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

[fecher]

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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