[CP2K-user] [CP2K:15254] .ener print

Lenard Carroll lenardc... at gmail.com
Wed Apr 28 06:09:48 UTC 2021


The thing is I changed my timestep to 20 fs, but it still outputs every 2
fs.

On Wed, Apr 28, 2021 at 8:06 AM Fabian Ducry <fabia... at gmail.com> wrote:

> Hi,
>
> You are looking for the MOTION%MD%PRINT%ENERGY%EACH section (
> https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/MOTION/MD/PRINT/ENERGY/EACH.html).
> By default the information is printed every step so I assume your timestep
> is 2 fs. For printing at every 10th step set MD 10.
>
> Cheers,
>
> Fabian
> On 28.04.2021 07:54, ASSIDUO Network wrote:
>
> Hi there, I hope you all are well.
>
> Could you please help me set up a printing of the energy/temperature to
> the .ener file during an AIMD run? Currently it prints it every 2 fs, but I
> want it to happen only every 20 fs. I'm struggling to find the keywords for
> it. --
> 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 cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/0c84fa26-6c84-46f6-8a69-99b6e23ce4ben%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/0c84fa26-6c84-46f6-8a69-99b6e23ce4ben%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 cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/f9f71219-a79d-e7ff-0685-7f3c08952639%40gmail.com
> <https://groups.google.com/d/msgid/cp2k/f9f71219-a79d-e7ff-0685-7f3c08952639%40gmail.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210428/9d929b10/attachment.htm>


More information about the CP2K-user mailing list