seaborg.nersc.gov

Here you find information about the system https://www.nersc.gov/nusers/systems/SP/.

We need to use the mpi-enabled compiler mpcc and we should link to LAPACK before ESSL. Make sure LAPACK is added:

$ module add lapack

and use this customize.py:

from os import environ
mpicompiler = 'mpcc'
libraries = ['f']
extra_link_args += [environ['LAPACK'], '-lessl']

The Numeric Python extension is not installed on NERSC, so we should install it. Get the Numeric-24.2 and do this:

$ wget https://downloads.sourceforge.net/numpy/Numeric-24.2.tar.gz
$ gunzip -c Numeric-24.2.tar.gz | tar xf -
$ cd Numeric-24.2
$ python setup.py install --home=$HOME

and put the $HOME/lib/python/Numeric directory in your PYTHONPATH.

Now we are ready to compile GPAW