[gmx-users] Prospective research areas of GROMACS

[David van der Spoel]

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