Input file must contain the parallel configuration section.
%pal nprocs n
end
where n is the number of processors requested. The number of processors must match with the total number
of tasks given in the slurm configuration.
Orca on a single node, with multiple cores:
===========================================
!/bin/bash
#SBATCH --job-name=parallel_job # Job name
#SBATCH --mail-type=END,FAIL # Mail events (NONE, BEGIN, END, FAIL, ALL)
#SBATCH --mail-user=usename@ufl.edu # Where to send mail
#SBATCH --nodes=1 # Run all processes on a single node
#SBATCH --ntasks=2 # Run on 2 processors
#SBATCH --ntasks-per-node=2 # Maximum number of tasks on each node
#SBATCH --mem-per-cpu=500mb # Memory per processor
#SBATCH --time=00:05:00 # Time limit hrs:min:sec
#SBATCH --output=parallel_%j.log # Standard output and error log
pwd; hostname; date
echo "Running orca test calculation on a with four CPU cores"
echo "Date = $(date)"
echo "Hostname = $(hostname -s)"
echo "Working Directory = $(pwd)"
echo ""
echo "Number of Nodes Allocated = $SLURM_JOB_NUM_NODES"
echo "Number of Tasks Allocated = $SLURM_NTASKS"
echo "Number of Cores/Task Allocated = $SLURM_CPUS_PER_TASK"
echo ""
module load gcc/12.2.0 openmpi/4.1.1 orca/5.0.4
which mpirun; echo $PATH; echo $LD_LIBRARY_PATH
export ORCA_DIR=/apps/gcc/12.2.0/openmpi/4.1.1/orca/5.0.4
$ORCA_DIR/orca job.inp > job.ou
date
Disclaimer: The above slurm configuration is hypothetical. The user must customize it based on the size of the calculation, available resources etc.