Mod:Hunt Research Group/orca6 hpc

• ORCA 6.0 is installed on Raapoi and can be used with a slurm submission script. Below is a sample SLURM submission script to submit an ORCA job on Raapoi HPC quickest partition. The name of the calculation is CH3I_opt.inp in this case.The username here is 'hashmi' that should be replaced with your own username.

#!/bin/bash
#Header for Slurm following
#SBATCH --job-name=CH3I_opt
#SBATCH --ntasks=8
#SBATCH --nodes=1
#SBATCH --time=05:00:00
#SBATCH --mem=8G
#SBATCH --kill-on-invalid-dep=yes
#SBATCH --partition=quicktest

#---- begin ORCA6 specific part ----
mkdir -p /nfs/scratch/hashmi/$SLURM_JOBID
cd /nfs/scratch/hashmi/$SLURM_JOBID