[gmx-developers] Parallelism in trajectory analysis tools

[Schulz, Roland]

Hi,

I don't remember exactly. I think it just didn't have the highest priority and fell by the wayside. I don't think there were any major roadblocks.
But mpp never saw any uptake by others. So we might want to reconsider to use it as communication library.

Roland

> -----Original Message-----
> From: gromacs.org_gmx-developers-bounces at maillist.sys.kth.se
> [mailto:gromacs.org_gmx-developers-bounces at maillist.sys.kth.se] On
> Behalf Of Kutzner, Carsten
> Sent: Tuesday, August 14, 2018 12:37 AM
> To: gmx-developers at gromacs.org
> Subject: Re: [gmx-developers] Parallelism in trajectory analysis tools
> 
> Hi Roland,
> 
> thanks a lot, this seems like a good starting point for building an MPI-parallel
> tool! Is there any specific reason why this patch is lying dormant? Any road
> blocks, or just lack of resources?
> 
> Best regards,
>   Carsten
> 
> 
> > On 14. Aug 2018, at 01:22, Schulz, Roland <roland.schulz at intel.com> wrote:
> >
> > Hi,
> >
> > We done some work on this at UT/ORNL in 2012/13. You find this at
> > https://gerrit.gromacs.org/c/1316/ . As far as I know no one has done
> anything since.
> >
> > Roland
> >
> >> -----Original Message-----
> >> From: gromacs.org_gmx-developers-bounces at maillist.sys.kth.se
> >> [mailto:gromacs.org_gmx-developers-bounces at maillist.sys.kth.se] On
> >> Behalf Of Kutzner, Carsten
> >> Sent: Thursday, August 9, 2018 7:46 AM
> >> To: <gmx-developers at gromacs.org> GROMACS development <gmx-
> >> developers at gromacs.org>
> >> Subject: [gmx-developers] Parallelism in trajectory analysis tools
> >>
> >> Hi,
> >>
> >> what is the status of using any type of parallelism to speed up
> >> trajectory analysis tools?
> >>
> >> I guess OpenMP should be no problem, but what about MPI?
> >>
> >> What are the plans here / what would be preferred in future patches?
> >>
> >> Thanks!
> >>  Carsten
> >>
> >> --
> >> Gromacs Developers mailing list
> >>
> >> * Please search the archive at
> >> http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List
> >> before posting!
> >>
> >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >>
> >> * For (un)subscribe requests visit
> >> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-develope
> >> rs or send a mail to gmx-developers-request at gromacs.org.
> > --
> > Gromacs Developers mailing list
> >
> > * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List
> before posting!
> >
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> > * For (un)subscribe requests visit
> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers
> or send a mail to gmx-developers-request at gromacs.org.
> 
> --
> Dr. Carsten Kutzner
> Max Planck Institute for Biophysical Chemistry Theoretical and Computational
> Biophysics Am Fassberg 11, 37077 Goettingen, Germany Tel. +49-551-
> 2012313, Fax: +49-551-2012302
> http://www.mpibpc.mpg.de/grubmueller/kutzner
> http://www.mpibpc.mpg.de/grubmueller/sppexa
> 
> --
> Gromacs Developers mailing list
> 
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List
> before posting!
> 
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> 
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers or
> send a mail to gmx-developers-request at gromacs.org.