[CP2K-user] [CP2K:19943] Re: Energies of the atoms of my system

[Nathalie Smith]

Hi, thank you so much for your reply!

I tested to set the input section like this:

&MOTION
  &MD
    &PRINT
      &ENERGY
        FILENAME energy.dat
        &EACH
          MD 1
        &END EACH
      &END ENERGY
    &END PRINT
    [...]
  &END MD
&END MOTION

The output I got was a regular .ener-file with the system energies, not the 
energies of each atom. If anyone has an idea how I can get the energies of 
each atom in my simulation - or if someone knows whether this option is 
simply not implemented in CP2K - I'd love you to let me know.

Best wishes
Nathalie Smith
Muhammad Saleh schrieb am Mittwoch, 21. Februar 2024 um 15:16:57 UTC+1:

> Hi..
>
> You may have to check section CP2K_INPUT / MOTION / MD / PRINT / ENERGY,  
> on CP2K documentation, set FILENAME and EACH. Hope it will help 
>
> Best
> MuS
>
> On Tuesday, February 20, 2024 at 2:26:59 PM UTC+1 Nathalie Smith wrote:
>
>> Hello everyone,
>>
>> I am trying to run a MD simulation and want to print the energies of each 
>> atom, similarly to the force output of MOTION/PRINT/FORCES. Could someone 
>> kindly tell me where to find such an option in CP2K? Thanks in advance!
>>
>> Best wishes,
>> Nathalie Smith
>>
>

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