[Wien] LAPW2 looping indefinitely

[C J Kenneth Tan -- OptimaNumerics]

Roberto,

Which implementation of LAPACK are you using?  


Kenneth Tan
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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
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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 Hübner, Department of Physics, Kaiserslautern University
> http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/
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>