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.
The installations at NSC are the MPI parallel version and are generally maintained by Johan Raber (firstname.lastname@example.org). We make no claims as to the suitability of the binary installed for any particular purpose or the correctness of the results it produces. The binary is provided as is.
Load the Octopus module corresponding to the version you want to use. For instance
module load octopus/3.2.0
Then run the launcher script in a directory containing the requisite “inp” file:
A minimum batch script for running Octopus looks like this:
#!/bin/bash #SBATCH -N 4 #SBATCH -t 4:00:00 #SBATCH -J jobname #SBATCH --exclusive #SBATCH -A SNIC-xxx-yyy module load octopus/3.2.0 octopus.run > out # This example assumes you submit this script # from your working directory containing the "inp" file
(Note that you should edit the jobname, account number, number of nodes and requested walltime before submitting.)
Running your Octopus calculation in this manner will make use of all CPU cores accessible within your job. In the above example running on Triolith, 64 CPU cores (4 * 16) would be used.