[CP2K-user] [CP2K:12903] Output file size issue

Patrick Gono patri... at gmail.com
Fri Feb 21 16:43:07 UTC 2020


Dear Devyesh,

For each quantity to be printed you can specify after how many steps of X
method it should be printed.

For example, if you want to print the MO_CUBE each 10 steps of MD:
&FORCE_EVAL
    &DFT
        &PRINT
            &MO_CUBES
*                &EACH*

*                    MD          10*
*                &END EACH*
            &END MO_CUBES
        &END PRINT
        ...
    &END DFT
    ...
&END FORCE_EVAL

You can read more about the EACH subsection here:
https://manual.cp2k.org/cp2k-6_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MO_CUBES/EACH.html

Moreover, you may want to reduce the PRINT_LEVEL in the GLOBAL section to,
say, LOW, in order to reduce the general amount of data printed out.
Remember to manually switch on the printing of all the required
information, though!

Yours sincerely,
Patrick Gono

On Fri, 21 Feb 2020 at 16:31, Dev Rana <dev.... at gmail.com> wrote:

> Hello,
>
> I'm printing quite a lot of output information - trajectory, velocity,
> force, energy, MO, MO_CUBE, Mulliken, PDOS. This is subsequently making my
> output files massive. Is there a way to split the output file so I can for
> example, get 1 output per 10 MD steps?
>
> Best Regards,
> Devyesh Rana
>
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