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FHI-aims 

FHI-aims 

Owned by Axel Keller
Last updated: yesterday at 6:31 am
2 min read

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

Version

Module

Available on

250320-builder-for-intel-2024a

chem/FHI-aims/250320-builder-for-intel-2024a

Noctua 2

250320-builder-for-foss-2024a

chem/FHI-aims/250320-builder-for-foss-2024a

Noctua 2

240920-builder-for-intel-2024a

chem/FHI-aims/240920-builder-for-intel-2024a

Noctua 2

240920-builder-for-foss-2023b

chem/FHI-aims/240920-builder-for-foss-2023b

Noctua 1, Noctua 2

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.

Using FHI-aims on PC2 HPC Systems: License Conditions

Due to licensing reasons, we are not allowed to install an FHI-aims version for everyone to use on our clusters. As a workaround, we offer wrappers to build FHI-aims conveniently and guide below. All you need is your FHI-aims source code.

You can get an FHI-aims license for your work group from the nonprofit association Molecular Simulations from First Principles (MS1P) e.V. via https://fhi-aims.org/get-the-code-menu/get-the-code

Noctua 1 and Noctua 2

We provide build scripts for FHI-aims as module file to facilitate the compilation procedure. The following is a step-by-step guide for compiling FHI-aims.

  1. Obtain an FHI-aims license and get the code.

  2. Load the matching module above, e.g. module load chem/FHI-aims/250320-builder-for-foss-2024a, where 250320 is the version of FHI-aims and foss-2024a is the compiler toolchain.

  3. Run the build script with the FHI-aims source code archive, e.g. build_FHI-aims.sh [path to FHI-aims archive].

  4. 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/250320-builder-for-foss-2024a

    export PATH=$PATH:[path to the compiled FHI-aims]

  5. 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 reset module load chem/FHI-aims/250320-builder-for-foss-2024a export PATH=$PATH:[path to the compiled FHI-aims] 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.

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