Gaussian is a powerful computational chemistry program designed primarily for electronic structure modeling.
Using Gaussian on RCC Resources
Note: You must be a member of the Gaussian group to run Gaussian. If you want to run this program, please contact the Gaussian group and request membership through the Gaussian Group's enrollment page.
Gaussian is available in two flavors: AMD and Intel. If you attempt to run the AMD flavor on Intel processors, you will likely encounter segmentation faults. In order to avoid this, use the following syntax to load Gaussian into your path:
module load gaussian16
Once you have loaded this module, you will be able to run
g16 from the shell.
Do not hard-code the path to Gaussian in your scripts (for example, by setting
g16root to /gpfs/research/software
and then source $g16root/g16/bsd/g16.profile). If you do this, you will likely encounter segmentation faults.
Gaussian Non-Interactive Jobs on HPC Tutorial
In order to get started, we will use Princeton University's Introduction to HPC Gaussian Example COM file. This can be found at the Princeton GitHub. First, assuming you are logged into HPC via the terminal or through the Open OnDemand HPC Shell Access terminal, you will want to download the data file:
Next, we need to set up a job script similar to the one shown on the Getting Started with HPC Jobs tutorial. First, create a new file called
Now start a VIM session to edit the file with
vim testGaussian.sh. In the file, enter the following SLURM commands. In total, the SLURM file will look as follows:
#!/bin/bash #SBATCH --job-name=gaussianTest # create a short name for your job #SBATCH -A genacc_q # Use the general access partition #SBATCH -N 1 # node count #SBATCH -n 8 # total number of tasks across all nodes #SBATCH --mem=64G # total memory for the job #SBATCH --time=01:00:00 # total run time limit (HH:MM:SS) #SBATCH --mail-type=ALL # send emails about the job module purge module load gaussian16 g16 < I16_S1_M1_W_Freq_LS.com > output.log
Once you have this set up, submit the test job:
You will get an email when the job finishes. Once the job is complete, you will see a SLURM output file along with any produced Gaussian output files in the same directory as where you submitted the job.
- If you still use the
g16.profile, you will see this error:
"Error. Use module load gaussian16 to get g16 in your path"
- If you wish to use the old gaussian03, you will need to use the old method of source
- We currently do not support "LINDA" Parallelization modules on the FSU HPC.