.ener print

[ASSIDUO Network]

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.

[Fabian Ducry]

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. --
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[Lenard Carroll]

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

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/f9f71219-a79d-e7ff-0685-7f3c08952639%40gmail.com.

[Fabian Ducry]

If the timestep is 20 fs, cp2k does not even have any information every
2 fs that it could print. Could you please attach the input and output
of the simulation in question?

[Lenard Carroll]

Nevermind. I see it didn't print the next 20 fs before I posted this post. It's sorted now.