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Explanation of a Shell Script for Gaussian

#!/bin/bashUse the bash shell for interpreting
commands.
#$ -o $HOME/subdirPut output in some subdirectory
of my home directory
#$ -j yjoin the output messages and
error messages
#$ -M emailaddressNotify you of the job completion
via email
#$ -N somenameGive my job "somename". This
will be a useful in tracking
your job or deleting it
csh;$HOME/rungauss $HOME/test.comChange to csh to run gaussian
Gaussian will only run in csh.
Execute or run the script
rungausswhich sets up the
location of files for the run. In
this case, rungauss and
test.comare in the home
directory. test.com is the
input file for gaussian.

For an explanation of rungauss, see for the necessity of its use and for an explantion of the lines in the script.


Margaret Doll 7-2009