[Wien] "Segmentation fault" in lapw2 program

[Gerhard Fecher]

Try to use dynamic linking,
I am just testing 10.0 of the compiler, but I don't think that this problem changed.

Ciao
Gerhard


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von cesar
Gesendet: Do 07.06.2007 11:21
An: 'A Mailing list for WIEN2k users'
Betreff: [Wien] "Segmentation fault" in lapw2 program

To whom may help me,


Quite recently, I ve been found the following error in lapw2 program when I
run the SCF.
------------------------------------------------------------------
    start       (Thu Jun  7 11:00:07 CEST 2007) with lapw0 (20/20 to go)

    cycle 1     (Thu Jun  7 11:00:07 CEST 2007)         (20/20 to go)

>   lapw0       (11:00:07) 12.646u 0.241s 0:12.88 100.0%        0+0k 0+0io
0pf+0w
>   lapw1       (11:00:20) 14.442u 0.387s 0:14.85 99.7% 0+0k 0+0io 0pf+0w
>   lapw2       (11:00:35) Segmentation fault
0.797u 0.053s 0:00.85 98.8%     0+0k 0+0io 0pf+0w

>   stop error
------------------------------------------------------------------
(I m using a reduced number of k-points to check the SCF convergence, and
the -traceback compiling option is enabled but optimization flag are still
enabled)
------------------------------------------------------------------

This fault seems to be related with the increment of the number of atoms in
the unit cell because on decreasing this number the fault disappears (of
course for other system).

I ve change the compiling dimension NMATMAX from 10000 to 20000 or higher to
increase the matrixsize of the basis function (the memory should be enough,
6 Gb), but lapw2 fails again in the first SCF cycle.

Can this problem be associated to the memory limitation of em64t systems
above 2Gb? (mentioned in "www.ghfecher.de/Fecher_CompileIntel.pdf", section
5.1)

Is it possible to fix this problem with a dynamic linking of some
libraries?, or Any idea to fix this problem?

Sincerely,
Cesar de la Fuente
cesar at unizar.es

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
PS:
-I ve tried to calculate using TEMP option instead TETRA, but nothing.
-I ve not installed MPI and SCALAPACK libraries, only the usual Intel and
scalapack_wien2k libraries.
-I m using ifc 9.0, mkl 8.0 and Linux (RHE4-ud2 for WS). My system is a Dual
Xeon Pentium with 6Gb of (real) memory.

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