FHI-aims#
FHI-aims is an all-electron electronic structure code based on numeric atom-centered orbitals. It enables first-principles simulations with very high numerical accuracy for production calculations, with excellent scalability up to very large system sizes (thousands of atoms) and up to very large, massively parallel supercomputers (ten thousand CPU cores).
Availability / Target HPC systems#
NHR@FAU got the right to install and maintain FHI-aims centrally. However, before granting users access to the installation, every single user has to be approved individually. Your usage of FHI-aims is bound to your group's FHI-aims license agreement.
Please fill out the following form: Request access to central FHI-aims installation
Access to the FHI-aims directory / module will only be granted upon a positive verification of your membership in your group's license. Your request therefore will be forwarded to aims-coordinators@ms1p.org for approval. As granting access is a multi-step process involving different parties, it may take some time.
You also need to be registered as a user with FHI-aims: https://fhi-aims.org/get-the-code-menu/aimsclub-registration
Sample job scripts#
Parallel job on Fritz#
#!/bin/bash -l
#
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=72
#SBATCH --time=2:00:00
#SBATCH --export=NONE
# do not export environment variables
unset SLURM_EXPORT_ENV
module load fhi-aims/260331_1
srun aims.260331_1.scalapack.mpi.x >output