Mod:Hunt Research Group/orca6 hpc

how to submit an orca job

• ORCA 6.0 is installed on Raapoi and can be used with a slurm submission script.
• below is a sample script
• you will need to alter this to suit your needs

#!/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

# Copy the files from your directory to scratch. Replace the path with your own path
cp /nfs/home/hashmimu/calculations/orca_calcs/molecule/*.* .

# Load ORCA and necessary modules
module load GCC/13.2.0
module load OpenMPI/4.1.6
module load ORCA/6.0.0-avx2
export OMPI_MCA_btl='^uct,ofi'
export OMPI_MCA_pml='ucx'
export OMPI_MCA_mtl='^ofi'

# Below command is the run the job. It is necessary to call ORCA with full path.
/home/software/EasyBuild/software/ORCA/6.0.0-gompi-2023b-avx2/bin/orca CH3I_opt.inp > CH3I_opt.out

# Calculate the files back from scratch to your directory
rm -f *.tmp*
cp -f molecule-td.* /nfs/home/hashmimu/calculations/orca_calcs/molecule
cp -f *.plt /nfs/home/hashmimu/calculations/orca_calcs/molecule  # Added this line for copying generated plt files
cp -f *.cub /nfs/home/hashmimu/calculations/orca_calcs/molecule  # Added this line for copying generated cub files
cp -f *.xyz /nfs/home/hashmimu/calculations/orca_calcs/molecule  # Added this line for copying generated xyz files
#---- end ORCA6 specific part ----

#Delete the files from scratch
rm -rf /nfs/scratch/hashmimu/$SLURM_JOBID

Below is the input file CH3I_opt.inp that is used in above script.

%MaxCore 1000
%pal nprocs 16 end
# Optimization of CH3I
!B3LYP NoAutoStart TightSCF RIJCOSX def2-SVP def2/J def2-SVP/C 
%basis
NewECP I "def2-ECP" end # Define ECP for Iodine atom
end

* xyz 0 1
 C                  0.00000000    0.00000000   -1.79947500
 H                  0.00000000    1.03191700   -2.12804700
 H                 -0.89366600   -0.51595800   -2.12804700
 H                  0.89366600   -0.51595800   -2.12804700
 I                  0.00000000    0.00000000    0.32417000
*