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Overview
This section describes the format that is used to specify Towhee restart files (towhee_backup, towhee_final, and towhee_initial) for the current version
of those file (currently version 8). This documentation was last updated for version 8.0.0.
The version number of this file corresponds with the first section of the MCCCS Towhee version number.
This file is not intended to be user generated, but some advanced users will occasionally want to directly modify these files under special circumstances.
Differences from previous versions
Towhee strives for backwards compatability so users can utilize restart files generated from previous versions of the code.
- Version 8: Changed rmvol and rmcell so they are output for each simulation box and for each simulation box pair.
- Version 7: Added a random number generator parameter to specify which random number generator to use when restarting from the previous random number
sequence.
- Version -6: A manual fix when attempting to read in restart files generated using versions 6.2.16 through 6.2.19. You must change the version number from
6 to -6 in that file in order to properly read those files into any later version of Towhee.
- Version 6: Added the number of molecules types to the restart file.
- Version 5: Added random number restart variables, but only for the RANLUX random number generator.
- Version 4: Changed the format for the molecule rotation move so it no longer stores separate x, y, and z azis rotational displacements.
- Version 3: Changed the format for storing the unit cell adjustment move maximum displacements.
- Version 2: Added maximum displacements for the unit cell adjustment move.
- Version 1: Removed the charges for each atom in the system (used to be x, y, z positions and then charge for each atom).
- Version 0: An original version from before there was even a version number at the top of the file.
Variable explanations for towhee_restart
Most of the data is written to the restart files in an unformatted manner. Unlike most of the input files there are no text headers.
- restart version
- The Version number of the restart file.
- random_code
An integer code for the random number generators. These values are listed in preproc.h.
- rngsave nrng
- The number of integers required to restart this random number generator.
- rngsave irng
- The integer values required to restart the random number generator.
- ncycle, numboxes, nmolty
- Current total cycle (or move) number, number of simulation boxes, number of molecule types.
- rmtraa, rmtrac, rmrot
-
This section is looped over the total number of boxes and then each molecule type. Three lines appear for each box and molecule type combination and those
are the values of the rmtraa (single atom maximum attempted translation), rmtrac (center of mass maximum attempted translation), and rmrot (maximum rotation).
- rmvol
-
The maximum volume displacements listed one per line first for each box and then for each pair of boxes in the simulation.
- rmcell
-
The maximum non-isotropic volume displacements listed in matrix form of 3 lines of 3 data points.
This matrix of displacements is listed first for each box and then for each pair of boxes in the simulation.
- hmatrix
-
The matrix that describes the box shape is listed in matrix form of 3 lines of 3 data points. This matrix is listed for each box in the simulation.
- activechain
-
This is the total number of molecules in the simulation that are not in the ideal box 0.
This is equivalent to nchain except for Grand Canonical simulations.
- nunit
-
The number of units/atoms in each molecule in the simulation. Listed for each molecule in the system on a single line.
- moltype
-
The molecule type of each molecule in the simulation. Listed for each activechain on a single (typically very long) line.
- nboxi
-
The box location for each molecule in the simulation. Listed for each activechain on a single (typically very long) line.
- coordinates
-
The three dimenesional coordinates for each unit/atom in the simulation.
Listed for each unit/atom of each activechain in the simlulation with each trio of (x,yz) on a line for each unit/atom.
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