[gmx-developers] Minimal Gromacs Version

David van der Spoel spoel at xray.bmc.uu.se
Wed Feb 9 08:39:38 CET 2011

On 2011-02-08 23.07, Roland Schulz wrote:
> Hi,
> for benchmarking purposes I require a minimal MD compute kernel with a
> fast serial PME implementation (in C and Open Source). Does someone
> happen to have a GROMACS version laying around, which is just the
> computer kernel plus the minimal required to run (e.g. reading input)?
> If I need to strip it down myself, what version do you recommend to
> start from? Thus at what version did the neighbor-list and PME achieved
> roughly todays performance? My thinking is if I start with an older
> version I have to remove less to obtain a minimal version.
> Thanks
> Roland
> --
> ORNL/UT Center for Molecular Biophysics cmb.ornl.gov <http://cmb.ornl.gov>
> 865-241-1537, ORNL PO BOX 2008 MS6309
How about running the spec benchmark? That has a minimal gromacs, but 
maybe not PME.

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

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