[CP2K-user] [CP2K:20668] Re: Energies of the atoms of my system
Nathalie Smith
nathaliesmith26 at gmail.com
Mon Sep 9 14:38:34 UTC 2024
Hi,
if I remember correctly, I also had problems with the output, but I don't
know what the exact problem was anymore.
Best wishes,
Nathalie
Jakob Brauer schrieb am Montag, 9. September 2024 um 12:42:29 UTC+2:
> Dear all and dear author,
>
> Did the Input suggetions with " FORCE_EVAL / PROPERTIES / ATOMIC ENERGY
> .TRUE." work for you? If so, would you mind sharing your input as an
> example?
>
> I am also trying to run an AIMD simulation and would like to print the
> atomic forces and energies too. When I use the block:
> &PROPERTIES
> &ATOMIC
> ENERGY TRUE
> &END ATOMIC
> &END PROPERTIES
>
> the calculation the SCF converges fine and the atomic forces are printed
> for the first timestep but then the job crashes with the error:
>
> *******************************************************************************
> * ___
> *
> * / \
> *
> * [ABORT]
> *
> * \___/ CPASSERT failed
> *
> * |
> *
> * O/|
> *
> * /| |
> *
> * / \
> force_env_methods.F:430 *
>
> *******************************************************************************
>
>
> ===== Routine Calling Stack =====
>
> 2 qs_mol_dyn_low
> 1 CP2K
>
> This behavior does not seem to be dependent on the basisset (I tested it
> for DZVP and TZVP MOLOPT) or on the CP2K version (I tested it with the
> 2023.1, 2023.2 and 2024.1 versions).
>
> I hope this is the right place for this question, otherwise I will open a
> new topic.
> Thanks in advance!
> Jakob
>
> Nathalie Smith schrieb am Dienstag, 27. Februar 2024 um 13:34:39 UTC+1:
>
>> Hi,
>>
>> Thank you so much for your answer and the explanation!
>>
>> Best wishes
>> Nathalie Smith
>> Jürg Hutter schrieb am Mittwoch, 21. Februar 2024 um 17:17:01 UTC+1:
>>
>>> Hi
>>>
>>> atomic energies are not uniquely defined in QM calculations. They are
>>> not
>>> real observables and are usually not considered.
>>> However, there is a simple atomic energy decomposition available in CP2K
>>> that works for QM systems using Mulliken populations and some other
>>> CP2K specific assumptions for the energy decomposition. You can
>>> get it with
>>>
>>> FORCE_EVAL / PROPERTIES / ATOMIC ENERGY .TRUE.
>>>
>>> No warenty that the numbers are of any real use.
>>>
>>> regards
>>> JH
>>>
>>> ________________________________________
>>> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of
>>> Nathalie Smith <nathali... at gmail.com>
>>> Sent: Wednesday, February 21, 2024 4:46 PM
>>> To: cp2k
>>> Subject: [CP2K:19943] Re: Energies of the atoms of my system
>>>
>>> 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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>>>
>>
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