[gmx-developers] The equestion on the implement of thread parallel in gromacs 4.5+

[Yorquant Wang]

Thank you very much!

2012/5/2 Bogdan Costescu <bcostescu at gmail.com>

> On Tue, May 1, 2012 at 5:34 PM, Yorquant Wang <wangykoo at gmail.com> wrote:
> >     I recently want to add some myself pull code in the gromacs4.5.4
> kernel.
>
> The pull code is only called from mdrun, but mdrun is also able to run
> on multiple nodes using MPI - so you should not rely on the code
> always running multithreaded. The thread_mpi internal library
> implements the subset of the MPI calls which are used in GROMACS, so
> the function calls are the same and which ones are used (an external
> MPI lib or thread_mpi) is decided at compile time. You don't need to
> concern yourself with sharing memory, but use the MPI data model. If
> you only have experience with OpenMP/threads programming, it's time to
> look up some MPI tutorials.
>
> Good luck!
> Bogdan
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