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

[Laurence Marks]

Dear Gerhard,

Also, it could matter whether you place these options before or after -O3.

Can you send a test case perhaps to my private email? As I said
earlier I suspect that ifort 11.X may be doing somethings a bit odd,
perhaps switching to fast, less accurate algorithms (for speed).

On Sun, Jun 13, 2010 at 7:51 AM, Laurence Marks
<L-marks at northwestern.edu> wrote:
> 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.
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> _______________________________________________
>> 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.
>



-- 
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.