Skip to main content

Octopus

Octopus is a scientific program designed for ab initio virtual experiments, aiming to cover an increasing range of system types. During time-dependent simulations, electrons are described quantum mechanically using the time-dependent form of density functional theory (TDDFT). Nuclei are described classically as point particles. Electron-nucleus interactions are described within the pseudopotential approximation.

1. Script Template​

submit.sh
#!/bin/bash
#SBATCH --nodes=1                   # Number of nodes
#SBATCH --ntasks-per-node=56        # Number of cores per node
#SBATCH --ntasks=56                 # Total number of cores
#SBATCH --partition=g1_share        # Queue partition; must specify the correct partition
#SBATCH --job-name=hello             # Job name
#SBATCH --output=hello.%j.out        # Standard output log (%j is the jobId)
#SBATCH --error=vasp.%j.err         # Error log output (%j parameter value is jobId)

##############################################
#          Software Envrironment             #
##############################################
unset I_MPI_PMI_LIBRARY                        # Unset default MPI library, use Intel's built-in
export I_MPI_JOB_RESPECT_PROCESS_PLACEMENT=0   # Parameter modification required for Intel multi-node jobs
module load intel/2022 intelmpi/2022           # Load Intel environment

##############################################
#               Run job                      #
##############################################
export OMP_NUM_THREADS=1

mpirun octopus_mpi