Create new trajectory file every n steps during MD

[Matt D]

Hi everyone,

Is there a keyword to control the size of a "*-pos-1.xyz" output trajectory of an MD run?

I would like to CP2K to write a new file every n steps of the run, rather than continually appending the trajectory files as they get quite big.

Thanks!

Best wishes,

Matt

[Krack Matthias (PSI)]

Hi Matt

 

Such an automatic feature is not implemented in CP2K. You can rename the file after each run to avoid too large files and CP2K will continue to write to a new file for the next run.

 

Matthias

 

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[Matt D]

Hi Matthias,

No problem, thanks for getting back to me anyway.

Best wishes,

Matt