![gauss](https://webarchive.library.unt.edu/eot2008/20090113171543im_/http://biowulf.nih.gov/images/gauss.jpg)
The GAUSS executables are not multithreaded or parallel. The advantage of using GAUSS on Biowulf would be to run many GAUSS jobs simultaneously, i.e. a 'swarm' of single-threaded jobs.
Create a batch input file, e.g. /home/username/gaussrun. Example:
#!/bin/tcsh #PBS -N gauss #PBS -m be #PBS -k oe # cd /home/username/gauss /usr/local/bin/gauss -v -b /home/username/gauss.in > gauss.out
qsub -v np=1 -l nodes=1 gaussrun
Note that there is no need to ask for more than 1 node, since GAUSS is single-threaded. This job will use only one processor on the node, and leave the remaining processor(s) unused.
The swarm program is designed to submit a group of commands to the Biowulf cluster. Each command is represented by a single line in the swarm command file that you creare, and runs as a separate batch job. See the swarm page for more information.
Create a swarm command file, say, cmdfile, with each line containing a single gauss run. Example:
/usr/local/bin/gauss -v -b /home/username/gauss1.in > gauss1.out /usr/local/bin/gauss -v -b /home/username/gauss2.in > gauss2.out /usr/local/bin/gauss -v -b /home/username/gauss3.in > gauss3.out /usr/local/bin/gauss -v -b /home/username/gauss4.in > gauss4.out /usr/local/bin/gauss -v -b /home/username/gauss5.in > gauss5.out
swarm -f cmdfile
Typing 'gauss' at the Biowulf prompt will bring up the GAUSS Xwindows interface. You can then type any GAUSS command into the window. Since this process will run on the Biowulf head node which is shared by many users, This should only be used for testing, or for small development tasks. All other Gauss jobs should be run via batch, as above.
If you really want to run interactively, you can allocate a node for interactive use. Once the node is allocated, you can type commands directly on the command-line. Example:
biowulf% qsub -I -l nodes=1 qsub: waiting for job 2011.biobos to start qsub: job 2011.biobos ready p139$ gauss -v -b /home/username/gauss.in > gauss.out p139$ exit logout qsub: job 2011.biobos completed biobos$
qsub -V -I -l nodes=1
and your Xwindows graphics should be tunnelled through the ssh connection. See the Helix Xwindows page for more information about ssh and Xwindows.
- GAUSS has online help. Typing 'gauss' at the Biowulf prompt will bring up the GAUSS Xwindows interface. Click on the Help button to view the GAUSS help.
- GAUSS links and resources at Aptech.com
- A Short Introduction to GAUSS. PDF, 1997. View as HTML.