Siestimator beta logo

Fabiano Corsetti, April 2014
f.corsetti {at}

This web app provides a quick estimate of the walltime needed to run SIESTA on a modern HPC system. To use it, simply fill in the details of your simulation in the boxes below, select the architecture which is most similar to the one you are planning to run on, and click the Submit button to see the results.

A few important things to note:

For more information on how these estimates are obtained, see:

F. Corsetti, Performance analysis of electronic structure codes on HPC systems: A case study of SIESTA, PLOS ONE 9, e95390 (2014). DOI: 10.1371/journal.pone.0095390 [LINK]

Please cite this paper if you have used the app for your research!

Number of atoms/molecules:
Number of orbitals per atom/molecule:
Number of MD steps:
Number of SCF iterations per MD step: