[gmx-developers] Prospective research areas of GROMACS

Szilárd Páll pall.szilard at gmail.com
Thu Oct 1 17:44:51 CEST 2015

There are some (relatively) low-hanging fruit development possibilities
related to heterogeneous architectures and low-level communication
libraries that require extensive technical knowledge, but perhaps less
algorithmic and application-specific insight.

If you have experience with & interest in these topics, we could discuss
further details.



On Mon, Sep 21, 2015 at 7:52 PM, Sabyasachi Sahoo <ssahoo.iisc at gmail.com>

> Dear Gromacs 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.
> --
> Yours sincerely,
> Sabyasachi Sahoo
> Supercomputer Education & Research Center
> Indian Institute of Science - Bangalore
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