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

Nizar Masbukhin 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>
wrote:

> On Mon, Oct 27, 2014 at 6:05 PM, Nizar Masbukhin <nizar.fkub08 at gmail.com>
> wrote:
>
> > 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.
>
>
> Hi,
>
> 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.
>
> Mark
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>



-- 
Thanks
My Best Regards, Nizar
Medical Faculty of Brawijaya University


More information about the gromacs.org_gmx-users mailing list