[CP2K-user] [CP2K:19608] Time of Diagonalization/OT steps increases with simulation time

Benedikt Schier benedikt.schier at gmail.com
Thu Nov 30 16:36:06 UTC 2023


Dear cp2k community, 

I am performing AIMD simulations and I observed the behaviour that the time 
per diagonalization step and (for a different simulation setup) the time 
per OT step is increasing with the simulation time. I attached two plots to 
show this. 
Is this an expected behaviour or could it be related to wrong simulation 
settings or the lack of storage space? 
I also attached one example input file but this behaviour occured with 
several settings and input files (which where somewhat similar to the 
attached one).

With kind regards, 

Benedikt Schier

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