Siesta Installations on Tetralith & Sigma

"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."

Available modules

Note that the previous Siesta installations on CentOS 7 are automatically run in a container on present Rocky Linux 9.

Siesta/5.0.0-b1-hpc1-intel-2023a-eb
Siesta/4.1.5-nsc1-intel-2018a-eb-compat-el7
Siesta/4.1-b4-nsc2-intel-2018a-eb-compat-el7
Siesta/4.1-b4-nsc1-intel-2018a-eb-compat-el7   
Siesta/4.1-b3-nsc1-intel-2018a-eb-compat-el7
Siesta/4.0.1-nsc1-intel-2018a-eb-compat-el7

How to run

Load the siesta module corresponding to the version you want to use, e.g.

module load Siesta/5.0.0-b1-hpc1-intel-2023a-eb

Then launch the desired binary using "mpprun", e.g.

mpprun siesta

Example of Job script

#!/bin/bash
#SBATCH -n 32
#SBATCH -t 8:00:00
#SBATCH -J jobname
#SBATCH -A naiss-xxx-yyy

module load Siesta/5.0.0-b1-hpc1-intel-2023a-eb
mpprun siesta < input.fdf > result.out