Explanation of rungauss
| #!/bin/csh -f | Use the csh shell for interpreting |
| command lines | |
| # | Comment lines |
| #Copy the input file | |
| set name = `echo $1:t` | Set the variable "name" |
| to the name of the input | |
| file for gaussian. $1 is a | |
| standin for the first argument | |
| passed on the input line. | |
| A variation of "rungauss test.com" | |
| was used in our example shell script. | |
| `echo $1:t` gives back "test". | |
| Note the quote marks are the | |
| backward quote marks which | |
| under the ~, tilde | |
| set home = `echo $1:h` | Set up the variable "home" |
| mkdir /tmp/$$ | Make a temporary directory in /tmp. |
| cp $1 /tmp/$$/$name | Copy the .com file from my home |
| directory to the temporary directory. | |
| cd /tmp/$$ | Change to the temporary directory. |
| g03 $name | Run gaussian. |
| cp *.log $home/wherever | Copy the .log file to the |
| head node in a subdirectory of my choice. | |
| cp *.chk $home/wherever | Copy the .chk file to the |
| head node in a subdirectory of my choice. | |
| cd /tmp | Change to the top of the /tmp directory. |
| rm -rf $$ | Remove all my temporary files. |
Margaret Doll 7-2009