[gmx-users] error in the middle of running mdrun_mpi

Mark Abraham mark.j.abraham at gmail.com
Mon Oct 27 20:31:31 CET 2014

On Mon, Oct 27, 2014 at 6:05 PM, Nizar Masbukhin <nizar.fkub08 at gmail.com>

> i dont really understand the point. could you please what do you mean in
> the last reply?
> what command should i use?
> if, say i have 72 cores in 9 nodes, and 16 replicas to simulate in implicit
> solvent.


You can only use two MPI ranks per replica if there's a limit of two ranks
per simulation. So that's 32 ranks total. So something like

mpirun -np 32 mdrun_mpi -multidir <your-16-directories> -repl_ex whatever

after setting up the MPI environment to fill four nodes.


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