[gmx-users] grompp

[David van der Spoel]

On Wed, 2005-06-08 at 10:03 -0500, Nathan Moore wrote:
> I'm working with a ppc32 system with the intention of finding the best set
> of optimizations for the architecture and xlC compiler. (eg comparing
> "-O3" to "-O3 -qhot", etc)
> 
> In testing performance, is it safe to compile only different versions of
> the mdrun executable, while using the same grompp to generate the .tpr run
> files?
you'll have to recompile the libraries anyway so you might as well
recompile it all.
> 
> Does anyone have --disable-float, (ie double-precision) benchmark data for
> Villin (or any of the other GROMACS benchmarks)?  I'm very intertested in
> making this comparison.
It will soon be published in a special issue of J Comp Chem about MD
codes.

> 
> 
> regards,
> 
> NT Moore
> 
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++