[gmx-users] error in the middle of running mdrun_mpi
nizar.fkub08 at gmail.com
Tue Oct 28 12:04:39 CET 2014
Thank you very much Justin and Mark.
On Tue, Oct 28, 2014 at 2:31 AM, Mark Abraham <mark.j.abraham at gmail.com>
> 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
> > 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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My Best Regards, Nizar
Medical Faculty of Brawijaya University
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