Explanation of a Shell Script for Gaussian
| #!/bin/bash | Use the bash shell for interpreting |
| commands. | |
| #$ -o $HOME/subdir | Put output in some subdirectory |
| of my home directory | |
| #$ -j y | join the output messages and |
| error messages | |
| #$ -M emailaddress | Notify you of the job completion |
| via email | |
| #$ -N somename | Give my job "somename". This |
| will be a useful in tracking | |
| your job or deleting it | |
| csh;$HOME/rungauss $HOME/test.com | Change 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