Setting up the Environment and Invoking Gaussian on KillDevil
Before accessing Gaussian, the following steps should be done. If you have already setup for Gaussian using the “module” command (step 2), skip steps 2 & 3. If you are not sure, use step 3 to confirm after login.
1. Open a terminal window, and type the following command at local machine prompt to log on to the KillDevil cluster.
2. At the Linux machine prompt, type the following command. Skip this step if you have done it before.
module add gaussian
module initadd gaussian
module modifies the shell scripts in the home directory. The PATH to access Gaussian and all necessary environment variables are set up properly.
To add Gaussian 09, use the following command instead.
module add gaussian/09c01
module initadd gaussian/09c01
3. To check if your startup scripts have been setup for Gaussian, type the following command at the prompt.
A line “gaussian” is shown which indicates that the environment for Gaussian is already set.
4. After using the “module add” command above or verifying your environment as shown with “module list”, the PATH and environment variables for Gaussian have been set up properly, and Gausssian can then be accessed. At the prompt, type the following LSF command to submit your Gaussian job to KillDevil using the LSF “week” queue for a single processor job. The “week” queue can also be used to run a serial job for maximum of 1 week. Other queues are available and can be listed with the command “bqueues”. Modify the sample command below to use the queue that is most appropriate for your job.
bsub -q week g09 gausjob.com
If running Gaussian multi-threaded then use the command
bsub -q week -x -R "span[hosts=1]" -n 12 g09 gausjob.com
Note. We set the “GAUSS_SCRDIR” variable point to “/lustre/appscr/gausswork” for fast I/O.