...
In order to use in in the HPCAC Cluster Center, simply clone the git and check thev, edit the scripts and run the slurm batch
$ git clone https://github.com/hpcac/BestPractices
Cloning into 'BestPractices'...
remote: Counting objects: 14, done.
remote: Compressing objects: 100% (10/10), done.
remote: Total 14 (delta 2), reused 10 (delta 1), pack-reused 0
Unpacking objects: 100% (14/14), done.
$ ls
BestPractices
$ cd BestPractices/NAMD/
$ ls
slurm.sh
...
Edit the selected scripts as needed with your desired input file.
Run the slurm batch
$ sbatch slurm.sh