Gaussian Jobs

Gaussian provides state-of-the-art capabilities for electronic structure modeling. To access gaussian please load the corresponding module first:

module load gaussian/latest

Multiprocessor versions of Gaussian run across the multiple cores within a single computer system. The maximum number of cores depends on the selected node (see resources). We recommend the use of 8 cores, in exceptional cases even 16 or 32. This value has to be specified in "%NProcShared=" in the input file. Please estimate the amount of main memory (RAM) required in "%Mem=" in the input file, as well, and the directory for checkpoints like in (<userid> is your account):

%Mem=20GB
%NProcShared=8
%Chk=/scratch/<userid>/checkpoint

Start your job with help of "sbatch-gaussian" like in:

sbatch-gaussian --walltime 12:00 --input <input> --output <output>

This will submit a job with an estimated wall time of 12 hours. "<input>" and "<output>" are the input and output files, respectively.
Additional parameters are:

--tmpdisk 3000 : to request a node with 3 TB local disk space
--project <project>
--queue <queue>
--jobname <name>

GaussView

GaussView requires OpenGL and is only available in a RDP (Microsoft) or ssh -X session (Linux) typing gview [input].