How to submit Gaussian/ORCA jobs to slurm using ECCP submit¶
To submit jobs to slurm manually in slurm, go to the directory with the desired Gaussian/ORCA job you want to submit (which includes a .gjf). You will see that another file called submit.sl should be there as well. This file contains all the information required for the Gaussian/ORCA job to be submitted to slurm. To submit this job manually, type into the terminal:
If you have lots of jobs to submit to slurm in many subfolders, you can also type ECCP submit that will submit every submit.sl script that are found as long as a .gjf file is found alongside the submit.sl script. This include all the different types of submit.sl scripts in the RE folders where appropriate. To use this program, change into the directory that contains the Gaussian/ORCA job you want to submit to slurm. For example, you could change directory into the Unique_EET_Gaussian_Jobs folder and then type ECCP submit into the terminal:
Or, you might only want to run a selection of jobs from the Unique_EET_Gaussian_Jobs folder:
ECCP submit will only run jobs that contain both a .gjf file and a submit.sl file. ECCP submit will not run any jobs that also contain a .log file. This is because any Gaussian/ORCA job folder that contains any one of these file is likely already running or has already run, so we don't want this job to be submitted to slurm again. If you want to re-run this job from scratch, remove these files from the Gaussian/ORCA job folder before resubmitting.