sepeli.csc.fi

Here you find information about the the system http://raketti.csc.fi/english/research/Computing_services/computing/servers/sepeli_policy.

The installed subversion in sepeli does not support https-protocol, so one should use a tar file.

Compile like this:

# use the following modules and define the right python interpreter
sepeli ~/gpaw/trunk> use mvapich-gnu64
mvapich-gnu64 is now in use

MVAPICH environment set
MPIHOME=/opt/mvapich//gnu64/

sepeli ~/gpaw/trunk> use ASE
Atomic Simulation Environment in use
[ASE is now in use]
sepeli ~/gpaw/trunk> alias python 'python-pathscale64'
sepeli ~/gpaw/trunk> unsetenv CC; unsetenv CFLAGS; unsetenv LDFLAGS

On runtime you need the following:

# make shure, that the right acml library is found
sepeli> setenv LD_LIBRARY_PATH "/opt/acml/gnu64/lib:${LD_LIBRARY_PATH}"

Note

The compute nodes have different filesystem than the front end node. Especially, $HOME and $METAWRK are mounted only on the frontend, so one should place gpaw on $WRKDIR

A sample job script with mvapich (Infiniband) MPI:

#$ -cwd
#$ -pe mvapich-gnu64-4 8
#$ -S /bin/csh
setenv PYTHONPATH /path_to_ase/:/path_to_gpaw/
setenv GPAW_SETUP_PATH /path_to_setups/
setenv PATH "$PATH":/path_to_gpaw-python/
mpirun -np 8 gpaw-python input.py

In order to use a preinstalled version of gpaw one give the command use gpaw which sets all the correct environment variables (PYTHONPATH, GPAW_SETUP_PATH, …)