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