From: Phil Miller (mille121_at_illinois.edu)
Date: Mon Mar 21 2011 - 09:00:13 CDT
On Mon, Mar 21, 2011 at 07:17, Kannan Govindarajan
> I am G.Kannan, working as research associate in MIT, Anna University. I am
> trying to test our Care Resource Broker performance using NAMD application.
> I have successfully tested the NAMD application using charm++.
> I am using NAMD-2.6 and mpich-1.2.6 version. Is it possible to run the namd
> application using mpich? and PBS as local scheduler ?
Before going any further, I'll note two things:
1. NAMD 2.6 is rather old, and was superseded by NAMD 2.7 several months ago
2. This (ppl@) is not the mailing list for NAMD. That list is
namd-l_at_cs.uiuc.edu (CCed). The NAMD developers also have an excellent
list of problem-solving resources 
Now, to the core of your questions:
NAMD is implemented in Charm++. Charm++ has an MPI backend, but we
don't recommend its use, since the machine-specific backends tend to
perform better. Even when using a non-MPI version of Charm++, it is
straightforward to run Charm++ applications in an MPI-centric
environment, by telling Charm++ to take advantage of the available MPI
job launcher. This is described in the manual , conveniently linked
If you have suggestions for how we can improve our documentation so
that it would have answered your question, please let us know.
-- Phil  http://www.ks.uiuc.edu/Research/namd/bugreport.html  http://charm.cs.uiuc.edu/manuals/html/install/4_1.html
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