[gmx-developers] Prospective research areas of GROMACS

Sabyasachi Sahoo ssahoo.iisc at gmail.com
Mon Sep 21 19:53:22 CEST 2015

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

Thanks in advance.

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