[gmx-users] thread-MPI compatibility requirement?

[Kevin Boyd]

Hi,

This isn't a problem. Thread-mpi is the built-in mpi parallelization
packaged with gromacs. What that message is saying is that Gromacs will use
the openmpi library on your system instead, which is what you want when
running on multiple nodes.


Kevin


On Wed, Aug 15, 2018 at 1:50 PM, Jost, Gabriele (ARC-TNC)[Supersmith] <
gabriele.jost at nasa.gov> wrote:

> Hello,
> I would like to install GROMACS on a cluster of Volta nodes. I have
> openmpi_3.1.1
> and
> pgi_openmpi_2.1.2
>
> available. For of them I get the message
>
> -- MPI is not compatible with thread-MPI. Disabling thread-MPI.
>
> However, I really would like to have this to take advantage of all 8 GPUs
>
> Have any of you encountered this problem?
>
> Thanks for your advice,
> Gabriele
>
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