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."

Name of the binary

The binary is called "siesta".

Available modules

Siesta/4.0.1-nsc1-intel-2018a-eb
Siesta/4.1-b3-nsc1-intel-2018a-eb

How to run

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

module load Siesta/4.0.1-nsc1-intel-2018a-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 SNIC-xxx-yyy

module load Siesta/4.0.1-nsc1-intel-2018a-eb
mpprun siesta < input.fdf > result.out

User Area

User support

Guides, documentation and FAQ.

Getting access

Applying for projects and login accounts.

System status

Everything OK!

No reported problems

Self-service

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