[gmx-users] Re: MPI and dual-core laptop

simon sham ssham44 at yahoo.com
Tue Sep 28 18:46:43 CEST 2010

I was finally able to get my MPI GROMACS running on my laptop. Thanks for all those who have provided invaluable suggestions. 
Simon Sham 

--- On Mon, 9/27/10, simon sham <ssham44 at yahoo.com> wrote:

From: simon sham <ssham44 at yahoo.com>
Subject: MPI and dual-core laptop
To: gmx-users at gromacs.org
Date: Monday, September 27, 2010, 11:42 AM

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.

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.


Simon Sham

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