Specific architectures

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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

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