[gpaw-users] GPAW with mpirun on multiple hosts

[Chris Willmore]

Hi All,

I am a computer science student working with a researcher, attempting to scale 
his gpaw calculations.
Currently we are trying to run a job across two hosts, each with a single cpu. 
The gpaw process executes on both hosts, but no data is written to disk as 
expected. Running the script on only one host works as expected.

We would be grateful for any advice or directions on how to fix or code and/or 
configuration.

Please find details below.

Thank you,
Chris Willmore
Software Engineer Master's Student, University of Tartu

The command being run is:

$mpirun --hostfile mpihosts gpaw-python w.py

mpihosts file contains to lines, each with node ip and slots="1"

w.py contents:
------------------------------
from ase import *
from gpaw import *
from math import *
from ase.lattice.surface import fcc111

x=0.77
y=0.59
H2O = Atoms([Atom('O', (0, 0, 0)),
             Atom('H', (x, y, 0)),
             Atom('H', (-x, y, 0))],pbc=False)
H2O.center(vacuum=6)

# Initial state:
calc = GPAW(h=0.25, txt='w.txt', parallel={'domain':2}, xc='RPBE')
H2O.set_calculator(calc)
qn=QuasiNewton(H2O,trajectory='w.traj',restart='w.pckl')
qn.attach(calc.write,1,'w.gpw')
qn.run(fmax=0.05)
calc.write('w.gpw')
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