[Wien] Installation question

David Tompsett dat36 at cam.ac.uk
Mon Jan 30 19:36:15 CET 2012


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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120130/87d4f58f/attachment.htm>


More information about the Wien mailing list