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

[zhang YS Zhang]

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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