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: npt
temperature: 0.600000
pressure: 100.000
nmolty: 1
nmolectyp: 216
numboxes: 1
stepstyle: cycles
nstep: 100
printfreq: 10
blocksize: 20
moviefreq: 100000
backupfreq: 1000
runoutput: full
Full output of updates and block averages
pdb_output_freq: 10000
pressurefreq: 20
trmaxdispfreq: 2
volmaxdispfreq: 10
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: T
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
No solvation model used
linit: T
initboxtype: dimensions
initstyle Box: 1
full cbmc
Box: 1 initlattice: simple cubic
Box: 1 initmol: 216
Box: 1 inix,iniy,iniz: 6 6 6
Box idim hmatrix: 1 1 6.00000 0.00000 0.00000
Box idim hmatrix: 1 2 0.00000 6.00000 0.00000
Box idim hmatrix: 1 3 0.00000 0.00000 6.00000
pmvol: 0.00000
pmvlpr: 1.00000
rmvol: 0.100000
tavol: 0.500000
pmcell: 0.500000E-02
pmcellpr: 1.00000
rmcell: 1.00000
tacell: 0.500000
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: 0.200000
pmplanebox: 1.00000
planewidth: 1.00000
pmrow: 0.500000
pmrowbox: 1.00000
rowwidth: 1.00000
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: 1.00000
pmromt: 1.00000
rmrot: 0.500000E-01
tarot: 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: Martin and Frischknecht
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 Autofit Gaussian bend A parameters
Determining Autofit Gaussian bend B parameters
Determining Autofit Gaussian dihedral parameters
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
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 0.6022 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 0.16667 0.00000 0.00000
Box idim hinverse: 1 2 0.00000 0.16667 0.00000
Box idim hinverse: 1 3 0.00000 0.00000 0.16667
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 a shift to zero at the cut-off
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 -0.0163 1.0000 1.0000
Number of MC cycles: 100
Number of molecules: 216
Temperature [K]: 0.60000
External pressure [kPa]: 100.00000
Initial Energies for Box 1
Total molecules in this box 216
Molecules of type 1 : 216
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 -719.207 [K] -1.42922 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond -719.207 [K] -1.42922 [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 -719.20673312 [K] -1.4292190145 [kcal/mol]
initial virial pressure in box 1 = 240832.79
+++++ 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 217. 19. 0.087558
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 238. 130. 0.095651
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 227. 124. 0.104500
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 207. 108. 0.109043
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 221. 105. 0.103616
Updating unit cell maximum displacements
Box 1 H-matrix(1,1) Tries: 2. Accepted: 1. Max Disp.: 0.100E+01
Box 1 H-matrix(1,2) Tries: 0. Accepted: 0. Max Disp.: 0.100E+01
Box 1 H-matrix(1,3) Tries: 0. Accepted: 0. Max Disp.: 0.100E+01
Box 1 H-matrix(2,1) Tries: 0. Accepted: 0. Max Disp.: 0.100E+01
Box 1 H-matrix(2,2) Tries: 1. Accepted: 0. Max Disp.: 0.100E+00
Box 1 H-matrix(2,3) Tries: 0. Accepted: 0. Max Disp.: 0.100E+01
Box 1 H-matrix(3,1) Tries: 2. Accepted: 1. Max Disp.: 0.100E+01
Box 1 H-matrix(3,2) Tries: 0. Accepted: 0. Max Disp.: 0.100E+01
Box 1 H-matrix(3,3) Tries: 1. Accepted: 0. Max Disp.: 0.100E+00
10 B: 1 -0.1068E+04 0.2319E+03 240832.8 216
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 215. 113. 0.108917
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 177. 97. 0.119378
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 222. 109. 0.117227
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 220. 115. 0.122556
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 211. 108. 0.125460
Updating unit cell maximum displacements
Box 1 H-matrix(1,1) Tries: 1. Accepted: 0. Max Disp.: 0.100E+00
Box 1 H-matrix(1,2) Tries: 3. Accepted: 1. Max Disp.: 0.667E+00
Box 1 H-matrix(1,3) Tries: 1. Accepted: 0. Max Disp.: 0.100E+00
Box 1 H-matrix(2,1) Tries: 0. Accepted: 0. Max Disp.: 0.100E+01
Box 1 H-matrix(2,2) Tries: 1. Accepted: 1. Max Disp.: 0.200E+00
Box 1 H-matrix(2,3) Tries: 1. Accepted: 0. Max Disp.: 0.100E+00
Box 1 H-matrix(3,1) Tries: 3. Accepted: 0. Max Disp.: 0.100E+00
Box 1 H-matrix(3,2) Tries: 0. Accepted: 0. Max Disp.: 0.100E+01
Box 1 H-matrix(3,3) Tries: 0. Accepted: 0. Max Disp.: 0.100E+00
20 B: 1 -0.1094E+04 0.2327E+03 67714.0 216
Block Averages (BA) for block 1
BA Box: 1 Volume [A^3] 0.22665123E+03
BA Box: 1 V^2 [A^6] 0.51428076E+05
BA Box: 1 Specific density [g/ml] 0.95409567E+00
BA Box: 1 Virial Pressure [kPa] 0.67714012E+05
BA Box: 1 Total Classical -.10608673E+04
BA Box: 1 Inter vdw -.10608673E+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 0.00000000E+00
BA Box: 1 Vibration 0.00000000E+00
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 0.95409556E+03
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx [kPa] -.85286796E+04
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.13829125E+06
BA Box: 1 Stress Tensor Virial S_zz [kPa] 0.73379465E+05
BA Box: 1 Stress Tensor Virial S_xy [kPa] 0.89635272E+04
BA Box: 1 Stress Tensor Virial S_xz [kPa] -.18224444E+04
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.10709017E+05
BA Box: 1 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
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 235. 118. 0.125994
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 209. 101. 0.121774
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 213. 107. 0.122346
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 232. 131. 0.138166
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 224. 119. 0.146802
Updating unit cell maximum displacements
Box 1 H-matrix(1,1) Tries: 2. Accepted: 0. Max Disp.: 0.100E-01
Box 1 H-matrix(1,2) Tries: 0. Accepted: 0. Max Disp.: 0.667E+00
Box 1 H-matrix(1,3) Tries: 3. Accepted: 1. Max Disp.: 0.667E-01
Box 1 H-matrix(2,1) Tries: 0. Accepted: 0. Max Disp.: 0.100E+01
Box 1 H-matrix(2,2) Tries: 3. Accepted: 2. Max Disp.: 0.267E+00
Box 1 H-matrix(2,3) Tries: 1. Accepted: 1. Max Disp.: 0.200E+00
Box 1 H-matrix(3,1) Tries: 1. Accepted: 1. Max Disp.: 0.200E+00
Box 1 H-matrix(3,2) Tries: 1. Accepted: 0. Max Disp.: 0.100E+00
Box 1 H-matrix(3,3) Tries: 2. Accepted: 2. Max Disp.: 0.200E+00
30 B: 1 -0.1141E+04 0.2441E+03 67714.0 216
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 210. 104. 0.145403
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 231. 105. 0.132185
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 204. 84. 0.108858
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 224. 138. 0.134129
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 218. 118. 0.145204
Updating unit cell maximum displacements
Box 1 H-matrix(1,1) Tries: 1. Accepted: 1. Max Disp.: 0.200E-01
Box 1 H-matrix(1,2) Tries: 2. Accepted: 0. Max Disp.: 0.667E-01
Box 1 H-matrix(1,3) Tries: 2. Accepted: 2. Max Disp.: 0.133E+00
Box 1 H-matrix(2,1) Tries: 2. Accepted: 2. Max Disp.: 0.200E+01
Box 1 H-matrix(2,2) Tries: 0. Accepted: 0. Max Disp.: 0.267E+00
Box 1 H-matrix(2,3) Tries: 4. Accepted: 2. Max Disp.: 0.200E+00
Box 1 H-matrix(3,1) Tries: 1. Accepted: 1. Max Disp.: 0.400E+00
Box 1 H-matrix(3,2) Tries: 0. Accepted: 0. Max Disp.: 0.100E+00
Box 1 H-matrix(3,3) Tries: 2. Accepted: 1. Max Disp.: 0.200E+00
40 B: 1 -0.1149E+04 0.2435E+03 25119.1 216
Block Averages (BA) for block 2
BA Box: 1 Volume [A^3] 0.24116273E+03
BA Box: 1 V^2 [A^6] 0.58174053E+05
BA Box: 1 Specific density [g/ml] 0.89588920E+00
BA Box: 1 Virial Pressure [kPa] 0.25119111E+05
BA Box: 1 Total Classical -.11325139E+04
BA Box: 1 Inter vdw -.11325139E+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 0.00000000E+00
BA Box: 1 Vibration 0.00000000E+00
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 0.89588910E+03
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx [kPa] -.15478819E+04
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.54298257E+05
BA Box: 1 Stress Tensor Virial S_zz [kPa] 0.22606958E+05
BA Box: 1 Stress Tensor Virial S_xy [kPa] 0.55915813E+04
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.72765148E+04
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.13585816E+05
BA Box: 1 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
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 216. 103. 0.138481
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 226. 119. 0.145834
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 228. 119. 0.152231
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 210. 93. 0.134833
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 220. 103. 0.126252
Updating unit cell maximum displacements
Box 1 H-matrix(1,1) Tries: 1. Accepted: 1. Max Disp.: 0.400E-01
Box 1 H-matrix(1,2) Tries: 2. Accepted: 1. Max Disp.: 0.667E-01
Box 1 H-matrix(1,3) Tries: 1. Accepted: 1. Max Disp.: 0.267E+00
Box 1 H-matrix(2,1) Tries: 1. Accepted: 0. Max Disp.: 0.200E+00
Box 1 H-matrix(2,2) Tries: 1. Accepted: 1. Max Disp.: 0.533E+00
Box 1 H-matrix(2,3) Tries: 4. Accepted: 2. Max Disp.: 0.200E+00
Box 1 H-matrix(3,1) Tries: 2. Accepted: 0. Max Disp.: 0.400E-01
Box 1 H-matrix(3,2) Tries: 0. Accepted: 0. Max Disp.: 0.100E+00
Box 1 H-matrix(3,3) Tries: 0. Accepted: 0. Max Disp.: 0.200E+00
50 B: 1 -0.1159E+04 0.2481E+03 25119.1 216
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 205. 120. 0.147808
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 210. 101. 0.142177
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 214. 124. 0.164766
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 210. 91. 0.142797
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 215. 107. 0.142133
Updating unit cell maximum displacements
Box 1 H-matrix(1,1) Tries: 2. Accepted: 2. Max Disp.: 0.800E-01
Box 1 H-matrix(1,2) Tries: 1. Accepted: 1. Max Disp.: 0.133E+00
Box 1 H-matrix(1,3) Tries: 1. Accepted: 1. Max Disp.: 0.533E+00
Box 1 H-matrix(2,1) Tries: 0. Accepted: 0. Max Disp.: 0.200E+00
Box 1 H-matrix(2,2) Tries: 0. Accepted: 0. Max Disp.: 0.533E+00
Box 1 H-matrix(2,3) Tries: 1. Accepted: 1. Max Disp.: 0.400E+00
Box 1 H-matrix(3,1) Tries: 0. Accepted: 0. Max Disp.: 0.400E-01
Box 1 H-matrix(3,2) Tries: 1. Accepted: 1. Max Disp.: 0.200E+00
Box 1 H-matrix(3,3) Tries: 2. Accepted: 2. Max Disp.: 0.400E+00
60 B: 1 -0.1163E+04 0.2448E+03 17590.6 216
Block Averages (BA) for block 3
BA Box: 1 Volume [A^3] 0.24658556E+03
BA Box: 1 V^2 [A^6] 0.60806902E+05
BA Box: 1 Specific density [g/ml] 0.87599952E+00
BA Box: 1 Virial Pressure [kPa] 0.17590608E+05
BA Box: 1 Total Classical -.11564031E+04
BA Box: 1 Inter vdw -.11564031E+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 0.00000000E+00
BA Box: 1 Vibration 0.00000000E+00
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 0.87599942E+03
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx [kPa] 0.63467954E+04
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.33025375E+05
BA Box: 1 Stress Tensor Virial S_zz [kPa] 0.13399653E+05
BA Box: 1 Stress Tensor Virial S_xy [kPa] 0.51676667E+04
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.45375778E+04
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.11990815E+05
BA Box: 1 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
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 226. 129. 0.162258
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 217. 100. 0.149546
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 201. 104. 0.154755
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 233. 112. 0.148777
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 222. 127. 0.170222
Updating unit cell maximum displacements
Box 1 H-matrix(1,1) Tries: 1. Accepted: 1. Max Disp.: 0.160E+00
Box 1 H-matrix(1,2) Tries: 2. Accepted: 1. Max Disp.: 0.133E+00
Box 1 H-matrix(1,3) Tries: 1. Accepted: 0. Max Disp.: 0.533E-01
Box 1 H-matrix(2,1) Tries: 6. Accepted: 5. Max Disp.: 0.333E+00
Box 1 H-matrix(2,2) Tries: 1. Accepted: 0. Max Disp.: 0.533E-01
Box 1 H-matrix(2,3) Tries: 2. Accepted: 1. Max Disp.: 0.400E+00
Box 1 H-matrix(3,1) Tries: 1. Accepted: 1. Max Disp.: 0.800E-01
Box 1 H-matrix(3,2) Tries: 1. Accepted: 1. Max Disp.: 0.400E+00
Box 1 H-matrix(3,3) Tries: 0. Accepted: 0. Max Disp.: 0.400E+00
70 B: 1 -0.1156E+04 0.2473E+03 17590.6 216
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 220. 84. 0.129988
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 197. 103. 0.135926
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 210. 123. 0.159228
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 211. 96. 0.144890
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 231. 122. 0.153044
Updating unit cell maximum displacements
Box 1 H-matrix(1,1) Tries: 4. Accepted: 3. Max Disp.: 0.240E+00
Box 1 H-matrix(1,2) Tries: 1. Accepted: 1. Max Disp.: 0.267E+00
Box 1 H-matrix(1,3) Tries: 0. Accepted: 0. Max Disp.: 0.533E-01
Box 1 H-matrix(2,1) Tries: 1. Accepted: 0. Max Disp.: 0.333E-01
Box 1 H-matrix(2,2) Tries: 0. Accepted: 0. Max Disp.: 0.533E-01
Box 1 H-matrix(2,3) Tries: 1. Accepted: 1. Max Disp.: 0.800E+00
Box 1 H-matrix(3,1) Tries: 1. Accepted: 1. Max Disp.: 0.160E+00
Box 1 H-matrix(3,2) Tries: 0. Accepted: 0. Max Disp.: 0.400E+00
Box 1 H-matrix(3,3) Tries: 1. Accepted: 0. Max Disp.: 0.400E-01
80 B: 1 -0.1174E+04 0.2453E+03 13673.0 216
Block Averages (BA) for block 4
BA Box: 1 Volume [A^3] 0.24635632E+03
BA Box: 1 V^2 [A^6] 0.60692507E+05
BA Box: 1 Specific density [g/ml] 0.87679438E+00
BA Box: 1 Virial Pressure [kPa] 0.13673034E+05
BA Box: 1 Total Classical -.11618754E+04
BA Box: 1 Inter vdw -.11618754E+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 0.00000000E+00
BA Box: 1 Vibration 0.00000000E+00
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 0.87679427E+03
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx [kPa] 0.57963088E+04
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.22616889E+05
BA Box: 1 Stress Tensor Virial S_zz [kPa] 0.12605906E+05
BA Box: 1 Stress Tensor Virial S_xy [kPa] 0.95254795E+04
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.26393537E+04
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.10762336E+05
BA Box: 1 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
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 219. 112. 0.156538
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 223. 100. 0.140393
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 218. 106. 0.136529
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 237. 115. 0.132496
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 217. 121. 0.147761
Updating unit cell maximum displacements
Box 1 H-matrix(1,1) Tries: 2. Accepted: 0. Max Disp.: 0.240E-01
Box 1 H-matrix(1,2) Tries: 3. Accepted: 0. Max Disp.: 0.267E-01
Box 1 H-matrix(1,3) Tries: 0. Accepted: 0. Max Disp.: 0.533E-01
Box 1 H-matrix(2,1) Tries: 1. Accepted: 0. Max Disp.: 0.333E-02
Box 1 H-matrix(2,2) Tries: 0. Accepted: 0. Max Disp.: 0.533E-01
Box 1 H-matrix(2,3) Tries: 1. Accepted: 0. Max Disp.: 0.800E-01
Box 1 H-matrix(3,1) Tries: 2. Accepted: 2. Max Disp.: 0.320E+00
Box 1 H-matrix(3,2) Tries: 1. Accepted: 0. Max Disp.: 0.400E-01
Box 1 H-matrix(3,3) Tries: 1. Accepted: 1. Max Disp.: 0.800E-01
90 B: 1 -0.1170E+04 0.2439E+03 13673.0 216
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 223. 108. 0.143123
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 217. 105. 0.138506
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 208. 118. 0.157151
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 223. 109. 0.153627
Updating maximum translational/rotational displacements
Box: 1 Molecule: 1 Attempts Accepted New Displacement
Translate COM 218. 102. 0.143761
Updating unit cell maximum displacements
Box 1 H-matrix(1,1) Tries: 0. Accepted: 0. Max Disp.: 0.240E-01
Box 1 H-matrix(1,2) Tries: 1. Accepted: 1. Max Disp.: 0.533E-01
Box 1 H-matrix(1,3) Tries: 1. Accepted: 1. Max Disp.: 0.107E+00
Box 1 H-matrix(2,1) Tries: 1. Accepted: 1. Max Disp.: 0.667E-02
Box 1 H-matrix(2,2) Tries: 1. Accepted: 0. Max Disp.: 0.533E-02
Box 1 H-matrix(2,3) Tries: 1. Accepted: 1. Max Disp.: 0.160E+00
Box 1 H-matrix(3,1) Tries: 1. Accepted: 1. Max Disp.: 0.640E+00
Box 1 H-matrix(3,2) Tries: 0. Accepted: 0. Max Disp.: 0.400E-01
Box 1 H-matrix(3,3) Tries: 1. Accepted: 0. Max Disp.: 0.800E-02
100 B: 1 -0.1180E+04 0.2442E+03 14212.4 216
Block Averages (BA) for block 5
BA Box: 1 Volume [A^3] 0.24457238E+03
BA Box: 1 V^2 [A^6] 0.59816007E+05
BA Box: 1 Specific density [g/ml] 0.88317948E+00
BA Box: 1 Virial Pressure [kPa] 0.14212358E+05
BA Box: 1 Total Classical -.11757404E+04
BA Box: 1 Inter vdw -.11757404E+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 0.00000000E+00
BA Box: 1 Vibration 0.00000000E+00
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 0.88317938E+03
BA Box: 1 Mol Fraction Type 1 0.10000000E+01
BA Box: 1 Stress Tensor Virial S_xx [kPa] -.21786074E+03
BA Box: 1 Stress Tensor Virial S_yy [kPa] 0.31319431E+05
BA Box: 1 Stress Tensor Virial S_zz [kPa] 0.11535503E+05
BA Box: 1 Stress Tensor Virial S_xy [kPa] 0.97521701E+04
BA Box: 1 Stress Tensor Virial S_xz [kPa] 0.80767986E+04
BA Box: 1 Stress Tensor Virial S_yz [kPa] 0.96702550E+04
BA Box: 1 Stress Tensor Virial P_tail [kPa] 0.00000000E+00
BA Box: 1 Radius of Gyration Type: 1 0.00000
+++++ end of markov chain +++++
Final hmatrix (general box dimensions)
Box: 1
hmatrix(1,x) 6.40763 -0.16188 0.03008
hmatrix(2,x) 0.16585 6.28550 0.45827
hmatrix(3,x) -1.24149 0.04308 6.05459
* Unit Cell Perturbation Moves *
Box 1 H-matrix(1,1) Tries: 16. Acp. Ratio: 0.563 Max Disp.: 0.240E-01
Box 1 H-matrix(1,2) Tries: 15. Acp. Ratio: 0.400 Max Disp.: 0.533E-01
Box 1 H-matrix(1,3) Tries: 10. Acp. Ratio: 0.600 Max Disp.: 0.107E+00
Box 1 H-matrix(2,1) Tries: 12. Acp. Ratio: 0.667 Max Disp.: 0.667E-02
Box 1 H-matrix(2,2) Tries: 8. Acp. Ratio: 0.500 Max Disp.: 0.533E-02
Box 1 H-matrix(2,3) Tries: 16. Acp. Ratio: 0.563 Max Disp.: 0.160E+00
Box 1 H-matrix(3,1) Tries: 14. Acp. Ratio: 0.571 Max Disp.: 0.640E+00
Box 1 H-matrix(3,2) Tries: 4. Acp. Ratio: 0.500 Max Disp.: 0.400E-01
Box 1 H-matrix(3,3) Tries: 10. Acp. Ratio: 0.600 Max Disp.: 0.800E-02
* Plane Shift Moves *
Box 1 Perpendicular Dimension 1 Attempts 1324 Accepted 0
Box 1 Perpendicular Dimension 2 Attempts 1373 Accepted 0
Box 1 Perpendicular Dimension 3 Attempts 1420 Accepted 1
* Row Shift Moves *
Box 1 Row Dimension 1 Attempts 2210 Accepted 58
Box 1 Row Dimension 2 Attempts 2129 Accepted 68
Box 1 Row Dimension 3 Attempts 2159 Accepted 48
* COM Translation Moves *
Molecule: 1 Box: 1 Attempts: 10880. Accepted: 5429. Accepted: 49.899 %
Final Energies for Box 1
Total molecules in this box 216
Molecules of type 1 : 216
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 -1180.213 [K] -2.34534 [kcal/mol]
intramolecular 0.000 [K] 0.00000 [kcal/mol]
2-body nonbond -1180.213 [K] -2.34534 [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 -1180.2134 [K] -2.345339 [kcal/mol]
Averages Units Type Box 1
Volume nm^3 0.24107E+00
Volume^2 nm^6 0.58184E-01
Molecule Number 1 216.000
Molar Volume ml/mol 0.67121E+00
Specific Density g/ml 0.89719165
Number Density nm-3 1 897.19155
Mole Fraction 1 1.0000000
Radius of Gyration A 1 0.0000000
Virial Pressure kPa 0.27662E+05
Virial S_xx kPa 0.36974E+03
Virial S_yy kPa 0.55910E+05
Virial S_zz kPa 0.26705E+05
Virial S_xy kPa 0.78001E+04
Virial S_xz kPa 0.41416E+04
Virial S_yz kPa 0.11344E+05
Virial P_tail kPa 0.00000E+00
Virial p_i <x_i><p_v> kPa 1 0.27662E+05
Ideal Pressure kPa 0.74345E+04
Ideal p_i <N/V>kT kPa 1 0.74345E+04
Total Classical K -0.1137E+04
Inter vdw K -0.1137E+04
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
G: Sum{<u_i><N_i>} kJ/mol 0.0000E+00
U kJ/mol -0.9457E+01
pV: <p><V> kJ/mol 0.4014E+01
H: <U> + <p><V> kJ/mol -0.5443E+01
H: <U + pV> kJ/mol -0.5605E+01
S: (<H> - <G>)/T kJ/K mol -0.9071E+01
Z: <p><V>/<N>RT 3.725612
C_p: T^2<H^2>-<H>^2 J/K mol 0.3158E+04
Block Averages ( 5 blocks) Units Type Box Average Standard Deviation
Specific Density g/ml 1 0.89719E+00 0.29330E-01
Virial Pressure kPa 1 0.27662E+05 0.20438E+05
Virial S_xx kPa 1 0.36974E+03 0.54475E+04
Virial S_yy kPa 1 0.55910E+05 0.42488E+05
Virial S_zz kPa 1 0.26705E+05 0.23670E+05
Virial S_xy kPa 1 0.78001E+04 0.19974E+04
Virial S_xz kPa 1 0.41416E+04 0.35580E+04
Virial S_yz kPa 1 0.11344E+05 0.13407E+04
Virial P_tail kPa 1 0.00000E+00 0.00000E+00
Total Classical K 1 -0.11375E+04 0.40771E+02
Inter vdw K 1 -0.11375E+04 0.40771E+02
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 0.00000E+00 0.00000E+00
Solvation K 1 0.00000E+00 0.00000E+00
Number Density nm-3 1 1 0.89719E+03 0.29330E+02
Mole Fraction 1 1 1.0000000 0.0000000
Molarity M 1 1 0.14904E+04 0.48721E+02
Radius of Gyration A 1 1 0.00000 0.00000
-----block averages ------
Box: 1
Block Energy Density Virial Press. Mol fracs
1 -.10608673E+04 0.95409567E+00 0.67714012E+05 1.00000000
2 -.11325139E+04 0.89588920E+00 0.25119111E+05 1.00000000
3 -.11564031E+04 0.87599952E+00 0.17590608E+05 1.00000000
4 -.11618754E+04 0.87679438E+00 0.13673034E+05 1.00000000
5 -.11757404E+04 0.88317948E+00 0.14212358E+05 1.00000000
Please see towhee_citations for a list of suggested citations for this simulation
