[gmx-developers] Minimal Gromacs Version
roland at utk.edu
Wed Feb 9 16:12:10 CET 2011
On Wed, Feb 9, 2011 at 2:39 AM, David van der Spoel <spoel at xray.bmc.uu.se>wrote:
> On 2011-02-08 23.07, Roland Schulz wrote:
>> 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.
>> 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.
Where can I get the SPEC benchmark version (besides from SPEC)? Is this
minimal version also available under GPL?
> 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
> gmx-developers mailing list
> gmx-developers at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the www interface
> or send it to gmx-developers-request at gromacs.org.
ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-developers