How to use ABINIT

Software	Version	Cluster
ABINIT	9.8.4	Dardel

To use this module do

ml PDC/22.06
ml abinit/9.8.4-cpeGNU-22.06

Below follows an example job script for ABINIT.

#!/bin/bash -l

# time allocation
#SBATCH -A <your-project-account>

# name of this job
#SBATCH -J abinit-job

# partition
#SBATCH --partition=main

# wall time for this job
#SBATCH -t 01:00:00

# number of nodes
#SBATCH --nodes=1

# number of MPI processes per node
#SBATCH --ntasks-per-node=128

ml PDC/22.06
ml abinit/9.8.4-cpeGNU-22.06

export ABI_PSPDIR=<pseudo potentials directory>

srun -n 128 abinit <input file>.abi > out.log

Assuming the script is named jobscriptabinit.sh, it can be submitted using:

sbatch jobscriptabinit.sh

Please consult the official ABINIT documentation for more details https://www.abinit.org/

Disclaimer

PDC takes no responsibility for the correctness of results produced with the binaries. Always evaluate the binaries against known results for the systems and properties you are investigating before using the binaries for production jobs.

How to build ABINIT