[gmx-users] Running gromacs in parallel on multicore machine

[Mark Abraham]

----- Original Message -----
From: Sikandar Mashayak <symashayak at gmail.com>
Date: Wednesday, June 2, 2010 7:17
Subject: [gmx-users] Running gromacs in parallel on multicore machine
To: Discussion list for GROMACS users <gmx-users at gromacs.org>

> Hi
> 
> I am wondering whether its possible to run gromacs in parallel on single processor machine with multiple cores?
> 
> I have 8 core processor, when I run mdrun in serial I see only one of those is used at 100%. I am thinking, if possible, to use all cores approximately equally by running mdrun in parallel and hoping to get results faster.
 > 
> Any suggestions?

Compiling with MPI and running in parallel is your only current option. See GROMACS webpage.

Mark

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