[CP2K-user] [CP2K:19328] Extracting Atomic Forces from XYZ Trajectories in CP2K

[riccardo piombo]

Dear Victor,

The problem is the following:
We already have our MD trajectories but we (unfortunately) made a mistake
and we didn't ask cp2k to print the Atomic forces in the way you explained.
Since the trajectories are very long (hundreds of picoseconds and for
several huge supercells) and now we don't have any computational time
available, I'm wondering to compute the Atomic forces from scratch by
coding a program able to do that.
To that aim,  I Need to know the integration algorithm implemented. Since
cp2k is so huge I'm looking for some guidance.

Thanks for your reply.
Best regards,

Riccardo Piombo

Il lun 9 ott 2023, 18:04 Victor Volkov <volkovskr at gmail.com> ha scritto:

> Hello Riccardo:
>
> I did not have problems to print atomic forces while working with xyz and
> velocities.
> I used the following instructing in the MOTION section under PRINT
>
> &MOTION
>   &PRINT
>
>   &FORCES ON
>       &EACH
>         MD 1
>       &END EACH
>       FILENAME =force.xyz
>     &END FORCES
>
>   &END PRINT
> &END MOTION
>
> Hope this would help.
> Victor
>
>
>
> On Mon, Oct 9, 2023 at 6:54 PM riccardo piombo <riccardo.piombo at gmail.com>
> wrote:
>
>> Dear CP2K Community,
>>
>> We have encountered a challenge while working with MD trajectories in XYZ
>> format. Specifically, we have trajectories containing atomic positions and
>> velocities for each frame, but unfortunately, we do not have the
>> corresponding atomic forces.
>>
>> In theory, it is possible to calculate atomic forces based on atomic
>> positions and velocities. However, we are unsure about the specific
>> algorithm and where it can be found within the CP2K codebase.
>>
>> We are reaching out to the community to inquire if anyone can provide
>> guidance on:
>>
>>    1. 1. Locating the algorithm or module responsible for calculating
>>    atomic forces within CP2K.
>>    2. 2. Assessing the feasibility of extracting atomic forces from our
>>    XYZ trajectories in a reasonably short amount of time.
>>
>> Any assistance or insights on this matter would be greatly appreciated.
>> We understand that this may be a non-trivial task, but we are hopeful that
>> the CP2K community's expertise can help us navigate this challenge.
>>
>> Thank you in advance for your support and expertise.
>>
>> Best regards Riccardo Piombo
>>
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