The submit_gaussian.bash script will search the input folder for any input
files that do not have any matching output files. Lonely input files are then
used as input for a PBS job using the gaussian.pbs job script.
The gaussian.pbs job script has three main sections:
setup
Copy input and checkpoint file (if it exists) to the local temp
directory of the node. This will save the node from having to periodically write
checkpoint file updates to the user's home directory. Which means that,
depending on the server's hardware archicture, saving checkpoint files will be
done locally rather than remotely which saves time.
main
Calculations are performed entirely in the local temp directory.
teardown
Opposite of setup, checkpoint and any output files are copied
back to the user's home directory. This function is triggered via a trap
statement which ensures its execution even if the job is terminated early.