[Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?

[César de la Fuente]

Hi Wei,

Thank you for your comments.

But, how you could fix the compilation error #5012 Cannot open include file
'mkl_vml.fi' for the programs: lapw0, lapw1 and lapw2?

Seems to be a limitation of the Vector Math Library (VML) and Vector
Statistical Library (VSL) functions in intel@ MKL@: TYPE_ERROR_STRUCTURE
length by using 'mkl_vml.fi' !

I've also found an additional compilation error probably because some kind
of incompatibility between wien2k-10.1 and the new intel software:
 
/opt/intel/composerxe-2011.0.084/bin/ia32/icc -c W2kutils.c
W2kutils.c(131): warning #167: argument of type "void (*)()" is incompatible
with parameter of type "__sighandler_t"
           signal ( SIGINT, w2ksignal_int );  /* Interrupt */

Summarizing, after some days trying, I cannot find the right compilation by
using the Linking advisor at
http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor

With regards,
Cesar

-----Mensaje original-----
De: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Wei Xie
Enviado el: miércoles, 17 de noviembre de 2010 18:32
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] wien2k flags for ifor 12.0 + mkl 10.3 ?

Dear Cesar de la Fuente,
Just use the linking flags provided by the online Intel MKL Linking advisor
at http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor

For flags to BLAS and LAPACK, select "None" for cluster library and use the
flags suggested there. If you use parallel mode and thus have to link to
ScaLAPCK, select "ScaLAPACK" as your cluster library and then select your
MPI library, and use the flags suggested there.

This linking advisor works for all versions of mkl that comes with Intel
compiler package since version 11, so you should have no problem on 12 as
well.

Hopes this helps,
Wei


On Nov 17, 2010, at 10:11 AM, César de la Fuente wrote:

> Hi,
> 
> I'm trying to re-install wien2k_10.1 in the recent Ubuntu 10.04 LTS +
ifort
> 12.0 + mkl 10.3 ...
> The last version of Wien2k 10.1 seems only ready for ifort 11.1 +mkl.
> 
> Has anyone knows the flags for wien2k configuration with ifort 12.0 + mkl
> 10.3?
> 
> Sincerely,
> Cesar de la Fuente.
> 
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien