[CP2K:5120] Re: how to improve CP2K scaling for small systems

labicia lab... at yahoo.it
Mon Mar 31 09:08:23 UTC 2014

Please, find attached the requested file.

If you have the chance, it will be good to see the scaling per core.

But even more interesting it would be to see the scaling per memory 
channel, keeping the number of cores fixed to the maximum available. This 
is a bit more tricky, though, and requires physical access to the computer 
1) Remove all RAM banks apart from the ones belonging to channel 1. At this 
point, the amount of RAM available (in channel 1) becomes the limiting 
factor to launch the ZIF8 simulation. If needed, one has to decrease the 
CUTOFF until the simulation can be performed, and store its timing.
2) Populate also the RAM second channel and repeat the simulation.
3) Do the same for channel 3 and then for channel 4.

It will be interesting to see how the timing evolves.

Thanks a lot,
Marco and Andrea
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