Thanks for the suggestion! On Mon, Sep 21, 2015 at 10:58 PM, David van der Spoel <sp...@xray.bmc.uu.se> wrote:
> 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. > sp...@xray.bmc.uu.se http://folding.bmc.uu.se > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Yours sincerely, Sabyasachi Sahoo M. Tech - Computational Science Supercomputer Education & Research Center Indian Institute of Science - Bangalore -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.