[gmx-users] About parallelization

Mark Abraham mark.j.abraham at gmail.com
Thu Apr 11 14:11:42 CEST 2013

On Thu, Apr 11, 2013 at 11:05 AM, 陈照云 <chenzhaoyun06 at gmail.com> wrote:

> How to run combinedMPI/OPENMP parallelization with 2 or 4 Openmp threads
> per MPI process?

GMX_OPENMP is on by default, and works automatically (where it can). See

> -DGMX_MPI and -DGMX_THREAD_MPI can be use at the same time?

No, those are exclusive. CMake will not let you set both on.


> How to run?
> Thanks for you help!
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