What is SIESTA?
SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) 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.
Using SIESTA
Siesta in parallel mode is supported in our cluster systems. Users should use the following command to setup required environment variables:
| System | Siesta version | Command |
|---|---|---|
| HPC2015 | 3.2 | module load siesta/impi |
To execute the parallel version of siesta:
mpirun -np N siesta < input.fdf > output
where N is number of processors, input.fdf is the SIESTA input file and output is the name of the output file.
Sample programs and pbs script are available at /share1/siesta/sample/.
Additional Information
SIESTA Homepage: https://siesta-project.org/siesta
SIESTA Manual: https://siesta-project.org/SIESTA_MATERIAL/Docs/Manuals/manuals.html