[Wien] LAPW2 looping indefinitely

[Roberto Iglesias]

Just the recommended options for linuxpgi:

Recommended options for system linuxpgi are:
          Compiler options:        -Mfreeform -fast -Kieee
          Linker Flags:            -L../SRC_lib
          Preprocessor flags:      '-DParallel'
          R_LIB (LAPACK+BLAS):     -llapack_lapw -lblas

    Current settings:
      O   Compiler options:        -Mfreeform -fast -Kieee
      L   Linker Flags:            -L../SRC_lib
      P   Preprocessor flags       '-DParallel'
      R   R_LIB (LAPACK+BLAS):     -llapack_lapw -lblas

In the second system I've just mentioned these were exactly the same...

Thanks for your answers!

Roberto




C J Kenneth Tan -- OptimaNumerics wrote:
> Roberto,
> 
> Which implementation of LAPACK are you using?  
> 
> 
> Kenneth Tan
> -----------------------------------------------------------------------
> C J Kenneth Tan, PhD
> OptimaNumerics Ltd                    Telephone: +44 798 941 7838
> E-mail: cjtan at OptimaNumerics.com      Telephone: +44 207 099 4428
> Web: http://www.OptimaNumerics.com    Facsimile: +44 207 100 4572
> -----------------------------------------------------------------------
> 
> On 2006-06-02 11:04 +0200 Torsten Andersen (thor at physik.uni-kl.de) wrote:
> 
> 
>>Date: Fri, 02 Jun 2006 11:04:30 +0200
>>From: Torsten Andersen <thor at physik.uni-kl.de>
>>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>>Subject: Re: [Wien] LAPW2 looping indefinitely
>>
>>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
>>>_______________________________________________
>>>Wien mailing list
>>>Wien at zeus.theochem.tuwien.ac.at
>>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>
>>-- 
>>Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
>>AG H�bner, Department of Physics, Kaiserslautern University
>>http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/
>>_______________________________________________
>>Wien mailing list
>>Wien at zeus.theochem.tuwien.ac.at
>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>>
>>------------------------------------------------------------------------
>>
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