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

Laurence Marks L-marks at northwestern.edu
Sun Jun 13 17:01:26 CEST 2010 

Dear Gerhard,

Believable, althogh why is unclear -- this sounds to me like an ifort bug.

N.B., my reason for including -r8 -pc80 etc after -O3 is just in case
they were being turned off...

2010/6/13 Gerhard Fecher <fecher at uni-mainz.de>:
> Dear Laurence
> thanks for youre suggestions,
> the problem is resolved if using the "new" switch -fltconsistency
> instead of the combination -mp1 -prec-div etc.
>
> such that the FOPT looks like
> -FR -w -fltconsistency -xHost -O3 -m64 -ip
> instead of
> -FR -mp1 -w -prec_div -pc80 -pad -DINTEL_VML -traceback -xHost -m64 -ip
>
> (note -pc80 does not help as it is the default anyway and I also did not check whether -pad is always a good idea).
>
> The problem of matrot.f is indeed only in INVA, i used it separately and
> changed rather every loop and floating point operation without resolving the problem with -O3,
> usually I don't find that insistent problems.
>
> The somewhat cleaned version  of matrot is attached,
> The matrix inversion was not used anyway, but only the determinant was checked by INVA
>
> During the next week I will check
> if some of the -fp options are a better choice for the overall performance
> otherwise I would suggest to use
> -FR -w -fltconsistency -DINTEL_VML -traceback
> or similar as default for siteconfig
>
>
> 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: Sonntag, 13. Juni 2010 15:03
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] IFORT 11.1 and symmetry (2x missing)
>
> 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
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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.
>>
>
>
>
> --
> 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.

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