FHI-aims

Warning: page not updated for current Triton

This page hasn’t been updated since Triton was completely upgraded in May 2024. The software might not be installed and the old information below might not work anymore (or might need adapting). If you need this software, open an issue and tell us so we can reinstall/update it.

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 modules FHI-aims/latest-intel-2020.0 that is compiled using the Intel Parallel Studio and FHI-aims/latest-OpenMPI-intel-2020.0-scalapack that is compiled without any Intel parallel libraries since in rare cases they can result in spurious segfaults. The binaries are available in /share/apps/easybuild/software/FHI-aims/<module name>/bin as aims.YYMMDD.scalapack.mpi.x where YYMMDD indicates the version stamp.

Notes:

  • module spider fhi will show various versions available.

  • The clean Intel version is fastest, but the OpenMPI module is more stable (info as of 2021-07).

  • FHI-aims is compiled without any Intel parallel libraries since in rare cases, like really big systems, they can result in spurious segfaults.

  • 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 load FHI-aims/latest-intel-2020.0
srun aims.YYMMDD.scalapack.mpi.x