ICHEC Software

Information about software packages installed on the ICHEC systems.

Octopus

Versions Installed

Stokes: 3.2.0 / 4.0.0

Stoney: N/A

Description

Octopus is a scientific program aimed at the ab initio virtual experimentation on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations in time. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation.

Both versions 3.2.0 and 4.0.0 are MPI enabled.

License

Octopus is available under the terms of the GNU General Public License.

Benchmarks

N/A.

Job Submission Example

As is the case with most jobs running on Stokes, Octopus jobs are to be submitted via PBS scripts. Below is an example of a script to submit a job "OctopusJobName" on 48 cores (4 nodes) on Stokes for a maximum walltime of 5 hours.

Note that unlike the tutorials on the website these versions only operate in parallel. Therefore the executable to be called is octopus_mpi and not octopus.

#!/bin/bash
#PBS -l nodes=4:ppn=12
#
#PBS -l walltime=05:00:00
#PBS -N OctopusJobName
#PBS -A MyProjectName

module purge
module load octopus/4.0.0

cd $PBS_O_WORKDIR

mpiexec octopus_mpi > output.log

This job can be submitted using the command

qsub scriptname.pbs

where scriptname.pbs is the filename of the sample PBS script

Additional Notes

Further information can be obtained from the Octopus Website here.

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