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
module spider fhiwill show various versions available.
The clean Intel version is fastest, but the OpenMPI module is more stable (info as of 2021-07).
FHI-aims is compiled without any Intel parallel libraries since in rare cases, like really big systems, they can result in spurious segfaults.
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 load FHI-aims/latest-intel-2020.0 srun aims.YYMMDD.scalapack.mpi.x