[gpaw-users] "Failed to orthogonalize" error when running on 4 processors

[Marcin Dulak]

Jakob Blomqvist wrote:
> Hmm.... Odd. When you replied this I tried to run it using:
> $ mpirun -np 4 gpaw-python gamma.py
> Then it runs fine. But when I go through torque it doesn't (for 4 
> processors).
> I did have some issues with installing Torque (2.4.3) though.
i think we should focus on the error message 
https://listserv.fysik.dtu.dk/pipermail/gpaw-users/2011-March/000745.html
that suggests that inverse_cholesky is run with scalapack (or maybe i'm 
wrong about it).

Marcin
>
> /Jakob
>
>
> >>> Ask Hjorth Larsen <askhl at fysik.dtu.dk> 03/15/11 1:45 PM >>>
> Hi
>
> On Tue, 15 Mar 2011, Marcin Dulak wrote:
>
> >
> >
> > Ask Hjorth Larsen wrote:
> >> Hi
> >>
> >> On Tue, 15 Mar 2011, Marcin Dulak wrote:
> >>
> >>> Ask - can you run Jakob's example on ubuntu?
> >>>
> >>> Marcin
> >>
> >> Not on four CPUs I'm afraid. I'll give it a try though and get back to
> >> you.
> > i think you can still oversubscribe the cpus, as long you have 
> enough memory.
> > On Jakob's ubuntu the job crashes at the first SCF.
> >
> > Marcin
> >>
> >> Regards
> >> Ask
>
>
> Yeah, I expected to run out of memory but it was small enough.
>
> It runs successfully for at least four iterations on my computer using
> the ubuntu package and standard lapack/blas/mpi.
>
> Regards
> Ask
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-- 
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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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