|Deletions are marked like this.||Additions are marked like this.|
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|FFTW (Fast Fourie Transform library)
Download version 1.2.5 `here <http://www.fftw.org/fftw-2.1.5.tar.gz>`_
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|For dacapo to run together with ASE_ you need a dacapo.run scripot in you path, that will
start the correct dacapo executable. This `dacapo.run`_ script assumes you are running OpenMPI
|For dacapo to run together with ASE_ you need a `dacapo.run` script in your path, that will
start the correct dacapo executable. This `OpenMPI dacapo.run`_ script assumes you are running OpenMPI
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|.. _dacapo.run: http://www.camp.dtu.dk/campos/download/dacapo_openmpi.run||.. _OpenMPI dacapo.run: http://www.camp.dtu.dk/campos/download/dacapo_openmpi.run
Copy this script to `/usr/local/bin/dacapo.run`.
Download and Installation
- 1 Requirements
- 2 Installation
- 3 CVS access
- 4 Running Dacapo in parallel
- 5 Notes for installation on specific computers
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.
This section describes how the fortran program and pseudopotential are installed. Current version of the fortran program is 2.7.7.
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.
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.
The page dacapo binaries list dacapo binaries for different platforms.
- cd src gmake <arch> [MP=mpi]
here <arch> is one of:
Sun sparcstation 10/20)
RS/6000 power3 node
RS/6000 wide power2 node
RS/6000 thin/thin2 power2 node
Silicon Graphics n32 ABI
Portland Group pgf90 compiler on linux
Intel ifc Fortran compiler version >=6.0 on Linux
More details will follow here shortly.
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/
Get the latest version of the dacapo python interface.
- From tar file
- cvs checkout dacapo/Python
for case 1 unpack the tar file and:
[home] $ cd Dacapo
(for case 2 cd dacapo/Python)
and install with the standard setup.py script (if you have root permission):
[Python] $ python setup.py install
If you do not have root permission use:
[Python] $ python setup.py install --prefix=/some/where/in/your/path
In this latter case you must set your PYTHONPATH environment variable, as directed by the setup.py script.
- Alternative to step 3 simply set the PYTHONPATH environment variable to your cvs directory.
You can access the code from CVS. See the Campos CVS Page.
After the CVS login, get the dacapo fortran source using:
cvs -d :pserver:USERID@cvs.fysik.dtu.dk:/home/camp/CVSROOT checkout dacapo/src
Get the pseudopotentials using:
cvs -d :pserver:USERID@cvs.fysik.dtu.dk:/home/camp/CVSROOT checkout dacapo/psp
Get the Python interface using:
cvs -d :pserver:USERID@cvs.fysik.dtu.dk:/home/camp/CVSROOT checkout dacapo/Python
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 dacapo.run, which should be executable and in your path. dacapo.run 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:
This build assumes you have the Pathscale Fortran compiler, the OpenMPI message passing library and the ACML library installed. Below follows details on how to build the NetCDF and FFTW libraries needed by dacapo.
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 make
and then install in /usr running as root:
See also niflheim note on netcdf.
Download version 1.2.5 here 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 make
and then as root:
This will install FFTW in /usr/local.
Unpack the dacapo tar-file:
tar -xzf dacapo-2.7.7.tar.gz cd dacapo-2.7.7/src
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
Now copy the compiled executables to somewhere on your path, eg.
cp pathscale_serial/dacapo.run /usr/local/bin/dacapo_<version>.run cp pathscale_mpi/dacapo.run /usr/local/bin/dacapo_<version>_mpi.run