Information about software packages installed on the ICHEC systems.
Stokes: 3.2.0 / 4.0.0
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.
Both versions 3.2.0 and 4.0.0 are MPI enabled.
Octopus is available under the terms of the GNU General Public License.
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.
#PBS -l nodes=4:ppn=12
#PBS -l walltime=05:00:00
#PBS -N OctopusJobName
#PBS -A MyProjectName
module load octopus/4.0.0
mpiexec octopus_mpi > output.log
This job can be submitted using the command
where scriptname.pbs is the filename of the sample PBS script
Further information can be obtained from the Octopus Website here.