[gmx-users] MPI and dual-core laptop

Gonçalo C. Justino goncalo.justino at gmail.com
Mon Sep 27 20:53:39 CEST 2010


My 2 cents on your problem:

I've been running gromacs on nearly everything, from one to six cores. It

Besides mpi being in your /usr/local/bin, is it on the path of your system?

You can do, in the terminal
export PATH=$PATH:/usr/local/bin
Or, for a more permanent solution,
go to your ~/.bashrc file, find a line which already has some PATH folders
in it, and add the :/usr/local/bin and then just retry the configure command
on a new terminal.

Sometimes I need to use different mpi implementations - apparently at
random. Building OpenMPI from source has been the most sucessfully

Don't know what system you're running, but there any many linux distros
which already include gromacs in the repos.

Hope it helps,

On 27 September 2010 19:42, simon sham <ssham44 at yahoo.com> wrote:

> Hi,
> I wanted to test the GROMACS MPI version in my dual-processors laptop. I
> have installed openmpi 1.4.2 version. However, when I tried to configure
> GROMACS 4.5.1 with --enable-mpi option, I got the following configuration
> problem:
> "checking whether the MPI cc command works... configure: error: Cannot
> compile and link MPI code with mpicc"
> mpicc is in my /usr/local/bin directory.
> Questions:
> 1. Can I run GROMACS 4.5.1 in a dual-processor laptop?
> 2. If yes, how should I configure the software?
> Thanks in advance for your insight.
> Best,
> Simon Sham
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100927/20ce7ef5/attachment.html>

More information about the gromacs.org_gmx-users mailing list