Hi Jason,
it works wonderfully. Thanks!
Giovanni
On Wed, Jan 28, 2015 at 3:02 PM, Jason Swails <jason.swails.gmail.com>
wrote:
> On Wed, 2015-01-28 at 08:37 +0100, Giovanni Bussi wrote:
> > Dear all,
> >
> > I am working on the sander+plumed interface (sander 14 and plumed 2.1). I
> > managed to do it for serial and parallel runs, patch is available since
> > plumed 2.1.1. However, I would like to make plumed also compatible with
> > multisander. I need that for multiple-walkers metadynamics, so I don't
> > really need to understand remd code (not yet, but I might be back with
> > further questions later on).
> >
> > What plumed needs is a communicator with the first process of each group.
> > After a few trials I guessed commmaster to be the correct communicator,
> and
> > everything seems to work. However, I noticed that when running normal
> > sander (i.e. no multisander) commmaster has size != 1, which was
> unexpected
> > to me.
> >
> > The workaround I used so far is:
> > 1. M= size of commmaster
> > 2. S= size of commsander
> > 3. W= size of commworld
> >
> > if (M > 1 && S*M==W), then I enable multiple replicas, using communicator
> > commmaster
> >
> > Notice that all of this goes into runmd.F90
> >
> > Is this correct? Or maybe there is some simpler and more robust way to
> > detect if multisander is on?
>
> There is a simpler way. Use the "numgroup" variable from the
> file_io_dat module (file_io_dat.F90). This will be the same as the size
> of commmaster when there is more than 1 group. But when there is only 1
> group, it will be set to 1 (by contrast, commmaster is never initialized
> when it is not needed).
>
> Hope this helps,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jan 29 2015 - 00:00:02 PST
