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).
Usage
Example script : testFHI.sh
#!/bin/bash
# Request 2 nodes with 128 MPI tasks per node for 20 minutes
#SBATCH --job-name=FHI-aims
#SBATCH --nodes=3
#SBATCH --ntasks-per-node=2
#SBATCH --cpus-per-task=1
#SBATCH --mem-per-cpu=64GB
#SBATCH --partition=thin
ulimit -s unlimited
module purge
module load gnu12/12.2.0
module load openmpi4/4.1.4
module load hwloc/2.7.0
module load fhi-aims/240507
mpirun aims.240507.scalapack.mpi.x
In addition to the script for launching the task, it is necessary to provide the input data in the files control.in and geometry.in
Submit with :
sbatch --account=your_project_ID testFHI.sh
More info :