[gmx-developers] MPI?

[Roland Schulz]

Hi,

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.

Roland



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