[gmx-developers] mpi and thread command line options

Shirts, Michael (mrs5pt) mrs5pt at eservices.virginia.edu
Wed Jul 11 02:26:13 CEST 2012

> Additionally, do we want to keep "-nt" on the long run? To me it
> sounds too general especially that the thread-MPI parallelization is
> not even "proper" multithreading. So I'd rather make it more verbose
> e.g. "-ntmpi" and have with the same functionality as the deprecated
> -nt.

The one thing about current -nt / thread-MPI is that it just works with
pretty much linear scaling, no matter what the deal with the cluster is or
the MPI installed. We end up running most of our batch calculations this
way.  Having something provide full speed out of the box regardless of how
good the cluster admin that is hard to break is very important to most
users.  So I wouldn't hide it or obscure it.

Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu

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