Overview Several software packages for computer-aided engineering are available on Rivanna.
General considerations Some engineering software packages utilize single node, multi-core or multi-node MPI for parallel execution. Accordingly, the SLURM job scripts should contain either of the following two SBATCH directives:
Single Node Multi-Core
#SBATCH -N 1 # request single node #SBATCH –cpus-per-task=<X> # request X multiple cpu cores Replace <X> with the actual number of cpu cores to be requested.
Multi Node MPI
#SBATCH -N <M> # request M nodes (replace with a number) #SBATCH –ntasks-per-node=<L> # request L MPI processes per node You should launch your program with srun as the MPI executor, for example for Quantum Espresso
