[gmx-developers] Minimal Gromacs Version

Mark Abraham Mark.Abraham at anu.edu.au
Wed Feb 9 01:42:24 CET 2011

On 9/02/2011 9:07 AM, 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.

Off the cuff, I'd guess there's nothing that's significantly improved 
serial PME in ages. It's also not hard to compile 3.3.3, 4.0.7 and 4.5.3 
to test that assertion :-)


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