CPASSERT failed

[Mohammad Izadi]

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

[Krack Matthias (PSI)]

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

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[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

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ED4FD08C-B14A-4C37-8567-13F35765D812%40psi.ch.

[Mohammad Izadi]

Hi Matthias,

I have chosen the FULL_KINETIC keyword and it does work properly. Let's get the results.





Best wishes,


Mohammad


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

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ED4FD08C-B14A-4C37-8567-13F35765D812%40psi.ch.