[CP2K-user] [CP2K:20668] Re: Energies of the atoms of my system

[Nathalie Smith]

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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