Logo of Science Foundation Ireland  Logo of the Higher Education Authority, Ireland7 CapacitiesGPGPU Research Projects
Ireland's High-Performance Computing Centre | ICHEC
Home | News | Infrastructure | Outreach | Services | Research | Support | Education & Training | Consultancy | About Us | Login

ICHEC Software

Information about software packages installed on the ICHEC systems.

Octopus

Versions Installed

Fionn: 4.1.1

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.

License

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

Benchmarks

N/A.

Job Submission Example

#!/bin/bash
#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

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.

Return to the software index