Thanks a a lot to you and also to Szilárd for your feedback and encouragement. I am very happy to see that this work is indeed useful especially to developers.
We have no plans to make this into a 'proper' publication. I am not sure how much interested the simulation community would be because, to be honest, I have no overview what has been done in this area (besides the few benchmarks studies I have cited). Thanks again, Hannes. On Thu, 15 Mar 2012 22:02:21 +0100 David van der Spoel <sp...@xray.bmc.uu.se> wrote: > On 2012-03-15 14:37, Hannes Loeffler wrote: > > Dear all, > > > > we proudly announce our third benchmarking report on (large) > > biomolecular systems carried out on various HPC platforms. We have > > expanded our repertoire to five MD codes (AMBER, CHARMM, GROMACS, > > LAMMPS and NAMD) and to five protein and protein-membrane systems > > ranging from 20 thousand to 3 million atoms. > > > > Please find the report on > > http://www.stfc.ac.uk/CSE/randd/cbg/Benchmark/25241.aspx > > where we also offer the raw runtime data. We also plan to release > > the complete joint benchmark suite at a later date (as soon as we > > have access to a web server with sufficient storage space). > > > > We are open to any questions or comments related to our reports. > > > It looks very interesting, and having benchmarks done by independent > researchers is the best way to avoid bias. The differences are quite > revealing, but it's also good that you point to problems compiling > gromacs. Is this going to be submitted for publication somewhere too? > > Thanks for doing this, it must have been quite a job! > > > > > Kind regards, > > Hannes Loeffler > > STFC Daresbury > > -- Scanned by iCritical. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
