Description

Octopus is an ab initio program that describes electrons quantum-mechanically within density-functional theory (DFT) and in its time-dependent form (TDDFT) for problems with a time evolution. Nuclei are described classically as point particles. Electron-nucleus interaction is described within the pseudopotential approximation.

Octopus is free software, released under the GPL license.

More information about the program and its usage can be found on https://www.octopus-code.org/

Modules

Octopus is currently available only on Lise. The standard pseudopotentials deployed with Octopus are located in $OCTOPUS_ROOT/share/octopus/pseudopotentials/PSF/. If you wish to use a different set, please refer to the manual.

The most recent compiled version is 12.1, and it has been built using with the intel-oneapi compiler (v. 2021.2) and linked to Intel MKL (including FFTW).

The octopus module depends on intel/2021.1 and impi/2021.7.1.

Example Jobscripts

Assuming that your input file inp is located within the directory where you are submitting the jobscript, and that the output is written to out, one example of jobscript is given below

#!/bin/bash 
#SBATCH --time 12:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=4
#SBATCH --time=06:00:00
#SBATCH --job-name=octopus 

module load intel/2021.2 impi/2021.7.1 octopus/12.1

export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
export SLURM_CPU_BIND=none

mpirun octopus

Please, check carefully for your use cases the best parallelization strategies in terms of e. g. the number of MPI processes and OpenMP threads. Note that the variables ParStates, ParDomains and ParKPoints defined in the input file also impact the parallelization performance.