Description

SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.

More information

- Homepage: http://departments.icmab.es/leem/siesta

Available Versions of Siesta

This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.

Usage Hints for Siesta

If you need support in using this software or example job scripts please click pc2-support@uni-paderborn.de.

A generic job script for Siesta on Noctua 1/2 is:

#!/bin/bash
#SBATCH -t 2:00:00
#SBATCH --exclusive
#SBATCH --ntasks-per-node=[Number of MPI-Ranks per node]
#SBATCH --cpus-per-task=[Number of OpenMP threads per node]
#SBATCH -N [Number of ndoes]

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export OMP_PLACES=cores
export OMP_PROC_BIND=true

module reset
module load phys/Siesta/5.2.2-foss-2023b-mpiomp
srun siesta < input.fdf > out.log

Please Note:

• The product of [Number of MPI-Ranks per node] and [Number of OpenMP threads per node] should not exceed 40 on Noctua 1 and 128 on Noctua 2. If you use less than these maximal values, please remove #SBATCH --exclusive

• Important options that affect the performance are (see also https://docs.siesta-project.org/projects/siesta/en/stable/)

  • SolutionMethod

  • Diag.ParallelOverK

  • Diag.Algorithm

  • NumberOfEigenStates

• These options strongly depend on your physical/chemical system and type of calculation. Please don't hesitate to ask the scientific support of PC2 via pc2-support@uni-paderborn.de for help with good choices for your case.