No subject

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,=20
probably they were never changed for a long time and maybe there is somethi=
ng confusing the compiler.
(I also don't like much IMPLICIT statements that are not immediately follow=
ed by NONE)

I forgot yesterday to give a solution,=20
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 re=
compile symmetry only)


Ciao
Gerhard

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
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.tu=
wien.ac.at]" im Auftrag von "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 compi=
ling symmetry.
>
> For spacegroup 119
> I received a "2x missing" warning and the output shows that something goe=
s 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 Version=
s)
>
> All other parts of Wien run smooth without problems if using -O3
> Note, usually the -mp1 -w -prec_div -pc80 -pad options usually prevent nu=
merical nonsense if using -O3
>
> Has someone an idea whether there are some other new switches (combinatio=
n of switches) that prevent
> other overoptimizations in the numerical parts ?
>
>
> Ciao
> Gerhard
>
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> 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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