SIESTA(Spanish Initiative for Electronic Simulations with Thnousands 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. SIESTA's efficiency stems from the use of strictly localized basis sets and from the implementation of linear-scaling algorithms which can be applied to suitable systems. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave and all-electron methods. It's open source (GPL license). They provide a preferred reference if you publish papers based on Siesta simulations.
Our most recent version of siesta is 4.0.1. To access it, try typing (or putting in your bsub job submission file) the line
You can copy (to your current directory) a tar ball with some siesta examples by
cp /usr/local/apps/samples/siesta.tar . tar xvf siesta.tar cd siesta/Examples
where the "tar xvf" unpacks the tar ball, "cd" changes directory. The subdirectories Fe and Si show some sample runs which can be performed by
bsub < bsiesta2016
where the file bsiesta2016 consists of
#!/bin/csh #BSUB -n 10 #BSUB -R "avx" #BSUB -R span[ptile=10] #BSUB -W 100 #BSUB -o out.%J #BSUB -e err.%J source /usr/local/apps/siesta/siesta4.csh mpirun siesta < Si.fdf
The job asks for ten cores (-n 10), on a single blade (-R span[ptile=10]) where it specifies blades with AVX instructions.
Last modified: June 19 2020 11:18:51.