[gmx-users] run g_cover in parallel
Mark.Abraham at anu.edu.au
Wed Oct 14 05:48:14 CEST 2009
Itamar Kass wrote:
> This is strange, 'cause on the site under installing (using MPI) it is
> written "/In GROMACS 4.x, some of the utility programs are also
> MPI-aware, but these will only be for compute-intensive utilities (e.g.
> that diagonalize large matrices, or calculate autocorrelations, etc.)./".
> So I guess there are more parallel things then just MD.
Yeah, that was on the old wiki more than a year ago. I think I might
have written it based on something I'd seen discussed on one of these
lists. It's turned out to be wrong... none of the 4.0.5 utilities calls
an MPI initialization function. I've edited that page suitably.
> On Wed, Oct 14, 2009 at 10:48 AM, Mark Abraham <Mark.Abraham at anu.edu.au
> <mailto:Mark.Abraham at anu.edu.au>> wrote:
> > Itamar Kass wrote:
> >> Hi,
> >> I wonder if there a way to run g_cover in paralel in order to make
> >> things run faster?
> > No. Obviously you can use -dt to reduce the number of frames you analyze.
> >> Also, what analysis programs can run in parallel?
> > None in 4.0.x. Not sure about future plans.
> > Matk
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