Manual installation on Ubuntu

Here you find information about the Ubuntu distribution.

Install ASE and the required packages, listed below, then download GPAW trunk or stable and modify .bashrc as detailed here: Installation. The following instructions are for Ubuntu 8.10 or newer. Instructions for older versions can be found further down the page.

Warning the versions of ScaLAPACK distributed by Ubuntu are old and known to cause problems in GPAW. See https://trac.fysik.dtu.dk/projects/gpaw/ticket/230 - use ScaLAPACK at your own risk!

Required packages:

  • python-dev
  • python-numpy
  • libopenblas-dev
  • liblapack-dev
  • libxc-dev

For Ubuntu/Debian versions where libxc is not available install libxc manually, or download the Ubuntu Trusty (14.04) deb packages and install with dpkg, e.g. for amd64:

wget http://launchpadlibrarian.net/161692443/libxc-dev_2.0.2-1ubuntu1_amd64.deb
wget http://launchpadlibrarian.net/161692442/libxc1_2.0.2-1ubuntu1_amd64.deb
sudo dpkg -i libxc*_amd64.deb

Recommended:

  • python-scientific
  • python-matplotlib

Building documentation (XXX check whether this is precisely enough):

  • python-sphinx
  • texlive-latex-base
  • texlive-latex-extra
  • dvipng
  • povray

To run parallel calculations, choose one of the three sections below.

Parallelization with OpenMPI

Install the packages

  • openmpi-bin
  • libopenmpi-dev

This will provide all parallel functionality except that of BLACS/ScaLAPACK, which is normally not needed.

Parallelization with OpenMPI and BLACS/ScaLAPACK

This is recommended for Ubuntu 9.10. Install the package

  • libscalapack-mpi-dev

Then build GPAW with the customize-file customize-ubuntu-sl-blacs-openmpi.py:

scalapack = True

libraries = ['scalapack-openmpi',
             'blacsCinit-openmpi',
             'blacsF77init-openmpi',
             'blacs-openmpi',
             'xc',
             'blas',
             'lapack']

define_macros += [('GPAW_NO_UNDERSCORE_CBLACS', '1')]
define_macros += [('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')]

Parallelization with MPI-LAM and BLACS/ScaLAPACK

For Ubuntu 9.04 and possibly some older versions, there are no BLACS/ScaLAPACK packages for use with OpenMPI. In this case it is recommended to use MPI-LAM. Install the packages

  • lam-runtime
  • scalapack1-lam
  • scalapack-lam-dev
  • blacs1gf-lam
  • blacsgf-lam-dev

Then build GPAW with the customize-file customize-ubuntu-sl-blacs-lam.py:

scalapack = True

libraries = ['scalapack-lam',
             'blacsCinit-lam',
             'blacsF77init-lam',
             'blacs-lam',
             'lapack']

define_macros += [('GPAW_NO_UNDERSCORE_CBLACS', '1')]
define_macros += [('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')]

Ubuntu 8.04 or earlier

Install these packages:

  • python-dev
  • lapack3
  • lapack3-dev
  • refblas3
  • refblas3-dev
  • build-essential
  • python-numpy
  • python-numpy-ext

Recommended:

  • atlas3-base
  • atlas3-base-dev
  • atlas3-headers
  • python-scientific

GPAW will use atlas3 if available, which should increase performance. Python-scientific is not strictly necessary, but some tests require it. Some packages in build-essential are likewise not necessary. Note that this will only be a serial GPAW installation.