Re: [AMBER] Problem related to the parallel installation of Amber11

From: Jason Swails <>
Date: Mon, 1 Oct 2012 16:10:09 -0400

On Mon, Oct 1, 2012 at 3:57 PM, Sindrila Dutta banik <> wrote:

> Thanks once again.
> It now working properly.
> Again I want to know a technical question. We have a HP DL980 server with
> 4 CPU and octacore processor. That means total number of processor 32
> (4x8=32). So when I run a job in this system what command should I use to
> get maximum efficiency? Is the following command is correct for such a
> system or not:
> mpirun -np 32 sander.MPI

That depends on your simulation. The easiest way to check this out
yourself is to run short tests with different numbers of processors and see
which one finishes fastest.


Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
AMBER mailing list
Received on Mon Oct 01 2012 - 13:30:02 PDT
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