[CP2K-user] [CP2K:18896] NVT Cons Qty increase in simple test

[Corrado Bacchiocchi]

Hi everyone,

sorry for bringing back an issue with the Cons Qty, I hope it can be useful.

I wanted to test a MD run at PM6 level and I started with the exercise 
available at

https://www.cp2k.org/exercises:common:ensemble

I modified the original input to perform an NVE run at PM6 level (file 
nve.inp) and even if the energy is probably not fully equilibrated, the 
Cons Qty is quite constant (see nve_ener.gif).

Using the NVE run restart file I then tested an NVT run at PM6 level 
performing a short equilibration and then a longer run (file nvt.inp) that 
appears to be fairly equilibrated (see nvt_ener.gif) but unfortunately the 
Cons Qty keeps drifting.

I am probably making some obvious mistake and I kindly ask for any help or 
suggestion

Thank you very much for your kind attention
Corrado

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