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Information

Purpose: electronic Structure Calculations
Latest version: 4.1.0
License: Mixed - Free for academics; forbidden for commercial.
Website: https://orcaforum.kofo.mpg.de/app.php/portal_ext-link

ORCA is a program that implements HF, DFT, semi-empirical, and high level ab initio (CI and CC) methods with gaussian basis sets for electronic structure calculations.

ORCA implements a variety of standard quantum chemistry methods, but is especially tailored at geometry optimisation and prediction of spectroscopic parameters in open-shell molecular systems. It can be coupled to Gromacs for QM/MM calculations.



SLURM Submit script example

For more information use the Job Script Generator.

orca_example.slm
#!/bin/bash
#SBATCH -J orca_example
#SBATCH -e orca_example.err
#SBATCH -o orca_example.out
#SBATCH -p std
#SBATCH --nodes=1
#SBATCH --ntasks=4
#SBATCH --mem-per-cpu=3998

module load apps/orca/4.1.0
 
cd $SCRATCH
cp -r $SLURM_SUBMIT_DIR/*.inp $SCRATCH
$(which orca) orca_example.inp > orca_example.out
cp ./orca_example.out $SLURM_SUBMIT_DIR


Sbatch options:

  • -J: Specify a name for the job allocation. The default is the name of the batch script.
  • -e: Specify a name for the error output file.
  • -o: Specify a name for the output file.
  • -p: Specify the name of the partition (queue) where the job will be submited. The default is std.
  • --nodes: Number of nodes requested for allocation.
  • --ntasks: Number of MPI processes requested for allocation.

    • For parallel calculations, the number of processes must be explicitly indicated in orca_example.inp file using:

      %pal nprocs 4 end
  • --mem-per-cpu: Memory allocated per core.

    • ORCA uses 3000MB per core by default. This value can be changed in orca_example.inp using the directive:

      %maxcore 3000 end

      It is recommended to use ~75% of the requested memory to SLURM.



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