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Overview
This section explains the parse_vlcc_plots utility script.
This BASH script is designed for use in conjunction with the standard towhee output file
and parses that file with gawk and grep in order to create several plottable files of the variables that are output during the run and the block
averages.
Compiling and Running
parse_vlcc_plots.script is a BASH script and does not require compilation.
You just need a BASH shell (the default option on most Linux installations).
Please note that this script only works with output files generated from Towhee 3.17.5 or subsequent versions.
Features
If your standard output file is named "towhee_output" then you would parse that file using the following command.
/towheebase/Utils/parse_vlcc_plots.script towhee_output
This creates a directory named Plots that contains the following files with data extracted from your standard output file.
- Files with data extracted from the block averages
- avgchempot_box1: contains the chemical potential (In simulation box 1) from the individual blocks used to compute the block averages.
- avgchempot_box2: contains the chemical potential (In simulation box 2) from the individual blocks used to compute the block averages.
- avgden_box1: contains the specific density (In simulation box 1) from the individual blocks used to compute the block averages.
- avgden_box2: contains the specific density (In simulation box 2) from the individual blocks used to compute the block averages.
- avgeng_box1: contains the total potential energy (In simulation box 1) from the individual blocks used to compute the block averages.
- avgeng_box2: contains the total potential energy (In simulation box 2) from the individual blocks used to compute the block averages.
- avgnumden_box1: contains the number density (In simulation box 1) from the individual blocks used to compute the block averages.
- avgnumden_box2: contains the number density (In simulation box 2) from the individual blocks used to compute the block averages.
- avgpres_box1: contains the pressure (In simulation box 1) from the individual blocks used to compute the block averages.
- avgpres_box2: contains the pressure (In simulation box 2) from the individual blocks used to compute the block averages.
- Files with data extracted from the snapshots
- energy_box1: contains the total energy (In simulation box 1) from the system snapshots.
- energy_box2: contains the total energy (In simulation box 2) from the system snapshots.
- molecules_box1: contains the number of molecules (In simulation box 1) from the system snapshots.
- molecules_box2: contains the number of molecules (In simulation box 2) from the system snapshots.
- pressure_box1: contains the pressure (In simulation box 1) from the system snapshots.
- pressure_box2: contains the pressure (In simulation box 2) from the system snapshots.
- volume_box1: contains the volume (In simulation box 1) from the system snapshots.
- volume_box2: contains the volume (In simulation box 2) from the system snapshots.
Return to the Utility Summary page
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