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. There are comments in the script that need to be considered while making your own script.

#!/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.
nice /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
*