Siesta


To use Siesta

Find bindary siesta in /usr/local/pkg/siesta/Src
It is good for both serial and parallel jobs.
An example script can be found at /usr/local/pkg/siesta/script .


To compile Siesta

Install serial binary

export FC=ifort or g95 (current version of gfortran on Seawulf doesn't work)
go to siesta/Src
./configure
make

Install parallel binary

You can find the configure files in the following folder. ("~" stands for /nfs/user01/xshen/ )
compile blas
compile lapack
    ~/ilapack
compile blacs
    ~/iblacs
compile scalapack
    ~/iscalapack
compile siesta
    ~/siesta-install