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 FHI-aims/latest-iomkl-triton-2017a. It is compiled using the Intel compiler suite and the MKL library in the toolchain iomkl/triton-2017a. The MPI environment is OpenMPI from the toolchain iompi/triton-2017a. The binaries are available in /share/apps/easybuild/software/FHI-aims/iomkl-2017a/bin as aims.YYMMDD.scalapack.mpi.x where YYMMDD indicates the version stamp.

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=2000
#SBATCH -N 1
#SBATCH -n 24

export OMP_NUM_THREADS=1
module load FHI-aims/latest-iomkl-triton-2017a
srun aims.YYMMDD.scalapack.mpi.x