SIESTA¶
SIESTA is an original method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
Usage¶
SIESTA Module¶
SIESTA has to be loaded using Lmod prior to running it.
$ module load SIESTA
Once the module has been loaded you will need to set some enviroment variables:
You can also list all available versions using Lmod's spider command:
$ module spider SIESTA
----------------------------------------------------------------
SIESTA:
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Versions:
SIESTA/psml-R1-foss-2018b
SIESTA/3.2-foss-2018b
SIESTA/3.2-intel-2017a
SIESTA/4.1-b3-PEXSI-0.9.2-foss-2017b
SIESTA/4.1-b3-PEXSI-0.9.2-intel-2017a
SIESTA/4.1-b3-foss-2017b
SIESTA/4.1-b3-intel-2017a
SIESTA/4.1-b3-intel-2018a
SIESTA/4.1-b3-NCDF4-intel-2017a
SIESTA/4.1-b4-foss-2018b
SIESTA/4.1-b4-intel-2018b
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For detailed information about a specific "SIESTA" module
(including how to load the modules) use the module's full name.
For example:
$ module spider SIESTA/psml-R1-foss-2018b
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Loading the module for SIESTA will also give you access to transiesta binary and some utilities such as tbtrans, denchar, phtrans, etc.
Software version¶
Here you can check the available versions for SIESTA in the different clusters
Siesta/4.1.5-intel-2020a
Siesta/4.1-264-intel-2022a
Siesta/4.1.5-intel-2022a
How to run SIESTA¶
How to run through SLURM¶
Submission scripts should contain the following lines to run SIESTA:
Batch script for a parallel execution of SIESTA
#!/bin/bash
#SBATCH --qos=regular
#SBATCH --job-name=SIESTA_JOB
#SBATCH --cpus-per-task=1
#SBATCH --mem=20gb
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=12
#SBATCH --output=%x-%j.out
#SBATCH --error=%x-%j.err
#SBATCH --mail-user=your@email.org
module load SIESTA/4.1-b4-intel-2018b
srun siesta < input.fdf