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Submitting a job
The queuing system on TheoChem is SLURM and it works similar to peregrine.
- sbatch to submit a job;
- scancel to cancel a job;
- squeue to see what is in the queue (use man sbatch to see the manuals).
We have the following queues (partitions) on the TheoChem Cluster:
- ultrashort: special queue for ultra short jobs (< 30 minutes);
- short: default queue for short jobs (< 1 days);
- medium: special queue for very medium jobs (< 3 days);
- long: special queue for long jobs (< 10 days);
All queues have:
- default wall time 00:05:00
- default mem_per_cpu 2048
A typical job looks like:
#!/bin/bash #SBATCH --time=0:30:00 #SBATCH -N 2 #SBATCH --partition=short #SBATCH --mem-per-cpu=3GB #SBATCH --ntasks-per-node=28 #SBATCH -o out.o%j mpirun -n 56 ./a.out
- A wall time of 30 minutes is chosen in this example;
- The job is supposed to run on 2 nodes;
- The job uses on each node 28 cores;
- The short partition is chosen;
- The output will be called out.o(job_id).