[Wien] Installation question

[Laurence Marks]

You can find where the printout by doing a grep on "EIGENVALES B" but I
would be surprised if this is useful.

The next thing I would do is check that the same compilers were used for
everything and run one of the scalapack test codes (i expect there are
some). I personally have no idea what might be wrong, I am just trying to
eliminate possibilities.

If you turn on debugging in lapw1para you can work out the individual
mpirun command and run it at the terminal. Sometimes this shows up hidden
errors.
On Jan 31, 2012 4:28 AM, "David Tompsett" <dat36 at cam.ac.uk> wrote:

> 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.
>> >
>> > _______________________________________________
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>> > 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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>>
>
>
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