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

Szilárd Páll pall.szilard at gmail.com
Fri Jan 9 15:14:08 CET 2015


I can confirm that it has been removed, see:
Release notes for 5.0-rc1 section:

Here are some more details on the reasons and arguments for removing it.

There are no plans by the core developers to re-introduce it, but
external contributions are always welcome (but note that contributions
means: code and commitment for future support).

Is OpenMP multi-threading not an adequate parallelization for your
purposes? While it will not run across multiple machines, it should
scale quite well to up to 16-24 cores.


On Fri, Jan 9, 2015 at 2:27 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.
> This change implies a significant adaptation for the Go-type / native
> structure-based modeling community I pertain to. Thank you.
> Best Regards,
> Ilaria
> --------
> Dr Ilaria Mereu
> Multiscale Biomolecular Simulation Group
> Karlsruhe Institute of Technology (KIT)
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