[Wien] LAPW2 looping indefinitely

[Torsten Andersen]

Dear Roberto,

I have seen this problem with an IBM compiler (on IBM p630 and p690). It 
is most likely a compiler problem or a library problem related to one of 
the LAPACK routines. If you use lapack_lapw, try to compile it with 
lower optimization, and if this is not enough, do the same with lapw2.

If you suspect it is not a compiler problem, try to use the binaries 
from the PC that works on the one that does not.

The pgf compiler is btw not the most bugfree compiler around... try ifc 
(also on AMD).

Best regards,
Torsten Andersen.

Roberto Iglesias wrote:
> 
> Dear all
> 
> When running some tests in my own Desktop PC I find the following 
> problem. Whenever I use a number of k points larger than about 2000, 
> regardless of the system (pure element, 2 or 4 atom unit cell, 2x2x2 
> supercell or 3x3x3 supercell), the calculation gets stuck min LAPW2 in 
> the first scf cycle, with no error messages.
> STDOUT looks like
> 
> LAPW0 END
> LAPW1 END
> LAPW1 END
> 
> and case.dayfile:
> 
>     start       (Thu Jun  1 10:22:26 CEST 2006) with lapw0 (200/40 to go)
> 
>     cycle 1     (Thu Jun  1 10:22:26 CEST 2006)         (200/40 to go)
> 
>  >   lapw0       (10:22:26) 3.114u 0.058s 0:04.33 72.9%  0+0k 0+0io 0pf+0w
>  >   lapw1  -up          (10:22:30) 44.132u 1.877s 0:50.90 90.3% 0+0k 
> 0+0io 0pf+0w
>  >   lapw1  -dn          (10:23:21) 44.175u 1.753s 0:49.45 92.8% 0+0k 
> 0+0io 0pf+0w
>  >   lapw2 -up   (10:24:11)
> 
> 
> The system has 2 GB RAM, a P4 with 3.2 GHz processor, a 200 GB hard 
> disk, the WIEN2k version is 06.2, the operating system is a derivation 
> of Scientific Linux 4 (SL42 version 0.30) and the fortran 90 compiler is 
> pgf90.
> The same calculation in an older PC runs smoothly. I could not find 
> anything similar to this in the FAQ or the mailing list.
> Any suggestions?
> Thanks in advance
> Roberto Iglesias
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/