[CP2K-user] [CP2K:20680] Atomic energies

[Jürg Hutter]

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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Jakob Brauer <jakob.brauer.1995 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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