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

Mark Abraham mark.abraham at anu.edu.au
Tue Jun 1 23:18:16 CEST 2010

----- 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.


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100602/3c2185e2/attachment.html>

More information about the gromacs.org_gmx-users mailing list