[Wien] compiler with ifc70+mkl60 or ifc71+mkl70

[L. D. Marks]

ifc 8.1 is noticeably better than ifc 6.0, better optimizations.

1) Ensure that you have LD_LIBRARY_PATH set right
2) Ensure that "limit stacksize unlimited" in .cshrc
3) Do not use static executables

On Sat, 20 Nov 2004, zhang YS Zhang wrote:

> Dear fecher:
>   Thanks for your reply!
>
> Best wishes!
> zhang
>
>
> >From: fecher <fecher at mail.uni-mainz.de>
> >Reply-To: wien at zeus.theochem.tuwien.ac.at
> >To: Wien at zeus.theochem.tuwien.ac.at
> >Subject: Re: [Wien] compiler with ifc70+mkl60 or ifc71+mkl70
> >Date: Fri, 19 Nov 2004 17:08:02 +0100
> >
> >We experienced that the combination Intel ifc7.0 with mkl 6.0, or Portland
> >Group pgf90 5.1 (comes already with the necessary blas and lapack
> packages) ,
> >produced the most stable executables.
> >
> >In our case we found on Suse Linux 8.2 to 9.1 the following:
> >It seems that Intel ifort 8.0 or 8.1 have troubles with the memory
> management.
> >We figured that Wien2k compiled with 8.1 works fine for small systems
> (less 6
> >different positions and high symmetry work fine) but crahes with
> segmentation
> >faults for larger systems and low symmetry. Tests with other fortran
> programs
> >have shown that the segmentation fault error messages or adress errors are
> >not the reason , but that serious stack overflows occur. It was always
> >observed if working with large arrays. This is independent whether
> >optimization was used or not, it was independent if linking dynamically or
> >static, it was also not depending on the resource settings like stack size
> >etc. (as suggested in the Intel developer forums), and finally the crash
> was
> >not found in debug mode.
> >We do not know whether this also appears with other Linux versions,
> however
> >none of the errors occured if using ifc7.0, pgf5.0 or some other
> compilers.
> >
> >Ciao Gerhard
> >
> >Am Freitag, 19. November 2004 13:30 schrieb zhang YS Zhang:
> > > Dear sir:
> > >    I have download the  wien2k-04-11 package and compiled it with
> > > ifc7.0+mkl6.0. The recommended compiler+library is ifc7.1+mkl7.0 or
> > > ifc80+mkl70. I want to know if the different compiler+library will
> > > influence the executable program much?
> > >
> > > Thanks
> > >
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-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
mailto:L-marks at northwestern.edu
http://www.numis.northwestern.edu
-----------------------------------------------