[CP2K-user] [CP2K:16146] Create new trajectory file every n steps during MD

[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

Von: cp2k at googlegroups.com <cp2k at googlegroups.com> Im Auftrag von Matt D
Gesendet: Donnerstag, 28. Oktober 2021 17:55
An: cp2k <cp2k 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
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/e8af0430-8c3d-4068-9342-c203137f7d7an%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/e8af0430-8c3d-4068-9342-c203137f7d7an%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/1193afb40086469c9ee8e3c7e65125f1%40psi.ch.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211029/958e1410/attachment.htm>