[gpaw-users] GPAW with mpirun on multiple hosts

[Jens Jørgen Mortensen]

On Fri, 2011-01-07 at 04:34 -0800, Chris Willmore wrote:
> 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

Do the two processes continue to run forever?  What happens if you
replace w.py with a script with these two lines:

import gpaw.mpi as mpi
print mpi.rank, mpi.size

Do you get something like this:

0 2
1 2

You can also try to run the testsuite in parallel:

  mpirun --hostfile mpihosts
gpaw-python /path/to/gpaw-source/tools/gpaw-test

Jens Jørgen

> 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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