[gmx-developers] Minimal Gromacs Version

[Erik Lindahl]

Hi,

> 
> Where can I get the SPEC benchmark version (besides from SPEC)? Is this minimal version also available under GPL?

First: You absolutely _don't_ want to use the SPECbench version for any benchmarks that should be representative of current (or past) Gromacs. That was a project we did more than 5 years ago, and the point was simply to create a benchmark to test modern architectures and compiler designs for particle-interaction type codes.

According to SPEC rules, *all* machine-specific optimization had to be disabled, including assembly kernels and our custom 1/sqrt(x) functions. For the same reason I don't think we used PME (since we wanted to test particle interaction workloads, not FFTs), but I don't remember.

If you are anyway interested, have a look in ftp://ftp.gromacs.org/pub/specbench/ . It's not the official SPEC distribution, but the codebase we used for it.

Cheers,

Erik


--
Erik Lindahl <erik at kth.se>
Professor of Theoretical & Computational Biophysics
Department of Theoretical Physics & Swedish e-Science Research Center
Royal Institute of Technology, Stockholm, Sweden
Tel: +46855378029 Cell: +46703844534