[gmx-users] MPI on Windows

Mark Abraham Mark.Abraham at anu.edu.au
Wed Sep 2 14:47:56 CEST 2009

George Tsigaridas wrote:
> Hi all
> I would like to ask if it is possible to use MPI when GROMACS is installed on Windows using Cygwin. If yes, is there any special procedure that I should follow in this case or I just perform standard installation with MPI support? Also, which MPI driver should I use? Is Open MPI suitable? Specifically, I want to perform parallel run in a network of PCs running Windows XP. I use Gromacs 4.0.4, Cygwin version 2.573.2.3.

http://oldwiki.gromacs.org/index.php/GROMACS_on_Windows has the advice 
suitable for Windows. If you have any correctly functioning MPI for 
Cygwin then GROMACS under cygwin with configure --enable-mpi will just 
work. Google is your friend for checking what MPI libraries are good for 

Be warned that it's unlikely that GROMACS will scale more than a few 
nodes if these Windows boxes are running any services that create 
competition for the network - and typical PC network cards don't scale 
to more than a handful anyway.


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