[CP2K-user] [CP2K:17134] Re: "Fastest" AIMD simulation settings/parameters

ASSIDUO Network lenardcarroll27 at gmail.com
Sun Jun 12 19:06:49 UTC 2022

Just replying to this to bump it higher since I haven't received a response 

On Thursday, June 9, 2022 at 3:38:02 AM UTC+2 ASSIDUO Network wrote:

> 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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