[gmx-developers] FLOP accounting in Gromacs 4.6

Carsten Kutzner ckutzne at gwdg.de
Mon Sep 16 10:10:46 CEST 2013


can I use the Mega-Flops accounting at the end of the md.log file to
calculate how much of the theoretical peak performance of a processor
Gromacs is using? I understand that Flops used in communication are
not counted, so the accounting will give me a lower estimate.

At what percentage of the theoretical peak performance will Gromacs 4.6
typically run using the Verlet kernels and PME (let's say we have a 
big MD system)? 

Do I have to divide the reported Flops by two when running single precision?


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