Siesta 

Owned by Axel Keller
Last updated: Jun 11, 2024
1 min read

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

Version

Module

Available on

Version

Module

Available on

5.0.0-foss-2023b-mpiomp

phys/Siesta/5.0.0-foss-2023b-mpiomp

Noctua 2

5.0.0-foss-2023b-mpi

phys/Siesta/5.0.0-foss-2023b-mpi

Noctua 2

5.0.0-c0a77638-foss-2023b-mpiomp

phys/Siesta/5.0.0-c0a77638-foss-2023b-mpiomp

Noctua 2

5.0.0-c0a77638-foss-2023b-mpi

phys/Siesta/5.0.0-c0a77638-foss-2023b-mpi

Noctua 2

5.0.0-beta1-foss-2023b-mpiomp

phys/Siesta/5.0.0-beta1-foss-2023b-mpiomp

Noctua 2

5.0.0-beta1-foss-2023b-mpi

phys/Siesta/5.0.0-beta1-foss-2023b-mpi

Noctua 2

4.1.5-foss-2022a-omp

phys/Siesta/4.1.5-foss-2022a-omp

Noctua 2

4.1.5-foss-2022a

phys/Siesta/4.1.5-foss-2022a

Noctua 1

4.1.5-foss-2021b

phys/Siesta/4.1.5-foss-2021b

Noctua 2

4.1.5-foss-2020a

phys/Siesta/4.1.5-foss-2020a

Noctua 1

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/4.1.5-foss-2022a 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 amximal values, please remove #SBATCH --exclusive

  • Important options that affect the performance are (see also https://siesta-project.org/SIESTA_MATERIAL/Docs/Manuals/siesta-4.1.5.pdf)

    • 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.