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 aimswill show various versions available.- Search the Triton issue tracker for some more debugging about this.
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