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“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.”
Note that the previous Siesta installations on CentOS 7 are automatically run in a container on present Rocky Linux 9.
Siesta/5.0.0-hpc1-intel-2023a-eb
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
Load the siesta module corresponding to the version you want to use, e.g.
module load Siesta/5.0.0-hpc1-intel-2023a-eb
Then launch the desired binary using “mpprun”, e.g.
mpprun siesta
#!/bin/bash
#SBATCH -n 32
#SBATCH -t 8:00:00
#SBATCH -J jobname
#SBATCH -A naiss-xxx-yyy
module load Siesta/5.0.0-hpc1-intel-2023a-eb
mpprun siesta < input.fdf > result.out
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National Supercomputer Centre
Linköping University
581 83 LINKÖPING
SWEDEN
Org.nr: 202100-3096
VAT.nr: SE202100309601
