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
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
[email protected] http://folding.bmc.uu.se
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