[gmx-users] Prospective research areas of GROMACS

David van der Spoel spoel at xray.bmc.uu.se
Mon Sep 21 19:28:18 CEST 2015

On 21/09/15 19:09, Sabyasachi Sahoo wrote:
> Dear Gromacs users and developers,
> I am a parallel programming researcher and would like to contribute to
> Gromacs molecular dynamics software by helping to nail down any bottlenecks
> that occur in scaling of the software on multiple CPUs (and probably
> improved performance in exa-scale era.) I am already in process of
> collecting profiling results to identify the phases that can be improved
> (and also for few other MD softwares).
> Hence, I would request all of you to please suggest me some possible areas
> of research, on which we can work on, for better scaling of Gromacs,
> (and/or MD softwares in general.) Going through the official website
> documentation helps me realise that implementing a truly parallel FFT (or
> making it scale better) in Gromacs will be truly helpful. The latest paper
> on Gromacs 5.0 concludes saying an algorithm implementing preempting fine
> grained tasks based on priority can lead to improvements. I am also trying
> to look into it and would want to know your take on this.
> You could also direct me to the link on the website, or any person
> concerned with this. You could also point me to any link in developer zone
> that I might have missed. Any more insight into matter will be really
> appreciated.
> Thanks in advance.
You can start by reposting on the gmx-developers list.
Quite a bit is going on, but surely someone will be able to point to 
something useful you could contribute.
Welcome to the developer crew!

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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