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| .. _src: http://www.camp.dtu.dk/campos/download/Dacapo-python-0.6-1.src.rpm .. _noarch: http://www.camp.dtu.dk/campos/download/Dacapo-python-0.6-1.noarch.rpm .. _file: http://www.camp.dtu.dk/campos/download/Dacapo-0.8.tar.gz |
.. _file: http://www.camp.dtu.dk/campos/download/Dacapo-0.9.tar.gz |
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| -------------------------- 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 `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:: MACHINEFILE=$PBS_NODEFILE with a explicit file containing the names of the nodes, one on each line:: MACHINEFILE=/your/machine/file .. _dacapo.run: http://www.camp.dtu.dk/campos/download/dacapo.run .. _LAM/MPI: http://www.lam-mpi.org/ .. _PBS: http://www.openpbs.org/ |
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| ````````````````````````````` | |
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| ````````````````````````````` | ----------------------------- |
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| ------ | `````` |
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| setenv FC pathf90 setenv FCFLAGS -byteswapio setenv CC pathcc setenv CXX pathCC ./configure --prefix=/usr |
./configure --prefix=/usr FC=pathf90 FCFLAGS=-byteswapio CC=pathcc CXX=pathCC |
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| ---- | ```` |
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| tar -zxvf fftw-2.1.5.tar.gz | tar -zxf fftw-2.1.5.tar.gz |
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| setenv F77 pathf90 setenv CC pathf90 setenv F77 pathf90 setenv CFLAGS -O3 setenv CC pathcc setenv FFLAGS -O3 ./configure |
./configure F77=pathf90 CC=pathcc CFLAGS=-O3 FFLAGS=-O3 |
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| and then as root run:: | and then as root:: |
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This will install FFTW in /usr/local. OpenMPI ``````` |
Download and Installation
Contents
1 Requirements
- CamposASE2 is required, http://www.fysik.dtu.dk/campos/ASE
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.
2.1.2.1 Dacapo binaries for different platforms
The page dacapo binaries list dacapo binaries for different platforms.
2.1.2.2 Compling the fortran source code
- use::
- 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.
2.1.2.3 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
Get the latest version of the dacapo python interface.
- From tar file
- cvs:
- 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.
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 :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
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 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:
MACHINEFILE=$PBS_NODEFILE
with a explicit file containing the names of the nodes, one on each line:
MACHINEFILE=/your/machine/file
5 Notes for installation on specific computers
5.1 Opteron (pathcscale compiler)
5.1.1 netcdf
Build netcdf like this:
./configure --prefix=/usr FC=pathf90 FCFLAGS=-byteswapio CC=pathcc CXX=pathCC make
and then install in /usr running as root:
make install
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 make
and then as root:
make install
This will install FFTW in /usr/local.