[CP2K-user] [CP2K:21789] Re: Need help regarding well tempered meta-dynamics in cp2k

[Kaustubh Pathak]

Thank you for the suggestion. Just one more doubt how to interpret the
colvar  metadynlog file because it comes without and headers. And after
this runs should I do anything else to ensure the methane breaks to CH3 and
H.

On Mon, 1 Sept 2025, 15:50 Marcella Iannuzzi, <marci.akira at gmail.com> wrote:

> 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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