[Wien] IFORT 11.1 and symmetry (2x missing)

[Laurence Marks]

Dear Gerhard,

Looks very odd. Does adding -r8 -pc80 -fpconstant have any effect?
What about -fltconsistency, -mieee-fp -fp-model strict (or
alternatives)?

On Sun, Jun 13, 2010 at 3:58 AM, Gerhard Fecher <fecher at uni-mainz.de> wrote:
> Dear Laurence
> it appears in matrot.f
> if this is compiled with -O2 instead of -O3 the error vanishes.
>
> From a fast inspection it may be caused
> by the CALL INVA(CB,CB2,IERR)
> (subroutine is defined in matrot.f)
>
> I will separate it and do some more checks,
> The subroutines have a little bit old-fashioned style,
> probably they were never changed for a long time and maybe there is something confusing the compiler.
> (I also don't like much IMPLICIT statements that are not immediately followed by NONE)
>
> I forgot yesterday to give a solution,
> for those that look for a fast solution:
> - Don't use -O3 in the FOPT
> - or use -O2 (same as using no -Ox switch) for symmetry (change FOPT and recompile symmetry only)
>
>
> Ciao
> Gerhard
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]&quot; im Auftrag von &quot;Laurence Marks [L-marks at northwestern.edu]
> Gesendet: Samstag, 12. Juni 2010 16:15
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] IFORT 11.1 and symmetry (2x missing)
>
> Can you try by hand compiling individual routines to see where it is?
> I have a suspicion that some versions of ifort 11.1 are overoptimizing
> but don't have a way to pin it down, this might.
>
> On Sat, Jun 12, 2010 at 6:14 AM, Gerhard Fecher <fecher at uni-mainz.de> wrote:
>> IFORT 11.1 (.072) may lead to an overoptimization if using -O3 when compiling symmetry.
>>
>> For spacegroup 119
>> I received a "2x missing" warning and the output shows that something goes wrong with the symmetry
>> (and it produces an empty structure file)
>> It appears in Wien2k versions 9.2 and 10.1 (I did not check for others or different small numers of ifort))
>>
>> This does not appear for several cubic structures (with or without center of inversion),
>> therfore I wonder if there is something specific for the lower symmetries that might be the cause.
>>
>> The error does not appear for IFORT 11.0(.083) with -O3 (or older Versions)
>>
>> All other parts of Wien run smooth without problems if using -O3
>> Note, usually the -mp1 -w -prec_div -pc80 -pad options usually prevent numerical nonsense if using -O3
>>
>> Has someone an idea whether there are some other new switches (combination of switches) that prevent
>> other overoptimizations in the numerical parts ?
>>
>>
>> Ciao
>> Gerhard
>>
>> ====================================
>> Dr. Gerhard H. Fecher
>> Institut of Inorganic and Analytical Chemistry
>> Johannes Gutenberg - University
>> 55099 Mainz
>> ________________________________________
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>
>
> --
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> Chair, Commission on Electron Crystallography of IUCR
> www.numis.northwestern.edu/
> Electron crystallography is the branch of science that uses electron
> scattering and imaging to study the structure of matter.
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.