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Version

Module

Available on

240920-builder-for-intel-2023b

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

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

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

  2. Load the matching module above, e.g. module load chem/FHI-aims/231208240920-builder-for-intel-2023b, where 231208 240920 is the version of FHI-aims and intel-2023b 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/221103240920-builder-for-intel-2022a2023b

    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)

Code Block
#!/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/221103240920-builder-for-intel-2022a2023b
export PATH=$PATH:[path to the compiled FHI-aims]
export OMP_NUM_THREADS=1

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

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