SIESTA

Description

SIESTA 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.

User instructions

SIESTA is installed as a module and can be added to the environment using

$ module load siesta/4.1b3

Documentation is available at the SIESTA website.

Source

https://launchpad.net/siesta

License

GNU General Public License (v3).

Admin notes

module load intel-suite mkl openmpi
cd Obj
cp DOCUMENTED-TEMPLATE.make arch.make
# Modify arch.make as outlined below
sh ../Src/obj_setup.sh
make &> make.log &
cd ../Util/COOP
make
$ make

The arch.make was modified as follows in this process:

SIESTA_ARCH = cmth-intel2015-openmpi-1.10
CC = icc
FC_SERIAL = ifort
BLAS_LIBS =
LAPACK_LIBS = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
MPI_INTERFACE = libmpi_f90.a
MPI_INCLUDE = .
FPPFLAGS += -DMPI

The executables can then be copied to the appropriate location in the modules heirarchy.