 1 : 200
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 -6883073.785 [K] -13678.15327 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond 3389021.998 [K] 6734.71821 [kcal/mol]
3-body nonbond -10272095.783 [K] -20412.87148 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical -6883073.7848 [K] -13678.153274 [kcal/mol]
Total energy [eV] -593.141
Initial Energies for Box 2
Total molecules in this box 100
Molecules of type 1 : 100
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]
Total energy [eV] 0.00000
initial virial pressure in box 1 = 2454510.22
initial virial pressure in box 2 = 4141.99
+++++ 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 81. 46. 0.567901
Box: 2 Molecule: 1 Attempts Accepted New Displacement
Translate COM 50. 49. 0.980000
1 B: 1 -0.7008E+07 0.3088E+04 2454510.2 201
B: 2 -0.6803E+05 0.1000E+07 4142.0 99
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 85. 45. 0.601307
Box: 2 Molecule: 1 Attempts Accepted New Displacement
Translate COM 43. 39. 1.777674
2 B: 1 -0.7079E+07 0.3088E+04 2454510.2 204
B: 2 -0.9938E+05 0.1000E+07 4142.0 96
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 81. 47. 0.697813
Box: 2 Molecule: 1 Attempts Accepted New Displacement
Translate COM 39. 35. 3.190698
3 B: 1 -0.7049E+07 0.3088E+04 2454510.2 204
B: 2 -0.2096E+06 0.1000E+07 4142.0 96
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 76. 31. 0.569269
Box: 2 Molecule: 1 Attempts Accepted New Displacement
Translate COM 30. 28. 5.955969
4 B: 1 -0.7029E+07 0.3088E+04 2454510.2 204
B: 2 -0.2285E+06 0.1000E+07 4142.0 96
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 84. 43. 0.582823
Box: 2 Molecule: 1 Attempts Accepted New Displacement
Translate COM 29. 22. 9.036643
5 B: 1 -0.6997E+07 0.3088E+04 2454510.2 204
B: 2 -0.2973E+06 0.1000E+07 4142.0 96
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 79. 42. 0.619710
Box: 2 Molecule: 1 Attempts Accepted New Displacement
Translate COM 29. 19. 11.531302
6 B: 1 -0.6962E+07 0.3088E+04 2454510.2 204
B: 2 -0.3849E+06 0.1000E+07 4142.0 96
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 95. 61. 0.795838
Box: 2 Molecule: 1 Attempts Accepted New Displacement
Translate COM 33. 25. 11.531302
7 B: 1 -0.6926E+07 0.3088E+04 2454510.2 204
B: 2 -0.4138E+06 0.1000E+07 4142.0 96
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 79. 27. 0.543991
Box: 2 Molecule: 1 Attempts Accepted New Displacement
Translate COM 35. 25. 11.531302
8 B: 1 -0.6900E+07 0.3153E+04 2454510.2 204
B: 2 -0.4685E+06 0.1000E+07 4142.0 96
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 86. 44. 0.556642
Box: 2 Molecule: 1 Attempts Accepted New Displacement
Translate COM 39. 20. 11.531302
9 B: 1 -0.6884E+07 0.3193E+04 2454510.2 205
B: 2 -0.5182E+06 0.1000E+07 4142.0 95
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 69. 38. 0.613113
Box: 2 Molecule: 1 Attempts Accepted New Displacement
Translate COM 32. 21. 11.531302
10 B: 1 -0.6899E+07 0.3193E+04 2454510.2 206
B: 2 -0.5536E+06 0.1000E+07 4142.0 94
+++++ end of markov chain +++++
Final hmatrix (general box dimensions)
Box: 1
hmatrix(1,x) 14.72605 0.00000 0.00000
hmatrix(2,x) 0.00000 14.72605 0.00000
hmatrix(3,x) 0.00000 0.00000 14.72605
Box: 2
hmatrix(1,x) 100.00605 0.00000 0.00000
hmatrix(2,x) 0.00000 100.00605 0.00000
hmatrix(3,x) 0.00000 0.00000 100.00605
* 3D Volume Change Moves *
Box 1 and 2 Tries: 22 Accepted: 4 Acp. Ratio: 0.182 Max Disp.: 0.100E+00
* Rotational-Bias SWAP Moves *
Molecule type: 1
From box 2 to box 1 Attempted: 135 Accepted: 2
From box 1 to box 2 Attempted: 143 Accepted: 2
* Configurational-Bias SWAP Moves *
Molecule type: 1
From box 1 to box 1 Attempted: 150 Grown: 150 Accepted: 1
From box 2 to box 1 Attempted: 159 Grown: 159 Accepted: 6
From box 1 to box 2 Attempted: 151 Grown: 151 Accepted: 0
From box 2 to box 2 Attempted: 155 Grown: 155 Accepted: 103
* Aggregation-Volume-Bias-1 Moves *
Box Moved Around From To Attempted Accepted Percent
1 1 1 in in 10 0 0.00
1 1 1 in out 12 0 0.00
1 1 1 out in 73 0 0.00
1 1 1 out out 81 1 1.23
Box Moved Around From To Attempted Accepted Percent
2 1 1 out in 78 4 5.13
2 1 1 out out 59 49 83.05
* Aggregation-Volume-Bias-2 Moves
Box Moved Around From To Attempted Accepted Percent
1 1 1 in out 71 0 0.00
1 1 1 out in 74 0 0.00
Box Moved Around From To Attempted Accepted Percent
2 1 1 in out 69 3 4.35
2 1 1 out in 84 22 26.19
* Aggregation-Volume-Bias-3 Moves
Box Moved Around Attempted Accepted Percent
1 1 1 150 0 0.00
Box Moved Around Attempted Accepted Percent
2 1 1 150 10 6.67
* COM Translation Moves *
Molecule: 1 Box: 1 Attempts: 815. Accepted: 424. Accepted: 52.025 %
Molecule: 1 Box: 2 Attempts: 359. Accepted: 283. Accepted: 78.830 %
Final Energies for Box 1
Total molecules in this box 206
Molecules of type 1 : 206
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 -6898782.135 [K] -13709.36916 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond 4711171.715 [K] 9362.11507 [kcal/mol]
3-body nonbond -11609953.850 [K] -23071.48423 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical -6898782.1352 [K] -13709.369157 [kcal/mol]
Total energy [eV] -594.495
Final Energies for Box 2
Total molecules in this box 94
Molecules of type 1 : 94
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 -553595.944 [K] -1100.11463 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond 249866.734 [K] 496.53913 [kcal/mol]
3-body nonbond -803462.678 [K] -1596.65376 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical -553595.9437 [K] -1100.114630 [kcal/mol]
Total energy [eV] -47.7055
Averages Units Type Box 1 Box 2
Volume nm^3 0.31347E+01 0.10002E+04
Volume^2 nm^6 0.98343E+01 0.10005E+07
Molecule Number 1 203.741 96.259
Molar Volume ml/mol 0.92579E+01 0.62576E+04
Specific Density g/ml 6.86437927 0.01015571
Number Density nm-3 1 65.04737 0.09624
Mole Fraction 1 1.0000000 1.0000000
Radius of Gyration A 1 0.0000000 0.0000000
Ideal Pressure kPa 0.26950E+07 0.39873E+04
Ideal p_i <N/V>kT kPa 1 0.26950E+07 0.39873E+04
-<dU/dV> kPa -.25578E+07 -.13757E+04
Thermodynamic Pressure kPa 0.13722E+06 0.26115E+04
Thermo p_i <x_1><p_t> kPa 1 0.13722E+06 0.26115E+04
Total Classical K -0.6971E+07 -0.3016E+06
Inter vdw K -0.6971E+07 -0.3016E+06
Angle K 0.0000E+00 0.0000E+00
Torsion K 0.0000E+00 0.0000E+00
Intra vdw K 0.0000E+00 0.0000E+00
External Field K 0.0000E+00 0.0000E+00
Vibration K 0.0000E+00 0.0000E+00
Coulomb K 0.0000E+00 0.0000E+00
Tail vdw K 0.0000E+00 0.0000E+00
Solvation K 0.0000E+00 0.0000E+00
u (Density) K 1 -37174.056 -56719.808
u (NVT Insertion) K 1 -26388.016 -11849.674
u (NpT Insertion) K 1 -26356.977 -11849.812
u (Den. + NVT Insert) K 1 -63562.072 -68569.482
u (Den. + NpT Insert) K 1 -63531.033 -68569.620
u (Gibbs Total) K 1 -63545.691 -68546.607
G: Sum{<u_i><N_i>} kJ/mol -0.1076E+06 -0.5486E+05
U kJ/mol -0.5795E+05 -0.2508E+04
H_vap (pV/n=RT) kJ/mol 0.2832E+03
Please see towhee_citations for a list of suggested citations for this simulation
