Problem submitting a job to SLURM

[Mqhartley]

Hello all, I seem to be running into a strange error when trying to submit the virtual screening to SLURM and was wondering if anyone else has encountered this before has any recommendations.

[bdrown]

When we submit a job via Slurm, we give Slurm a shell script file that contains all of the commands that we want it to run. Slurm then goes off and executes those commands. What you did here is run each command separately on the front end node. Instead of doing that, just submit the job to the queue:

sbatch job

Where job is the name of the shell script. Trying to run mpirun on the front end node will fail because it only has one node at its disposal.