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/Grand_Canonical_Ensemble/Energy_Biasing/
inputformat: Towhee
random_number_generator: RANLUX
random_luxlevel: 3
random_allow_restart: T
ensemble: uvt
temperature: 298.150
nmolty: 2
nmolectyp: 1 50
chempot: 0.00000 -500.000
numboxes: 1
stepstyle: moves
nstep: 1000
printfreq: 100
blocksize: 200
moviefreq: 10000000
backupfreq: 100000
runoutput: blocks
Output running block averages
pdb_output_freq: 1000000
trmaxdispfreq: 1
volmaxdispfreq: 10000000
potentialstyle: internal
ffnumber: 1
ff_filename:
/towheebase/ForceFields/towhee_ff_Dubb2004
classical_potential: Lennard-Jones
READCLASSICAL: pot_num: 1 potential name: Lennard-Jones
classical_mixrule: Explicit
lshift: F
ltailc: T
rmin: 1.00000
rcut: 9.50000
rcutin: 9.50000
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
coords full cbmc
Box: 1 initlattice: none center
Box: 1 initmol: 1 0
Box: 1 inix,iniy,iniz: 1 1 1
Box idim hmatrix: 1 1 20.05110 0.00000 0.00000
Box idim hmatrix: 1 2 0.00000 19.87570 0.00000
Box idim hmatrix: 1 3 0.00000 0.00000 26.73640
pmuvtcbswap: 1.00000
pmuvtcbmt: 0.00000 1.00000
pm1boxcbswap: 0.00000
pm1cbswmt: 0.00000 1.00000
pmavb1: 0.00000
pmavb1in: 0.500000
pmavb1mt: 0.200000 1.00000
moltyp: 1 pmavb1ct: 0.330000 1.000000
moltyp: 2 pmavb1ct: 0.330000 1.000000
avb1rad: 5.00000
pmavb2: 0.00000
pmavb2in: 0.500000
pmavb2mt: 0.200000 1.00000
moltyp: 1 pmavb2ct: 0.330000 1.000000
moltyp: 2 pmavb2ct: 0.330000 1.000000
avb2rad: 5.00000
pmavb3: 0.00000
pmavb3mt: 0.200000 1.00000
moltyp: 1 pmavb3ct: 0.330000 1.000000
moltyp: 2 pmavb3ct: 0.330000 1.000000
avb3rad: 5.00000
pmcb: 0.350000
pmcbmt: 0.00000 1.00000
pmall: 0.00000 0.500000
pmback: 0.00000
pmbkmt: 0.00000 1.00000
pmpivot: 0.00000
pmpivmt: 0.00000 1.00000
pmconrot: 0.00000
pmcrmt: 0.00000 1.00000
pmcrback: 0.00000
pmcrbmt: 0.00000 1.00000
pmplane: 0.00000
pmplanebox: 1.00000
planewidth: 3.00000
pmrow: 0.00000
pmrowbox: 1.00000
rowwidth: 3.00000
pmtraat: 0.00000
pmtamt: 0.00000 1.00000
rmtraa: 0.500000
tatraa: 0.500000
pmtracm: 0.00000
pmtcmt: 0.00000 1.00000
rmtrac: 0.500000
tatrac: 0.500000
pmrotate: 1.00000
pmromt: 0.00000 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: explicit
cbmc_nb_one_generation : uniform energy bias
energy biasing requested
mapmolty: 2
lcreatemap: T
cubex,cubey,cubez: 10 10 10
nch_nb_one : 1 1
nch_nb : 1 1
cbmc_dihedral_generation: ideal
Use true distributions to generate torsions in config-bias
nch_tor : 1 360
nch_tor_connect : 1 360
cbmc_bend_generation: ideal
Use ideal distributions to generate angles in configurational-bias
nch_bend_a : 1 1000
nch_bend_b : 1 1000
cbmc_bond_generation: r^2 with bounds
Use a bounded r^2 distribution to generate vibrations in config-bias
vibrang: 0.85000 1.15000
nch_vib : 1 1
two_bond_fixed_endpoint_bias_style: none
three_bond_fixed_endpoint_bias_style: none
input_style: basic connectivity map
nunit: 576
nmaxcbmc: 576
lpdbnames: F
using the Dubb2004 force field
charge_assignment: none
Building the input file for molecule type: 1
unit: 1 name:Si
unit: 2 name:Si
unit: 3 name:Si
unit: 4 name:Si
unit: 5 name:Si
unit: 6 name:Si
unit: 7 name:Si
unit: 8 name:Si
unit: 9 name:Si
unit: 10 name:Si
unit: 11 name:Si
unit: 12 name:Si
unit: 13 name:Si
unit: 14 name:Si
unit: 15 name:Si
unit: 16 name:Si
unit: 17 name:Si
unit: 18 name:Si
unit: 19 name:Si
unit: 20 name:Si
unit: 21 name:Si
unit: 22 name:Si
unit: 23 name:Si
unit: 24 name:Si
unit: 25 name:Si
unit: 26 name:Si
unit: 27 name:Si
unit: 28 name:Si
unit: 29 name:Si
unit: 30 name:Si
unit: 31 name:Si
unit: 32 name:Si
unit: 33 name:Si
unit: 34 name:Si
unit: 35 name:Si
unit: 36 name:Si
unit: 37 name:Si
unit: 38 name:Si
unit: 39 name:Si
unit: 40 name:Si
unit: 41 name:Si
unit: 42 name:Si
unit: 43 name:Si
unit: 44 name:Si
unit: 45 name:Si
unit: 46 name:Si
unit: 47 name:Si
unit: 48 name:Si
unit: 49 name:Si
unit: 50 name:Si
unit: 51 name:Si
unit: 52 name:Si
unit: 53 name:Si
unit: 54 name:Si
unit: 55 name:Si
unit: 56 name:Si
unit: 57 name:Si
unit: 58 name:Si
unit: 59 name:Si
unit: 60 name:Si
unit: 61 name:Si
unit: 62 name:Si
unit: 63 name:Si
unit: 64 name:Si
unit: 65 name:Si
unit: 66 name:Si
unit: 67 name:Si
unit: 68 name:Si
unit: 69 name:Si
unit: 70 name:Si
unit: 71 name:Si
unit: 72 name:Si
unit: 73 name:Si
unit: 74 name:Si
unit: 75 name:Si
unit: 76 name:Si
unit: 77 name:Si
unit: 78 name:Si
unit: 79 name:Si
unit: 80 name:Si
unit: 81 name:Si
unit: 82 name:Si
unit: 83 name:Si
unit: 84 name:Si
unit: 85 name:Si
unit: 86 name:Si
unit: 87 name:Si
unit: 88 name:Si
unit: 89 name:Si
unit: 90 name:Si
unit: 91 name:Si
unit: 92 name:Si
unit: 93 name:Si
unit: 94 name:Si
unit: 95 name:Si
unit: 96 name:Si
unit: 97 name:O
unit: 98 name:O
unit: 99 name:O
unit: 100 name:O
unit: 101 name:O
unit: 102 name:O
unit: 103 name:O
unit: 104 name:O
unit: 105 name:O
unit: 106 name:O
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unit: 240 name:O
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unit: 245 name:O
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unit: 248 name:O
unit: 249 name:O
unit: 250 name:O
unit: 251 name:O
unit: 252 name:O
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unit: 256 name:O
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unit: 258 name:O
unit: 259 name:O
unit: 260 name:O
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unit: 264 name:O
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unit: 270 name:O
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unit: 275 name:O
unit: 276 name:O
unit: 277 name:O
unit: 278 name:O
unit: 279 name:O
unit: 280 name:O
unit: 281 name:O
unit: 282 name:O
unit: 283 name:O
unit: 284 name:O
unit: 285 name:O
unit: 286 name:O
unit: 287 name:O
unit: 288 name:O
unit: 289 name:Si
unit: 290 name:Si
unit: 291 name:Si
unit: 292 name:Si
unit: 293 name:Si
unit: 294 name:Si
unit: 295 name:Si
unit: 296 name:Si
unit: 297 name:Si
unit: 298 name:Si
unit: 299 name:Si
unit: 300 name:Si
unit: 301 name:Si
unit: 302 name:Si
unit: 303 name:Si
unit: 304 name:Si
unit: 305 name:Si
unit: 306 name:Si
unit: 307 name:Si
unit: 308 name:Si
unit: 309 name:Si
unit: 310 name:Si
unit: 311 name:Si
unit: 312 name:Si
unit: 313 name:Si
unit: 314 name:Si
unit: 315 name:Si
unit: 316 name:Si
unit: 317 name:Si
unit: 318 name:Si
unit: 319 name:Si
unit: 320 name:Si
unit: 321 name:Si
unit: 322 name:Si
unit: 323 name:Si
unit: 324 name:Si
unit: 325 name:Si
unit: 326 name:Si
unit: 327 name:Si
unit: 328 name:Si
unit: 329 name:Si
unit: 330 name:Si
unit: 331 name:Si
unit: 332 name:Si
unit: 333 name:Si
unit: 334 name:Si
unit: 335 name:Si
unit: 336 name:Si
unit: 337 name:Si
unit: 338 name:Si
unit: 339 name:Si
unit: 340 name:Si
unit: 341 name:Si
unit: 342 name:Si
unit: 343 name:Si
unit: 344 name:Si
unit: 345 name:Si
unit: 346 name:Si
unit: 347 name:Si
unit: 348 name:Si
unit: 349 name:Si
unit: 350 name:Si
unit: 351 name:Si
unit: 352 name:Si
unit: 353 name:Si
unit: 354 name:Si
unit: 355 name:Si
unit: 356 name:Si
unit: 357 name:Si
unit: 358 name:Si
unit: 359 name:Si
unit: 360 name:Si
unit: 361 name:Si
unit: 362 name:Si
unit: 363 name:Si
unit: 364 name:Si
unit: 365 name:Si
unit: 366 name:Si
unit: 367 name:Si
unit: 368 name:Si
unit: 369 name:Si
unit: 370 name:Si
unit: 371 name:Si
unit: 372 name:Si
unit: 373 name:Si
unit: 374 name:Si
unit: 375 name:Si
unit: 376 name:Si
unit: 377 name:Si
unit: 378 name:Si
unit: 379 name:Si
unit: 380 name:Si
unit: 381 name:Si
unit: 382 name:Si
unit: 383 name:Si
unit: 384 name:Si
unit: 385 name:O
unit: 386 name:O
unit: 387 name:O
unit: 388 name:O
unit: 389 name:O
unit: 390 name:O
unit: 391 name:O
unit: 392 name:O
unit: 393 name:O
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unit: 420 name:O
unit: 421 name:O
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unit: 450 name:O
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unit: 485 name:O
unit: 486 name:O
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unit: 490 name:O
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unit: 493 name:O
unit: 494 name:O
unit: 495 name:O
unit: 496 name:O
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unit: 498 name:O
unit: 499 name:O
unit: 500 name:O
unit: 501 name:O
unit: 502 name:O
unit: 503 name:O
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unit: 505 name:O
unit: 506 name:O
unit: 507 name:O
unit: 508 name:O
unit: 509 name:O
unit: 510 name:O
unit: 511 name:O
unit: 512 name:O
unit: 513 name:O
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unit: 515 name:O
unit: 516 name:O
unit: 517 name:O
unit: 518 name:O
unit: 519 name:O
unit: 520 name:O
unit: 521 name:O
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unit: 523 name:O
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unit: 526 name:O
unit: 527 name:O
unit: 528 name:O
unit: 529 name:O
unit: 530 name:O
unit: 531 name:O
unit: 532 name:O
unit: 533 name:O
unit: 534 name:O
unit: 535 name:O
unit: 536 name:O
unit: 537 name:O
unit: 538 name:O
unit: 539 name:O
unit: 540 name:O
unit: 541 name:O
unit: 542 name:O
unit: 543 name:O
unit: 544 name:O
unit: 545 name:O
unit: 546 name:O
unit: 547 name:O
unit: 548 name:O
unit: 549 name:O
unit: 550 name:O
unit: 551 name:O
unit: 552 name:O
unit: 553 name:O
unit: 554 name:O
unit: 555 name:O
unit: 556 name:O
unit: 557 name:O
unit: 558 name:O
unit: 559 name:O
unit: 560 name:O
unit: 561 name:O
unit: 562 name:O
unit: 563 name:O
unit: 564 name:O
unit: 565 name:O
unit: 566 name:O
unit: 567 name:O
unit: 568 name:O
unit: 569 name:O
unit: 570 name:O
unit: 571 name:O
unit: 572 name:O
unit: 573 name:O
unit: 574 name:O
unit: 575 name:O
unit: 576 name:O
input_style: basic connectivity map
nunit: 1
nmaxcbmc: 1
lpdbnames: F
using the Dubb2004 force field
charge_assignment: none
Building the input file for molecule type: 2
unit: 1 name:CH4
Verifying input structures are consistent
Determining CBMC bond distributions
for molecule type 2
Determining cyclic subunits for molecule type 1
Determining cyclic subunits for molecule type 2
Default total charge on molecule 1 is 0.00000
Default total charge on molecule 2 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 11536.1280 g/mol
Molecular mass for molecule type 2 is 16.0326 g/mol
Calling initconf
Selected random number generator RANLUX with luxury level 3 and single integer seed 1302552
RANLUX LUXURY LEVEL SET BY RLUXGO : 3 P= 223
RANLUX INITIALIZED BY RLUXGO FROM SEEDS 1302552 0 0
Testing random number generator using the single integer seed
0.596409 0.135293 0.744093 0.054625 0.377648
10 million RNG sum (approximately 5 million): 4999261.5783861261
Box idim hinverse: 1 1 0.04987 0.00000 0.00000
Box idim hinverse: 1 2 0.00000 0.05031 0.00000
Box idim hinverse: 1 3 0.00000 0.00000 0.03740
Finished initconf
MAPCONF: creating the energy biasing map
MAPCONF: cweighttotal: 1.0000000000
MAPCONF: new towhee_map file created
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 O 1 O 0.0000 0.0000 0.0000 0.0000 0.0000
1 O 2 CH4 3.4700 115.0000 0.0000 0.0000 0.0000
1 O 9 Si 0.0000 0.0000 0.0000 0.0000 0.0000
2 CH4 2 CH4 3.7200 158.5000 0.0000 0.0000 0.0000
2 CH4 9 Si 0.0000 0.0000 0.0000 0.0000 0.0000
9 Si 9 Si 0.0000 0.0000 0.0000 0.0000 0.0000
Number of MC moves: 1000
Number of molecules: 51
Temperature [K]: 298.15000
Initial Energies for Box 1
Total molecules in this box 1
Molecules of type 1 : 1
Molecules of type 2 : 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]
tail correct. 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
100 B: 1 -0.2629E+05 0.1066E+05 0.0 1 16
200 B: 1 -0.3567E+05 0.1066E+05 0.0 1 19
Block Averages (BA) for block 1
BA Box: 1 Volume [A^3] 0.10655248E+05
BA Box: 1 V^2 [A^6] 0.11353431E+09
BA Box: 1 Specific density [g/ml] 0.18317770E+01
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical -.22560312E+05
BA Box: 1 Inter vdw -.22560312E+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 0.00000000E+00
BA Box: 1 Vibration 0.00000000E+00
BA Box: 1 Coulomb 0.00000000E+00
BA Box: 1 Tail vdw -.19982350E+04
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 2 -.44906656E+04
BA Box: 1 Number density [nm-3] Type 1 0.93850466E-01
BA Box: 1 Number density [nm-3] Type 2 0.12744893E+01
BA Box: 1 Mol Fraction Type 1 0.95110685E-01
BA Box: 1 Mol Fraction Type 2 0.90488932E+00
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 11.17076
BA Box: 1 Radius of Gyration Type: 2 0.00000
300 B: 1 -0.4411E+05 0.1066E+05 0.0 1 23
400 B: 1 -0.4777E+05 0.1066E+05 0.0 1 25
Block Averages (BA) for block 2
BA Box: 1 Volume [A^3] 0.10655248E+05
BA Box: 1 V^2 [A^6] 0.11353431E+09
BA Box: 1 Specific density [g/ml] 0.18562758E+01
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical -.44671742E+05
BA Box: 1 Inter vdw -.44671742E+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 0.00000000E+00
BA Box: 1 Vibration 0.00000000E+00
BA Box: 1 Coulomb 0.00000000E+00
BA Box: 1 Tail vdw -.35154640E+04
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 2 -.40024554E+04
BA Box: 1 Number density [nm-3] Type 1 0.93850466E-01
BA Box: 1 Number density [nm-3] Type 2 0.21946932E+01
BA Box: 1 Mol Fraction Type 1 0.41256036E-01
BA Box: 1 Mol Fraction Type 2 0.95874396E+00
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 11.17076
BA Box: 1 Radius of Gyration Type: 2 0.00000
500 B: 1 -0.4721E+05 0.1066E+05 0.0 1 26
600 B: 1 -0.4721E+05 0.1066E+05 0.0 1 26
Block Averages (BA) for block 3
BA Box: 1 Volume [A^3] 0.10655248E+05
BA Box: 1 V^2 [A^6] 0.11353431E+09
BA Box: 1 Specific density [g/ml] 0.18623973E+01
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical -.47300627E+05
BA Box: 1 Inter vdw -.47300627E+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 0.00000000E+00
BA Box: 1 Vibration 0.00000000E+00
BA Box: 1 Coulomb 0.00000000E+00
BA Box: 1 Tail vdw -.39067669E+04
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 2 -.14433672E+03
BA Box: 1 Number density [nm-3] Type 1 0.93850466E-01
BA Box: 1 Number density [nm-3] Type 2 0.24246268E+01
BA Box: 1 Mol Fraction Type 1 0.37272080E-01
BA Box: 1 Mol Fraction Type 2 0.96272792E+00
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 11.17076
BA Box: 1 Radius of Gyration Type: 2 0.00000
700 B: 1 -0.4721E+05 0.1066E+05 0.0 1 26
800 B: 1 -0.4721E+05 0.1066E+05 0.0 1 26
Block Averages (BA) for block 4
BA Box: 1 Volume [A^3] 0.10655248E+05
BA Box: 1 V^2 [A^6] 0.11353431E+09
BA Box: 1 Specific density [g/ml] 0.18628096E+01
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical -.47207505E+05
BA Box: 1 Inter vdw -.47207505E+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 0.00000000E+00
BA Box: 1 Vibration 0.00000000E+00
BA Box: 1 Coulomb 0.00000000E+00
BA Box: 1 Tail vdw -.39333153E+04
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 2 0.25427768E+04
BA Box: 1 Number density [nm-3] Type 1 0.93850466E-01
BA Box: 1 Number density [nm-3] Type 2 0.24401121E+01
BA Box: 1 Mol Fraction Type 1 0.37037037E-01
BA Box: 1 Mol Fraction Type 2 0.96296296E+00
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 11.17076
BA Box: 1 Radius of Gyration Type: 2 0.00000
900 B: 1 -0.4721E+05 0.1066E+05 0.0 1 26
1000 B: 1 -0.4902E+05 0.1066E+05 0.0 1 26
Block Averages (BA) for block 5
BA Box: 1 Volume [A^3] 0.10655248E+05
BA Box: 1 V^2 [A^6] 0.11353431E+09
BA Box: 1 Specific density [g/ml] 0.18631594E+01
BA Box: 1 Virial Pressure [kPa] 0.00000000E+00
BA Box: 1 Total Classical -.47973199E+05
BA Box: 1 Inter vdw -.47973199E+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 0.00000000E+00
BA Box: 1 Vibration 0.00000000E+00
BA Box: 1 Coulomb 0.00000000E+00
BA Box: 1 Tail vdw -.39559489E+04
BA Box: 1 Solvation 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 1 0.00000000E+00
BA Box: 1 u (Gibbs Total) [K] Type 2 -.22397293E+04
BA Box: 1 Number density [nm-3] Type 1 0.93850466E-01
BA Box: 1 Number density [nm-3] Type 2 0.24532512E+01
BA Box: 1 Mol Fraction Type 1 0.36851852E-01
BA Box: 1 Mol Fraction Type 2 0.96314815E+00
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 11.17076
BA Box: 1 Radius of Gyration Type: 2 0.00000
+++++ end of markov chain +++++
Final hmatrix (general box dimensions)
Box: 1
hmatrix(1,x) 20.05110 0.00000 0.00000
hmatrix(2,x) 0.00000 19.87570 0.00000
hmatrix(3,x) 0.00000 0.00000 26.73640
* Grand Canonical Ensemble SWAP Moves *
Molecule type: 1
Molecule type: 2
From box 1 to box 0 Attempted: 502 Grown: 500 Accepted: 4
From box 0 to box 1 Attempted: 498 Grown: 417 Accepted: 30
Final Energies for Box 1
Total molecules in this box 27
Molecules of type 1 : 1
Molecules of type 2 : 26
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 -49018.251 [K] -97.40985 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond -45084.936 [K] -89.59350 [kcal/mol]
3-body nonbond 0.000 [K] 0.00000 [kcal/mol]
tail correct. -3933.315 [K] -7.81635 [kcal/mol]
external field 0.000 [K] 0.00000 [kcal/mol]
solvation 0.000 [K] 0.00000 [kcal/mol]
total classical -49018.2515 [K] -97.409846 [kcal/mol]
Averages Units Type Box 1
Volume nm^3 0.10655E+02
Volume^2 nm^6 0.11353E+03
Molecule Number 1 1.000
Molecule Number 2 22.988
Molar Volume ml/mol 0.26749E+03
Specific Density g/ml 1.85528384
Number Density nm-3 1 0.09385
Number Density nm-3 2 2.15743
Mole Fraction 1 0.0495055
Mole Fraction 2 0.9504945
Radius of Gyration A 1 11.1707565
Radius of Gyration A 2 0.0000000
Ideal Pressure kPa 0.92700E+04
Ideal p_i <N/V>kT kPa 1 0.38644E+03
Ideal p_i <N/V>kT kPa 2 0.88835E+04
Total Classical K -0.4194E+05
Inter vdw K -0.4194E+05
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 -0.3462E+04
Solvation K 0.0000E+00
u (Density) K 2 -3061.336
u (NVT Insertion) K 2 -791.242
u (NpT Insertion) K 2 -791.242
u (Den. + NVT Insert) K 2 -3852.579
u (Den. + NpT Insert) K 2 -3852.579
u (Gibbs Total) K 2 -4070.004
G: Sum{<u_i><N_i>} kJ/mol -0.7779E+03
U kJ/mol -0.3487E+03
Block Averages ( 5 blocks) Units Type Box Average Standard Deviation
Specific Density g/ml 1 0.18553E+01 0.12023E-01
Total Classical K 1 -0.41943E+05 0.97562E+04
Inter vdw K 1 -0.41943E+05 0.97562E+04
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 0.00000E+00 0.00000E+00
Tail vdw K 1 -0.34619E+04 0.74959E+03
Solvation K 1 0.00000E+00 0.00000E+00
u (Gibbs Total) K 2 1 -1666.882 2599.853
u (NpT Insertion) K 2 1 1427.829 2519.588
u (NVT Insertion) K 2 1 1427.829 2519.588
Number Density nm-3 1 1 0.93850E-01 0.00000E+00
Number Density nm-3 2 1 0.21574E+01 0.45162E+00
Mole Fraction 1 1 0.0495055 0.0228610
Mole Fraction 2 1 0.9504945 0.0228610
Molarity M 1 1 0.15590E+00 0.00000E+00
Molarity M 2 1 0.35838E+01 0.75019E+00
Radius of Gyration A 1 1 11.17076 0.00000
Radius of Gyration A 2 1 0.00000 0.00000
-----block averages ------
Box: 1
Block Energy Density Virial Press. Mol fracs
1 -.22560312E+05 0.18317770E+01 0.00000000E+00 0.09511068 0.90488932
2 -.44671742E+05 0.18562758E+01 0.00000000E+00 0.04125604 0.95874396
3 -.47300627E+05 0.18623973E+01 0.00000000E+00 0.03727208 0.96272792
4 -.47207505E+05 0.18628096E+01 0.00000000E+00 0.03703704 0.96296296
5 -.47973199E+05 0.18631594E+01 0.00000000E+00 0.03685185 0.96314815
Please see towhee_citations for a list of suggested citations for this simulation
