Comparison between CP2K and Quantum Espresso

David T amazing... at
Wed Feb 8 10:09:15 UTC 2017

Hi Tommaso

as you I am more expert on QE and only recently moved on CP2K.
On my experience CP2K is much more quicker and allows to work with bigger 
systems that planewave code could not afford. On the other hand it is true 
that this is really system depended so the fact that for nano-porous 
material CP2K is more efficient could not be true for other systems.
After having read the inputs a comment I can give to you is that you are 
probably not making a fair comparison. 
I've see you use ultrasoft pseudo which allows a very low cut-off and can 
be "though" as minimal basis-set. So you should probably use some 
corresponding low basis-set in CP2K (for instance a dobule zera instead of 
triple zeta).

Probably more important another thing I can tell you is that I've seen that 
if CP2K is not properly compiled, its performance can be slow. For instance 
my own version with mpi, mkl, libxsmm and elpa is about 30% faster than the 
standard one I found on our cluster. 
Moreover the speediness of the code can be further boosted if you use also 
GPU and hybrid openMP-MPI.

P.S. a curiosity, in QE why are you using a single point shifted from 
gamma? if there is not a major reason using the gamma algorithm on QE can 
accelerate you calc up to 30%
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