[gpaw-users] GPAW parallel installation on El Capitan

[Varadharajan Srinivasan]

Dear all,

Thanks to help from this forum I have successfully installed GPAW on my
MacPro (running El Capitan). After the serial installation and testing was
successful I decided to try the parallel installation. In preparation I got
scalapack 2.0.2 brew installed, modified the customize.py script to include
the following lines :

scalapack = True
 libraries += ['scalapack']
libraries += ['openblas']
library_dirs += ['/usr/local/opt/openblas/lib','/usr/local/lib']

(I compiled openblas and scalapack with openblas for this installation.)

'python setup.py install ' worked without complaining and running 'gpaw
info' gives me :
python-2.7.11   /Users/vardha/Virtualenvs/gpaw-trunk/bin/python
gpaw-1.0.1b1
 /Users/vardha/Virtualenvs/gpaw-trunk/lib/python2.7/site-packages/gpaw/
ase-3.10.0
 /Users/vardha/Virtualenvs/gpaw-trunk/lib/python2.7/site-packages/ase/
numpy-1.11.0
 /Users/vardha/Virtualenvs/gpaw-trunk/lib/python2.7/site-packages/numpy/
scipy-0.17.0
 /Users/vardha/Virtualenvs/gpaw-trunk/lib/python2.7/site-packages/scipy/
_gpaw
/Users/vardha/Virtualenvs/gpaw-trunk/lib/python2.7/site-packages/_gpaw.so
parallel        /Users/vardha/Virtualenvs/gpaw-trunk/bin/gpaw-python
FFTW            no
scalapack       no
libvdwxc        no
PAW-datasets    /usr/local/share/gpaw-setups:
                /usr/share/gpaw-setups

Although during compilation I could see that -lscalapack was used I am
first confused why it says 'scalapack no' above. Also how do I include FFTW?

I assumed first that this was not a problem and proceeded to do some tests.
I took the following input file from the manual :

from ase import Atoms
from gpaw import GPAW

d = 0.74
a = 6.0

atoms = Atoms('H2',
              positions=[(0, 0, 0),
                         (0, 0, d)],
              cell=(a, a, a))
atoms.center()

calc = GPAW(nbands=2, txt='h2.txt')
atoms.set_calculator(calc)
print(atoms.get_forces())

...and ran 'mpirun -np 2 gpaw-python h2.py' which gave me the following
error :

Traceback (most recent call last):
  File "h2.py", line 1, in <module>
    from ase import Atoms
ImportError: No module named ase
Traceback (most recent call last):
  File "h2.py", line 1, in <module>
    from ase import Atoms
ImportError: No module named ase
-------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status,
thus causing
the job to be terminated. The first process to do so was:

  Process name: [[50486,1],0]
  Exit code:    1
--------------------------------------------------------------------------


It seems that each processor is trying to read from h2.py. If this is true
then either my input script is incorrect or I don't have parallelisation
working. Secondly, the missing module error only shows up in the parallel
run. The serial run of the file executes without error.

I searched in the archives of the forum and found a similar posting but I
could not understand the resolution. I was hoping I could ask it again and
rely on your kindness to re-explain. What do you think I have done
incorrectly?

Thanks,
Vardha.
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