[CP2K-user] Standard diagonalization with GPU

Omar Abou El Kheir o.abou... at campus.unimib.it
Wed May 5 14:40:12 UTC 2021

Hi All, 
I have started to use CP2k with GPUs recently. I have observed an important 
speed up with the OT diagonalization. However, when I use the standard 
diagonalization I observe a slowdown. Just to give you some numbers with 
one step of the wavefunction with OT takes on average 0.7 s while with the 
standard diagonalization it takes around 32 s (with the same system).
I was wondering whether this was an installation issue or it is just that 
standard diagonalization does not benefit the GPUS. 

Thanks in advance and best regareds, 
Doctoral student Omar Abou El Kheir
Department of Materials Science
Universita' degli Studi di Milano - Bicocca
Via R. Cozzi 55, Milano, *Italy*

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