[gmx-users] grompp

David van der Spoel spoel at xray.bmc.uu.se
Wed Jun 8 17:24:46 CEST 2005

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

> regards,
> NT Moore
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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

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