Download and Installation

2   Installation

The next section describes how the fortran program, pseudopotentials and python interface can be installed.

If you have a installation using the old CamposASE, it is enough just installing the new python interface, see dacapo python interface.

2.1   dacapo fortran program and pseudopotentials

This section describes how the fortran program and pseudopotential are installed. Current version of the fortran program is 2.7.7.

2.1.1   From RPM

A binary RPM (tested and builded using Pentium 4) can be used to install dacapo on a Pentium 4 system.

This will install pseudopotentials in /usr/share/dacapo/psp and binary executable in /usr/bin.

2.1.2   From Tarfile

A Dacapo tar file containing fortran source code and pseudopotentials can be used to install dacapo on a non rpm system.

Use gunzip Dacapo-2.7.7.tar.gz.   Dacapo binaries for different platforms

The page dacapo binaries list dacapo binaries for different platforms.   Compling the fortran source code
cd src gmake <arch> [MP=mpi]

here <arch> is one of:

  • sun_ss10

    Sun sparcstation 10/20)

  • ibm_power3

    RS/6000 power3 node

  • ibm_power2_wide

    RS/6000 wide power2 node

  • ibm_power2_thin

    RS/6000 thin/thin2 power2 node

  • sgi

    Silicon Graphics n32 ABI

  • alpha

    Digital Alpha

  • pglinux

    Portland Group pgf90 compiler on linux

  • intellinux

    Intel ifc Fortran compiler version >=6.0 on Linux

More details will follow here shortly.   Installing the pseudopotentials

The dacapo fortran program adds the enviroment variable DACAPOPATH to the pseudopotential filename (if the file is not found in the currebt working directiory). Copy all pseudopotentials to a directory and set the DACAPOPATH environment variable to this directory:

cp psp/*/*/*.pseudo /some/directory/
setenv DACAPOPATH /some/directory/

2.2   dacapo python interface

  1. Get the latest version of the dacapo python interface.

    1. From tar file
    2. cvs:
      cvs checkout dacapo/Python
  1. for case 1 unpack the tar file and:

    [home] $ cd Dacapo

    (for case 2 cd dacapo/Python)

  2. and install with the standard script (if you have root permission):

    [Python] $ python install

    If you do not have root permission use:

    [Python] $ python install  --prefix=/some/where/in/your/path

    In this latter case you must set your PYTHONPATH environment variable, as directed by the script.

  3. Alternative to step 3 simply set the PYTHONPATH environment variable to your cvs directory.

3   CVS access

You can access the code from CVS. See the Campos CVS Page.

After the CVS login, get the dacapo fortran source using:

cvs -d checkout dacapo/src

Get the pseudopotentials using:

cvs -d checkout dacapo/psp

Get the Python interface using:

cvs -d checkout dacapo/Python

4   Running Dacapo in parallel

Dacapo can run in parallel using the MPI parallel library. You need to compile a parallel executable:

gmake <arch> MP=mpi

For getting dacapo to work in parallel with ASE you need to make a script, which should be executable and in your path. is an example of such a script. This example use the LAM/MPI and the PBS batch system.

If you do not use a batch system you can replace the line:


with a explicit file containing the names of the nodes, one on each line:


5   Notes for installation on specific computers

5.1   Opteron (pathcscale compiler)

5.1.1   NetCDF (Network common Data Format)

Download the NetCDF sofware

Build netcdf like this:

tar -zxf netcdf-3.6.1.tar.gz
cd netcdf-3.6.1
./configure --prefix=/usr FC=pathf90 FCFLAGS=-byteswapio CC=pathcc CXX=pathCC

and then install in /usr running as root:

make install

See also niflheim note on netcdf.

5.1.2   FFTW

Build FFTW like this:

tar -zxf fftw-2.1.5.tar.gz
cd fftw-2.1.5
./configure F77=pathf90 CC=pathcc CFLAGS=-O3 FFLAGS=-O3

and then as root:

make install

This will install FFTW in /usr/local.

5.1.4   dacapo

This build assumes you have the Pathscale Fortran compiler and the ACML library installed, see niflheim notes on pathscale and on ACML. Set the environment variables:

    setenv ACML /opt/acml3.5.0/pathscale64
    setenv NETCDF /usr/local/lib
    setenv FFTW /usr/local/

now compile dacapo::

    gmake pathscale
    gmake pathscale MP=mpi