SIESTA

Details on the SIESTA package. How to access, compile and run the program.

Useful Links

Licensing

SIESTA is licensed software that is free to academic users.

Access

The SIESTA binaries are available to all ARCHER users.

Running

To run SIESTA you need to add the correct module to your environment.

module add siesta

This will add the siesta executable to your $PATH.

Running SIESTA

An example SIESTA job submission script is shown below.

#!/bin/bash --login
#PBS -N siesta_job

# Select 128 nodes (maximum of 3072 cores)
#PBS -l select=128

#PBS -l walltime=0:20:0

# Change to your own budget code
#PBS -A budget  

# Move to directory that script was submitted from
export PBS_O_WORKDIR=$(readlink -f $PBS_O_WORKDIR)
cd $PBS_O_WORKDIR

module add siesta

# Change the name of the input file to match your own job
aprun -n 3072 siesta < my_input > my_output

Compiling