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
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
YYMMDD indicates the version
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 --nodes=1 #SBATCH --ntasks=24 export OMP_NUM_THREADS=1 module load FHI-aims/latest-intel-2020.0 srun aims.YYMMDD.scalapack.mpi.x