[gmx-users] Running gromacs in parallel on multicore machine
symashayak at gmail.com
Wed Jun 2 00:38:26 CEST 2010
well I installed the mpi enabled mdrun and execute it with option -np 8, but
still I see only core is being used at 100% instead of 8.
Is there additional settings to be done to correct this.?
On Tue, Jun 1, 2010 at 4:18 PM, Mark Abraham <mark.abraham at anu.edu.au>wrote:
> ----- 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
> > Any suggestions?
> Compiling with MPI and running in parallel is your only current option. See
> GROMACS webpage.
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