[gmx-users] Apples-to-Apples comparison for dpcc benchmark

[Nathan Moore]

I want to make sure that I understand the meaning of the GROMACS benchmarks.

When I look at the logfile from a 32processor dpcc run, I see the
following text near the end of the file:


        M E G A - F L O P S   A C C O U N T I N G
...
               NODE (s)   Real (s)      (%)
       Time:   1464.000   1464.000    100.0
                       24:24
               (Mnbf/s)   (GFlops) (ps/NODE hour) (NODE hour/ns)
Performance:     79.584      2.878     24.590     40.667


Do I understand correctly that the number to compare is total ps/day,
24.590 ps/Node-hour * 24 hours/day * 32 processors = 18,888 ps/day ?

Additionally, the published parallel dpcc benchmarks use single precision
and grompp options -sort and -shuffle, 5000 timesteps?  Are there any
other optimization options I should be aware of when making a comparison?

Best Regards,

Nathan Moore
University of Minnesota