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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).

Using FHI-aims on ARCHER2

FHI-aims is only available to users who have a valid FHI-aims licence.

If you have a FHI-aims licence and wish to have access to FHI-aims on ARCHER2, please make a request via the SAFE, see:

Please have your license details to hand.

Running parallel FHI-aims jobs

The following script will run a FHI-aims job using 8 nodes (1024 cores). The script assumes that the input have the default names control.in and geometry.in.

#!/bin/bash

# Request 2 nodes with 128 MPI tasks per node for 20 minutes
#SBATCH --job-name=FHI-aims
#SBATCH --nodes=8
#SBATCH --tasks-per-node=128
#SBATCH --cpus-per-task=1
#SBATCH --time=00:20:00

# Replace [budget code] below with your project code (e.g. t01)
#SBATCH --account=[budget code]
#SBATCH --partition=standard
#SBATCH --qos=standard

# Load the FHI-aims module, avoid any unintentional OpenMP threading by
# setting OMP_NUM_THREADS, and launch the code.
module load fhiaims

export OMP_NUM_THREADS=1
srun --distribution=block:block --hint=nomultithread aims.mpi.x

Compiling FHI-aims

The latest instructions for building FHI-aims on ARCHER2 may be found in the GitHub repository of build instructions: