ORCA Job Scripts

The 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 requested 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 tsks on a single node
#SBATCH --ntasks=2                   # The total number of tasks 
#SBATCH --cpus-per-task=1            # 
#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

Orca on multiple nodes, 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=2                    # The number of nodes              
#SBATCH --ntasks-per-node=8          # Maximum number of tasks on each node
#SBATCH --cpus-per-task=1            # number of CPUs per task. 
#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 configurations are hypothetical. The user must customize it based on the size of the calculation, available resources etc.