Siesta

Created Wednesday 24 August 2016

Overview

SIESTA is a code for Material Science simulations. Computes the ab initio calculations within DFT using localized basis set.


Source code

This code requieres a valid license for its use.
The source can be downloaded from:
http://departments.icmab.es/leem/siesta/


Building SIESTA in ALCF

SIESTA can be build in BG/Q computers.

Change your ~/.soft as follow
##################CUT HERE###############
+mpiwrapper-xl
@ibm-compilers-default
@default

PATH = /soft/buildtools/autotools/aug2013/bin:$PATH
##################CUT HERE end ###############


Change the content in Obj/arch.make for
http://web.alcf.anl.gov/~vama/siesta/arch.make.bgq


Backlinks: Software:Chemistry