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 7). This documentation was last updated for version 7.2.0. The version number of this file corresponds with the first section of the MCCCS Towhee
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.
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.
- 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.
- restart version
- The Version number of the restart file.
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).
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The maximum volume displacements listed one per line for each box (Isobaric-Isothermal), or pair of boxes (Constant Volume), in the simulation.
The number of entries here is currently dependent (Version 7) on the ensemble that is specified in towhee_input. This is not entirely self-consistent and could cause
problems for users attempting to restart while changing ensembles.