[gmx-users] Efficiently running multiple simulations

Mark Abraham mark.j.abraham at gmail.com
Thu Sep 17 23:39:47 CEST 2015


That doesn't make any sense unless someone else is on your node :-)
Otherwise, maybe there's no pinning actually active? Try mpirun -np 8
mdrun_mpi -multi 8 -ntomp 1 -pin on -gpu_id 01234567 and look at the core
usage. There should be 8 empty cores and no movement between them.


> On Thu, Sep 17, 2015 at 9:41 PM Zimmerman, Maxwell <mizimmer at wustl.edu>
> wrote:
>> Hi Mark,
>> I am not sure that there is a problem with the MPI system or job
>> scheduler. When I run 8 simulations with 2 threads and log onto the node, I
>> can see that every core is being used equally.
>> Regards,
>> -Maxwell

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