[Wien] LAPW2 looping indefinitely
Roberto Iglesias
roberto.iglesias at psi.ch
Mon Jun 19 14:40:34 CEST 2006
Dear all,
sorry for being back again with this problem. I'm pretty sure it is not
a compiler problem, but it may be a library one. How can I recompile
lapack_lapw with a lower optimization, as Torsten suggested in his
previous answer?
And also: instead of using the binaries from the installation that
works, which is not on a PC, but on a central server, wouldn't it be
better to use the pre-compiled WIEN2k executables?
And finally: I cannot use other compiler different from pgf, because it
is the one supported at our institute and I don't even have the proper
mkl libraries installed on my PC. But in the server I mentioned the
compiler and library settings are exactly the same and the system
terminates the SCF cycle without indefinitely looping in lapw2.
Thanks for your help!
Roberto
Roberto Iglesias wrote:
> 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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>
>
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