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 -p agustina_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
FHI-aims.260331
#!/bin/bash
#SBATCH --job-name=FHI-aims
#SBATCH -N 4
#SBATCH --ntasks-per-node=64
#SBATCH --cpus-per-task=1
#SBATCH --mem-per-cpu=3900MB
#SBATCH -p agustina_thin
module purge
module load gnu12
module load openmpi4/4.1.4
module load hwloc/2.7.0
module load fhi-aims/260331
export OMP_PROC_BIND=true
export OMP_PLACES=cores
ulimit -s unlimited
echo "Executing ${FHIAIMS_BINARY}"
mpirun --mca btl_tcp_if_include ib0 \
--mca orte_forward_job_control 1 \
$FHIAIMS_BINARY
Submit with :
sbatch --account=your_project_ID testFHI.sh
More info :