[CP2K-user] [CP2K:21788] Re: Need help regarding well tempered meta-dynamics in cp2k

[Marcella Iannuzzi]

Hello ?

To combine all mid output in single files please add the following print 
section to the mid section 
&PRINT &COLVAR COMMON_ITERATION_LEVELS 3 &EACH MD 1 &END EACH &END COLVAR &
HILLS COMMON_ITERATION_LEVELS 3 &EACH MD 1 &END EACH &END HILLS &END PRINT

Further explanation of the input and output can be found ot
https://www.cp2k.org/exercises:2015_cecam_tutorial:mtd1
and
https://manual.cp2k.org/trunk/methods/sampling/metadynamics.html

Regards
Marcella


On Sunday, August 31, 2025 at 11:54:32 AM UTC+2 kaustubh... at gmail.com wrote:

> Hello, I am trying to break the methane molecule in the Mo2C+KCl molten 
> system.
> I have assigned two collective variables one C-H coordination number and 
> other H-Surface atom coordination number. The metadynamics simulation is 
> running but I am not able to interpret it. I am attaching the input and 
> output metadynlog log please explain the output values and corresponding 
> zeros. And for each step a new file is generated and I need one file like 
> energies which store all step information.
>

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