[gpaw-users] GPAW with mpirun on multiple hosts

[Chris Willmore]

Hi Marcin,

I ran a couple of the mpi tests provided, and they executed successfully,

Regards,
Chris




________________________________
From: Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>
To: Chris Willmore <chris.willmore at yahoo.com>
Cc: gpaw-users at listserv.fysik.dtu.dk
Sent: Fri, January 7, 2011 4:42:39 PM
Subject: Re: [gpaw-users] GPAW with mpirun on multiple hosts

Hi,

Chris Willmore wrote:
> Hi Jens,
>
> Yes, when running w.py on both hosts, the process will spin forever 
> without intervention. Running on a single host it finishes < 5 min.
>
> The two line script prints the exact output you predicted.
>
> I'm running into trouble executing
> mpirun --hostfile mpihosts gpaw-python /usr/bin/gpaw-test
are you able to run mpi examples: 
http://svn.open-mpi.org/svn/ompi/trunk/examples/?

Best regards,

Marcin
>
> The output shows a problem on the remote host missing a file like 
> "tmp/gpaw-test-XXXX".
>
> Regards,
> Chris
>
>
> ------------------------------------------------------------------------
> *From:* Jens Jørgen Mortensen <jensj at fysik.dtu.dk>
> *To:* Chris Willmore <chris.willmore at yahoo.com>
> *Cc:* gpaw-users at listserv.fysik.dtu.dk
> *Sent:* Fri, January 7, 2011 3:24:13 PM
> *Subject:* Re: [gpaw-users] GPAW with mpirun on multiple hosts
>
> 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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> > gpaw-users at listserv.fysik.dtu.dk 
> <mailto:gpaw-users at listserv.fysik.dtu.dk>
> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
> ------------------------------------------------------------------------
>
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-- 
***********************************

Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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