[CP2K-user] [CP2K:20689] Atomic energies

[Jakob Brauer]

Dear Mr. Hütter,

thanks for your support, with the PBE-D3 functional the CP2K version indeed 
was the issue.
With the 2024.1 version the input runs without problem.

Kind regards
Jakob

Jürg Hutter schrieb am Dienstag, 10. September 2024 um 15:00:56 UTC+2:

> Hi
>
> I can run your input (slightly adapted, but essentially the same) without 
> problems.
>
> Potential energy (Atomic): -867.8891545970548
> Potential energy (Total) : -867.8891476822960
> Difference : 0.0000069147588
>
> This is the current TRUNK version (similar to 2024.3) with the Gnu 
> compiler.
>
> If you want to make a quick check, use a smaller system with the same 
> options and run
> it with your current version and with a precompiled new version. (
> https://github.com/cp2k/cp2k/releases/tag/v2024.2)
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Jakob 
> Brauer <jakob.br... at gmail.com>
> Sent: Tuesday, September 10, 2024 2:34 PM
> To: cp2k
> Subject: Re: [CP2K:20683] Atomic energies
>
> Dear Mr. Hütter,
>
> Thanks a lot for the quick reply. I now understand the error.
>
> Following your advice I switched from the rev-vdW-DF2 functional to 
> PBE-D3. Again I end up with the same error and a difference of around 70 
> Hartree between the sum of atomic energies and the total energy. Removing 
> the D3 correction does not affect the outcome (see attached inputs and log 
> files) in both cases the difference stays the same. I suspected that the 
> periodicity might be an issue, so I tried the input (with the piosson 
> wavelet solver) on a molecule in the gasphase but the issue remains, the 
> sum of atomic energies is less (well, a smaller negative number) than the 
> total energy.
>
> Is there documentation for which kind of methods this is available?
>
> Kind regards and best wishes
> JaBr
>
> Jürg Hutter schrieb am Dienstag, 10. September 2024 um 11:38:56 UTC+2:
> Hi
>
> atomic energies are not implemented with all features available. If at the 
> end
> of the calculation the sum of atomic energies is not equal to the 
> calculated
> total energy, CP2K will stop with the error message you see.
> In your case, the nonlocal vdW functional is the problem. Atomic energies 
> for
> these types of functionals are not available.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Jakob 
> Brauer <jakob.br... at gmail.com>
> Sent: Tuesday, September 10, 2024 10:32 AM
> To: cp2k
> Subject: [CP2K:20679] Atomic energies
>
> Dear all,
>
> I want to run an AIMD simulation and have the forces of the atoms and the 
> atomic energies printed at each MD step. To do that I am using the input 
> section:
> &FORCE_EVAL
> ...
> &PROPERTIES
> &ATOMIC
> ENERGY TRUE
> &END ATOMIC
> &END PROPERTIES
> ...
> &END FORCE_EVAL
>
> The AIMD runs smoothly without the properties block I showed above. When I 
> add this properties block, the calculation fails after the first SCF is 
> coverged and the atomic forces are printed with "CPASSERT failed". The last 
> thing that is printed after the atomic forces is:
> Potential energy (Atomic): -797.3284106239240
> Potential energy (Total) : -868.7310139775017
> Difference : 71.4026033535777
>
>
> *******************************************************************************
> * ___ *
> * / \ *
> * [ABORT] *
> * \___/ CPASSERT failed *
> * | *
> * O/| *
> * /| | *
> * / \ force_env_methods.F:430 *
>
> *******************************************************************************
>
>
> ===== Routine Calling Stack =====
>
> 2 qs_mol_dyn_low
> 1 CP2K
>
> I have attached my input, the xyzfile and the logfile. The problem seems 
> to be version independent, since I have tested it with version 2023.1, 
> 2023.2 and 2024.1.
>
> Any help would be greatly appreciated!
> Best wishes and kind regards
> Jakob
>
>
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