[CP2K-user] [CP2K:17102] "Fastest" AIMD simulation settings/parameters

[ASSIDUO Network]

Hi there, I have been running AIMD simulations for about a year now and it 
originally started off really slow, only getting 60 fs per day. In 
particular, I used the NVT ensemble and the Nose-Hoover thermostat. When 
swapping to the Langevin ensemble and adaptive-Langevin thermostat, the 
simulation time improved to 200-600 fs a day. 

I wanted to know what settings/parameters you would suggest to improve the 
speed even further? That is, what are the best settings to choose to get 
the fastest performance?

Key things to keep in mind for my work:
Using GTH-PBE potential and the DZVP-MOLOPT-SR-GTH basis set. Fermi dirac 
smearing must also be used 

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