[AMBER] Help in AMBER+PLUMED interface

From: Giovanni Bussi <giovanni.bussi.gmail.com>
Date: Wed, 28 Jan 2015 08:37:44 +0100

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

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?

Many thanks for your help,


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Received on Wed Jan 28 2015 - 00:00:02 PST
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