[Wien] Installation question

[David Tompsett]

Hi Laurence,

Thanks for getting back to me.
On Mon, Jan 30, 2012 at 6:46 PM, Laurence Marks <L-marks at northwestern.edu>wrote:

> Several questions as a start:
> a) Have you tried lapw0_mpi ? This does not use any scalapack, just
> mpi operation splitting. I would verify that this works first.
>
Yes, lapw0_mpi does work. I can continue from it with a serial version of
lapw1.

> b) What version of mpi -- there are many. You need to ensure that you
> have the right commands in $WIENROOT/parallel_options for your flavor
> of mpi.
>
The MPI is Cray MPT. Can you tell me where those eigenvalues are
printed/stored in the source code for the parallel lapw1_mpi?

Thanks,
David.

>
> 2012/1/30 David Tompsett <dat36 at cam.ac.uk>:
> > Dear All,
> >
> > I have recently attempted to recompile Wien2k version 11 and am having
> some
> > problems with the MPI parallel binary lapw1_mpi. I used a GNU reference
> > implementation of Scalapack and libsci. Unfortunately my cluster does not
> > have inter libraries.
> >
> > The compile completes with no errors, but upon running lapw1_mpi does not
> > print any eigenvalues, yet throws no errors:
> > EIGENVALUES ARE:
> >
> >             0 EIGENVALUES BELOW THE ENERGY  -10.00000
> >        ********************************************************
> >
> > There is simply nothing printed in case.output1up or case.energyup where
> the
> > eigenvalues should be. Has anyone seen such a problem before? Also, which
> > part of the source code should print these eigenvalues? I would like to
> > check if the problem is with IO by trying to flush the stream.
> >
> > Many thanks,
> > David Tompsett.
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
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