[CP2K-user] [CP2K:17568] CPASSERT failed

[Mohammad Izadi]

Hi Matthias
*, *

Many thanks for the reply.
Therefore, it seems I must change the PRECONDITIONER keyword, I am
wondering which keyword is better for my system (water + NO molecules) and
also it avoids the error.

Best wishes,
Mohammad

On Mon, Aug 29, 2022 at 12:45 PM Krack Matthias (PSI) <matthias.krack at psi.ch>
wrote:

> Hi Mohammad
>
>
>
> The current CP2K release 2022.1 prints in that case the more informative
> error message: “PRECONDITIONER FULL_ALL is not compatible with ROTATION.”
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *From: *"cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of
> Mohammad Izadi <izadi0511 at gmail.com>
> *Reply to: *"cp2k at googlegroups.com" <cp2k at googlegroups.com>
> *Date: *Sunday, 28 August 2022 at 06:42
> *To: *"cp2k at googlegroups.com" <cp2k at googlegroups.com>
> *Subject: *[CP2K:17561] CPASSERT failed
>
>
>
> Dear CP2K developers,
>
>
>
> I have got the frequent error called "*CPASSERT failed*", I have gone
> through the discussions within the group to find solution but I could not
> solve the error! Whenever I remove the NO radical from the system and make
> comment some relative lines in input file it dose work properly for pure
> water. In- and output files are attached for both of the systems. I am
> using version 5.1of cp2k. I highly appreciate any help.
>
>
>
>
>
>
> *******************************************************************************
>  *   ___
>     *
>  *  /   \
>      *
>  * [ABORT]
>     *
>  *  \___/                             CPASSERT failed
>      *
>  *    |
>      *
>  *  O/|
>      *
>  * /| |
>      *
>  * / \
>  qs_scf.F:785 *
>
>  *******************************************************************************
>
>
>  ===== Routine Calling Stack =====
>             6 init_scf_loop
>             5 scf_env_do_scf
>             4 qs_energies
>             3 qs_forces
>             2 qs_mol_dyn_low
>             1 CP2K
>
>
>
>
>
>
>
> Best regards,
>
> Mohammad Ebrahim Izadi
>
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