FHI-aims

FHI-aims  (Fritz Haber Institute ab initio molecular simulations package) is an electronic structure theory code package for computational molecular and materials science. FHI-aims density functional theory and many-body perturbation calculations at all-electron, full-potential level.

FHI-aims is licensed software with voluntary payment for an academic license. While the license grants access to the FHI-aims source code each holder of a license can use pre-built binaries available on Triton. To this end, contact Ville Havu at the PHYS department after obtaining the license.

On Triton the most recent version of FHI-aims is available via the module aims/240507 that is compiled using OpenMPI. The binaries are available in /appl/manual_installations/software/aims/<version> as aims.<version>.scalapack.mpi.x where <version> indicates the version stamp. The module will also add the executable to your PATH.

Notes:

• module spider aims will show various versions available.

• Search the Triton issue tracker for some more debugging about this.

Running FHI-aims on Triton

To run FHI-aims on Triton a following example batch script can be used:

#!/bin/bash -l
#SBATCH --time=01:00:00
#SBATCH --constraint=avx     # FHI-aims build requires at least AVX instrution set
#SBATCH  --mem-per-cpu=2000M
#SBATCH --nodes=1
#SBATCH --ntasks=24

ulimit -s unlimited
export OMP_NUM_THREADS=1
module purge
module load aims/240507
srun aims.240507.scalapack.mpi.x