Dear SIESTA community, I would like to bring to your attention the release of the new Siestimator web app. It is designed for SIESTA users to obtain realistic timing estimates for parallel runs of their jobs on a variety of HPC systems.
The app can be accessed here: http://departments.icmab.es/leem/siesta/siestimator/ An open-access paper has also recently been published, explaining how the estimates are calculated, and discussing general issues of parallel scaling for SIESTA and other DFT codes. Among other things, the results show SIESTA to be quite capable of taking advantage of many thousands of cores, with a level of parallel efficiency comparable to that of several popular plane-wave codes. The paper is available here: http://dx.doi.org/10.1371/journal.pone.0095390 I hope some of you will find the app useful for planning large-scale SIESTA projects. I welcome any comments and questions you might have. Kind regards, Fabiano Corsetti CIC nanoGUNE
