[gmx-users] benchmarks

[Erik Lindahl]

Hi Andrew,

I'm not sure why the configure script doesn't detect the presence of 
SSE/SSE2.

First, double precision requires SSE2 which is only present on Pentium4 
and later, but the code can still be compiled on any system.

Check the output when you run the configure script; there is a line 
saying that it is checking for SSE instructions capabilities of your 
compiler!

Cheers,

Erik

On Tuesday, Mar 11, 2003, at 08:23 US/Pacific, Andrew Shewmaker wrote:

> Hi,
>
> I'm a cluster administrator and I don't know much about Gromacs
> although I would like to use it as a benchmark since I have
> several scientists who are interested in it.  I wanted to make
> sure that I am running the benchmarks correctly.
>
> I basically just ran them like this:
>
> grompp -f grompp.mdp -p topol.top -c conf.gro -o run.tpr
> mdrun -s run.tpr -o run.trr -c conf.gro -v -g run.log
>
> Then I take the ps/(node hour) and multiply by 24h/day to
> get a number that I can compare to the table on the website.
>
> I compiled Gromacs and FFTW with GCC 3.2, and I enabled threads
> in FFTW (should I not?).  I don't have g77 and I thought I read
> that I should use a Fortran compiler if possible for best
> performance.  Is that true?
>
> I was looking at src/config.h to try and determine how much and
> what kind of optimization was being done and I saw:
>
> /* Use X86 SSE2 multimedia assembly code */
> /* #undef USE_X86_SSE2 */
>
> /* Use X86 SSE/3DNow multimedia assembly code */
> /* #undef USE_X86_SSE_AND_3DNOW */
>
> Does this mean that I'm not using any of the multimedia assembly
> code?  I know my processor supports both.
>
> Thanks for your help,
>
> Andrew
>
> -- 
> Andrew Shewmaker
> Associate Engineer
> Phone:  208.526.1415
> Fax:  208.526.4017
>
> Idaho National Engineering and Environmental Laboratory
> 2525 Fremont Ave.
> Idaho Falls, ID 83415-3605
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