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

[Laurence Marks]

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
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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.