[Wien] 'SECLR4' - POTRF error (again)

[Laurence Marks]

Thoughts, which may not work:
1) Look at the sections in the UG/FAQ on setting the energies in case.in1.
2) Try the -in1new switch
3) Check your Fermi energy (grep -e :FER) and put your valence states,
not the lo's at about -0.3 Rdy below the Fermi energy.
4) Do "ldd lapw1" with the appropriate path to lapw1 and see what
libraries are being used.
5) Try ifort 9.1 if it is available rather than 9.0 -- the later has some bugs.
6) Try changing compilation options.

On 10/6/06, Roberto Iglesias <roberto.iglesias at psi.ch> wrote:
> Dear Laurence
>
> Thanks a lot for your suggestions. Unfortunately, these calculations are run on a Cray XT3 system, with more
> than 1000 computing CPUs, Opteron 2.6 GHz. The system runs the UNICOS/lc 1.4.26 operating system, implementing
> the ACML libraries. How would you change the case.in1 file to avoid these rounding errors? I don't think I
> have any illegal content in there...after running x nn, x sgroup and x symmetry, the inequivalent atoms are
> reduced to just 8. I don't know what do you mean precisely with "duplicated lo's". I only have one lo, for a
> Fe 3d orbital. But of course, this repeats for every atom.
>
> Regards
>
> Roberto
>
>
>
>
> Laurence Marks wrote:
> > I had something similar recently, and moved from mkl version 8.0.1 to
> > version 8.1 and it seems to have gone away. I think it is probably due
> > to rounding errors and sometimes just changing the case.in1 will
> > eliminate it. (If you have an illegal case.in1, for instance with
> > duplicate lo's I think it can also occur.)
> >
> > On 10/6/06, Roberto Iglesias <roberto.iglesias at psi.ch> wrote:
> >> The uplapw1.err file looks like:
> >>
> >> **  Error in Parallel LAPW1
> >> **  LAPW1 STOPPED at Fri Oct 6 09:23:58 CEST 2006
> >> **  check ERROR FILES!
> >>   Cholesky INFO =          4985
> >>   'SECLR4' - POTRF (Scalapack/LAPACK) failed.
> >>   Cholesky INFO =          4997
> >>   'SECLR4' - POTRF (Scalapack/LAPACK) failed.
> >>   Cholesky INFO =          4999
> >>   'SECLR4' - POTRF (Scalapack/LAPACK) failed.
> >>
> >> --
> >> ------------------------------------------
> >> Roberto Iglesias
> >> High Temperature Materials Project
> >> Laboratory for Materials Behaviour
> >> Nuclear Energy and Safety Department
> >> OHLD/013
> >> PAUL SCHERRER INSTITUT
> >> CH-5232 Villigen PSI
> >> phone: +41 (0)56 310 54 81
> >> fax:   +41 (0)56 310 35 65
> >> e-mail: roberto.iglesias at psi.ch
> >> Internet: www.psi.ch
> >> -----------------------------------------
> >>
> >> _______________________________________________
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>
> >
> >
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>


-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu