[gmx-users] mpirun and gmx_mpi

[Szilárd Páll]

On Tue, Jul 24, 2018 at 3:13 PM Mahmood Naderan <nt_mahmood at yahoo.com>
wrote:

> No idea? Those who use GPU, which command do they use? gmx or gmx_mpi?
>
>
That choice depends on whether you want to run across multiple compute
nodes; the former can not while the latter, as it is (by default) indicates
that it's using an MPI library, can run across nodes. Both can be used on
GPUs as long as the programs were built with GPU support.

I recommend that you check the documentation:
http://manual.gromacs.org/documentation/current/user-guide/mdrun-performance.html#examples-for-mdrun-on-one-node

--
Szilárd



> Regards,
> Mahmood
>
>
>
>
>     On Wednesday, July 11, 2018, 11:46:06 AM GMT+4:30, Mahmood Naderan <
> nt_mahmood at yahoo.com> wrote:
>
>  Hi,Although I have read the manual and I have wrote programs with mpi,
> the gromacs use of mpi is confusing.
> Is it mandatory to use mpirun before gmx_mpi or not?
> Can someone shed a light on that?
>
> Regards,
> Mahmood
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