Specific architectures

This page needs updating!

Here the general instructions for building Octopus are supplemented by instructions for some specific large supercomputers. Included also is how to configure the optional ETSF_IO library, and how you can run the testsuite in parallel.

Generic Ubuntu 10.10

Install the following packages:

 * Required: gfortran, gcc, make, automake, m4, libtool, libgsl0-dev, libblas-dev, liblapack-dev, libfftw3-dev
 * Optional: mpi-default-dev, libgd2-xpm-dev, libsparskit-dev, libnetcdf-dev, libtrilinos-dev

[Unfortunately you should not use libblacs-mpi-dev, libscalapack-mpi-dev packages because they can give incorrect results. To use BLACS and ScaLAPACK (optional) you must build them yourself.]

First download libxc, extract with tar xzf, enter the resulting directory, and execute:

 ./configure --prefix=`pwd` CC=gcc FC=gfortran FCCPP="/lib/cpp -ansi -freestanding" FCFLAGS="-O3 -ffree-line-length-none" CFLAGS=-O3
 make install
 make check

For octopus, download and extract, and execute the following (inserting the path where you put libxc):

 ./configure --prefix=`pwd` CC=gcc CXX=g++ FC=gfortran FCCPP="/lib/cpp -ansi -freestanding" FCFLAGS="-O3 -ffree-line-length-none" CFLAGS=-O3 --with-libxc-prefix=''LIBXC_PATH''
 make install

If you are using MPI, replace the compilers by CC=/usr/bin/mpicc CXX=/usr/bin/mpicxx FC=/usr/bin/mpif90 and add –enable-mpi.

To build ETSF_IO (optional), libnetcdf-dev is required.

 ./configure --prefix=`pwd` CC=gcc FC=gfortran FCFLAGS="-O3 -ffree-line-length-none" CFLAGS="-O3" --with-netcdf-ldflags="-lnetcdff"
 make install

Add –with-etsf-io-prefix="$DIR/etsf_io-1.0.4" to the Octopus configure line, where $DIR/etsf_io-1.0.4 is where you installed ETSF_IO.

(Aug 2018)

United States

Sequoia/Vulcan (IBM Blue Gene/Q)
Stampede
Edison
Cori
Lonestar
Lawrencium

Europe

Curie
Fermi/Juqueen
Jugene
MareNostrum II
MareNostrum III
Corvo
LaPalma
XBES
Magerit (CeSViMa)
MPCDF systems (draco, cobra, raven)