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

[Nichols A. Romero]

Jakob,

Can you re-run this calculation using the SVN version of GPAW?

Line 620 in blacs.py doesn't exist anymore.

----- Original Message -----
> 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
> > _______________________________________________
> > gpaw-users mailing list
> > gpaw-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> 
> --
> ***********************************
> 
> 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
> 
> ***********************************
> 
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users

-- 
Nichols A. Romero, Ph.D.
Argonne Leadership Computing Facility
Argonne National Laboratory
Building 240 Room 2-127
9700 South Cass Avenue
Argonne, IL 60490
(630) 252-3441