[CP2K-user] [CP2K:16154] Create new trajectory file every n steps during MD

[Matt D]

Hi Matthias,

No problem, thanks for getting back to me anyway.

Best wishes,
Matt



On Friday, 29 October 2021 at 14:37:05 UTC+1 Matthias Krack wrote:

> 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
>
>  
>
> *Von:* cp... at googlegroups.com <cp... at googlegroups.com> *Im Auftrag von *Matt 
> D
> *Gesendet:* Donnerstag, 28. Oktober 2021 17:55
> *An:* cp2k <cp... at googlegroups.com>
> *Betreff:* [CP2K:16140] Create new trajectory file every n steps during MD
>
>  
>
> 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
>
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