Difference between revisions of "Mod:Hunt Research Group/orca6 hpc"
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| − | *ORCA 6.0 is installed on Raapoi and can be used with a slurm submission script. | + | ==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 | ||
<pre> | <pre> | ||
#!/bin/bash | #!/bin/bash | ||
Revision as of 19:03, 26 December 2024
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 *
