[gmx-developers] MPI?

Roland Schulz roland at utk.edu
Sun Feb 20 23:27:05 CET 2011


On Sun, Feb 20, 2011 at 4:50 PM, Jonathan Phillips <994phij at gmail.com>wrote:

> Hi,
> I'm relatively new to c, and am trying to learn in order to patch gromacs.
> I followed the git instructions on
> http://www.gromacs.org/Developer_Zone/Git/Git_Tutorial: when I run
> e.g. grompp it says I have 4.5.3-dev, but when I look at the source it
> says 3.2.03
The version string in the source hasn't been updated in a long time.

> It looks like I'm going to need to learn threading.  Here:
> http://www.gromacs.org/Documentation/Terminology/Threading  it says
> that external MPI isn't needed in the latest versions, but the source
> seems to use thread_mpi.h does that mean that internal MPI is used and
> I still need to learn MPI, or something else?

Yes currently the parallelization is with MPI. And thread_mpi is an internal
MPI implementation.


> --

 gmx-developers mailing list
> gmx-developers at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-developers
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-developers-request at gromacs.org.

ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20110220/e2b8e0c3/attachment.html>

More information about the gromacs.org_gmx-developers mailing list