[gmx-users] Compiling Error with icce

[Erik Lindahl]

Hi,

icce is the 64-bit version of the intel compiler - right now you should  
only compile in 64-bit if you use the CVS version of gromacs that has  
64-bit assembly loops. In that case it works great, but only gives you  
5-10% extra performance compared to gcc.

If you are using the released version 3.2.1 you will get better  
performance by compiling in 32-bit mode with "icc".

All Gromacs makefiles are created automatically at configuration time  
by autoconf, so if it doesn't recognize a compiler you can just get  
newer versions of config.sub and config.guess from ftp.gnu.org. You  
should never resort to edit makefiles manually....

Cheers,

Erik

On Jan 17, 2005, at 7:03 AM, Florian Haberl wrote:

> As i wrote some days ago compiling failed, so i asked someone who^s  
> common
> with such errors ( thanks to Thomas Zeiser,
> thomas.zeiser at rrze.uni-erlangen.de for fixing this for me)
>
> He meant it has something to do with
> - login shell (tcsh)
> - parsing to icc
>
> so Makefile won^t work.
>
> Workaround:
>
> ./configure with options
>
> vi {src/gmxlib/Makefile,src/kernel/Makefile}
> and add """ in the lines with -DGMXLIBDIR='\"$(datadir)/top\"'
>
> make
> make install
>
> Used versions:
>
> - intel_cce_81-024
> - intel_fce_81-021
> - mpich-1.2.6-ib-intel81-64
> - tcsh 6.11.00 as login shell
>
> On a dual xeon 3.2 ghz emt64 machine.
>
> But i got still a not answered question:
> Is it useless or useful compile gromacs with intel compiler, will it  
> get
> faster, or will it produce errors ?
>
> Greetings,
>
> Florian
>
> --  
> ----------------------------------------------------------------------- 
> --------
>  Florian Haberl                            Universitaet Erlangen/
>  Computer-Chemie-Centrum    Nuernberg
>                                                       Naegelsbachstr.  
> 25
>                                                       D-91052 Erlangen
>   Mailto: florian.haberl AT chemie.uni-erlangen.de
>   
> ----------------------------------------------------------------------- 
> --------
>
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