[gmx-users] GPU and MPI

Albert mailmd2011 at gmail.com
Mon Sep 8 16:21:50 CEST 2014

Now the question is how can we solve the problem in GPU workstaton and 
make two GPU work together for one task?



On 09/08/2014 04:18 PM, Da-Wei Li wrote:
> I have found my mistake and hopefully this information is useful.
> This is caused by pinning of OPENMP threads by MPI. By default, all OPENMP
> threads belongs to each MPI rank will run on one core only in our cluster.
> I didn't realize this partially because Gromacs's thread MPI (this is
> employed when I run Gromacs on one node only) doesn't have this problem.
> best,
> dawei

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