[gmx-users] Running multiple Gromacs simulations on the same node

Szilárd Páll pall.szilard at gmail.com
Fri Sep 8 15:07:09 CEST 2017

If you run MPI-enabled GROMACS and start N simulation with M(=1) ranks
each, you will have N*M processes. That's how MPI works. However, you
do not necessarily need to use MPI; the default build uses thread-MPI,
for instance.


On Fri, Sep 8, 2017 at 6:00 AM, MING HA <mingtha at scarletmail.rutgers.edu> wrote:
> Hi all,
> It may seem a bit weird, but I'm trying to run multiple Gromacs simulations
> simultaneously on the same node, and I specified each Gromacs simulation
> to use only 1 MPI process and 1 OMP thread. I'm doing this because I am
> trying to check how accurate my model can predict an application using a
> single thread and process.
> My question is: If, for example, I am running multiple Gromacs simulations
> simultaneously, each with 1 MPI process and 1 OMP thread,  on the same
> node, does each simulation use separate MPI processes and OMP threads,
> or are they shared?
> Sincerely,
> Ming
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