[gmx-users] Particle decomposition from GMX 5.X on

Mark Abraham mark.j.abraham at gmail.com
Fri Jan 9 15:08:00 CET 2015

On Jan 9, 2015 2:28 PM, "Ilaria Mereu" <imereu.cnio at gmail.com> wrote:
> Hi all,
> I would like to ask confirmation of the unavailability of particle
> decomposition in GMX 5.X,


> and if the developers consider to ever
> reintroduce it.

No. It is too costly for us to maintain and test two inter-node
parallelization schemes, and their existence fragments the features
supported by each, so we kept the one that runs faster.

> This change implies a significant adaptation for the Go-type / native
> structure-based modeling community I pertain to. Thank you.

Understood, but lunch always costs someone some money :-) Note that if a
single-node simulation is workable, then using a single MPI rank and OpenMP
within the node to access the cores will run about as fast as PD would
have, and as easy to program.


> Best Regards,
> Ilaria
> --------
> Dr Ilaria Mereu
> Multiscale Biomolecular Simulation Group
> Karlsruhe Institute of Technology (KIT)
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