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ICHEC Software

Information about software packages installed on the ICHEC systems.


Versions Installed

Fionn: 4.1.1 / 4.1.2 / 6.0


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.


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



Job Submission Example

#PBS -l nodes=1:ppn=24
#PBS -l walltime=05:00:00
#PBS -N OctopusJobName
#PBS -A MyProjectName

module load molmodel octopus/intel/4.1.1


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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