[CP2K:146] intel (and other) compiler related hacks for cp2k

Teodoro Laino teodor... at gmail.com
Thu Jul 5 18:14:18 CEST 2007


Ciao Axel,
I've see the hacks.. I will include many of them directly.. for  
others (like the c-hacking) I guess we've to wait a little bit..
I guess it would make sense to have something these C instructions  
optionally switched on with a pre-processing flag..
Will discuss with Juerg about that tomorrow.. I wanted just to have a  
more wide idea (that's why I'm bothering you now) to support that  
with him..

Do you think it would be possible to hack in a clean way the c- 
routines of libint in the cp2k code without passing through
2003 standard? (being part of these c_hacks?)

Teo

On 4 Jul 2007, at 23:37, akohlmey wrote:

>
> hi everybody,
>
> for people that have for one reason or another trouble compiling cp2k
> with the intel compilers, i've just uploaded my current set of
> modifications
> to cp2k to make it work more reliably with intel compilers on linux.
>
> tested successfully (QuickStep and QM/MM) against:
> intel fortran 9.1- 20061101, x86_64 serial and with OpenMPI-1.2.,
> mkl-9.0
> intel fortran 9.0- 20051020, x86_64 serial and with MPICH-
> GM-1.2.6..14b, OpenMPI-1.2.0, mkl-8.0
> PGI-7.0.4 x86_64, with UNICOS/lc 1.5.47 (Cray XT3), acml-3.6.1
> IBM xlf 10.1 for BG/L OS-V1R3M2
>
> http://cp2k.googlegroups.com/web/cp2k-ak-intel-hacks.diff.gz
>
> hope this is helpful.
>
> cheers,
>    axel.
>
>
> >




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