FHI-aims

Description

FHI-aims (Fritz Haber Institute ab initio materials simulations) is a software package for computational molecular and materials science written in Fortran. It uses density functional theory and many-body perturbation theory to simulate chemical and physical properties of atoms, molecules, nanostructures, solids, and surfaces

More information

- Homepage: https://fhi-aims.org/

Available Versions of FHI-aims

Version	Module	Available on
221103-builder-for-intel-2022a	chem/FHI-aims/221103-builder-for-intel-2022a	Noctua 2
221103-builder-for-intel-2021b	chem/FHI-aims/221103-builder-for-intel-2021b	Noctua 1
221103-builder-for-foss-2022b	chem/FHI-aims/221103-builder-for-foss-2022b	Noctua 2
221007-builder-for-intel-2021b	chem/FHI-aims/221007-builder-for-intel-2021b	Noctua 1
210716-builder-for-intel-2022a	chem/FHI-aims/210716-builder-for-intel-2022a	Noctua 2
210716-builder-for-intel-2021b	chem/FHI-aims/210716-builder-for-intel-2021b	Noctua 1
200112-builder-for-intel-2022a	chem/FHI-aims/200112-builder-for-intel-2022a	Noctua 2
200112-builder-for-intel-2021b	chem/FHI-aims/200112-builder-for-intel-2021b	Noctua 1

This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.

Usage Hints for FHI-aims

If you need support in using this software or example job scripts please click pc2-support@uni-paderborn.de.

Noctua 1 and Noctua 2

FHI-aims is not installed for all users of our systems because of the license. Instead, build scripts for FHI-aims are offered as module file to facilitate the compilation procedure. The following is a step-by-step guide for compiling FHI-aims.

Obtain an FHI-aims license and get the code.
Load the matching module above, e.g. module load chem/FHI-aims/231208-builder-for-intel-2023b, where 231208 is the version of FHI-aims and intel-2023b is the compiler toolchain.
Run the build script with the FHI-aims source code archive, e.g. build_FHI-aims.sh [path to FHI-aims archive].
This will load all dependencies and build FHI-aims in the current directory. In the end of the compilation procedure, two lines will be shown and they must be included in the job script for FHI-aims calculation, e.g.
module load chem/FHI-aims/221103-builder-for-intel-2022a
export PATH=$PATH:[path to the compiled FHI-aims]
Now you can use FHI-aims to run computation. Here is an example job script.
(please use the pure MPI-parallelized FHI-aims for good performance)

#!/usr/bin/env bash
#SBATCH --job-name=[job name]
#SBATCH --nodes=[number of nodes]
#SBATCH --time=[walltime]
#SBATCH --account=[your compute project at PC2]
#SBATCH --cpus-per-task=1

module load chem/FHI-aims/221103-builder-for-intel-2022a
export PATH=$PATH:[path to the compiled FHI-aims]
export OMP_NUM_THREADS=1

srun aims.x < /dev/null > ./test.out 2> test.err

If we can help you in any way, if you experience problems, or need to use other versions for which we don't have a build script available yet, please let us know via pc2-support@uni-paderborn.de.