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 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