[CP2K-user] [CP2K:17058] CPASSERT failed when trying to restart AIMD with periodic efield

[Rajorshi Chattopadhyay]

Hi,
Thanks a lot for your suggestion. Making &RESTART_RTP FALSE under
&EXT_HISTORY solved the problem.

On Thu, 26 May 2022 at 12:27, Jürg Hutter <hutter at chem.uzh.ch> wrote:

> Hi
>
> this is the reason why your job stops:
>
>          ! periodic fields don't work with RTP
>          CPASSERT(.NOT. do_rtp)
>
> If you don't activate RTP, please send your input to further investigate.
> If you want to use RTP, you can have periodic efields with the current
> version of
> the code.
>
> regards
>
> Juerg Hutter
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Rajorshi
> Chattopadhyay <rajorshichat at gmail.com>
> Sent: Wednesday, May 25, 2022 3:05 PM
> To: cp2k at googlegroups.com
> Subject: Re: [CP2K:17034] CPASSERT failed when trying to restart AIMD with
> periodic efield
>
> Hello,
> Sorry for missing out on this important information. Here is the full
> error:
>
>
> *******************************************************************************
>  *   ___
>      *
>  *  /   \
>     *
>  * [ABORT]
>      *
>  *  \___/                             CPASSERT failed
>     *
>  *    |
>     *
>  *  O/|
>     *
>  * /| |
>     *
>  * / \
> cp_control_utils.F:431 *
>
>  *******************************************************************************
>
>
>  ===== Routine Calling Stack =====
>
>             2 qs_init_subsys
>             1 CP2K
>
> On Wed, 25 May 2022 at 14:04, Jürg Hutter <hutter at chem.uzh.ch<mailto:
> hutter at chem.uzh.ch>> wrote:
> Hi
>
> there should be important information printed together with the CPASSERT
> failure.
> Can you provide this, so we get a hint on the source of the problem?
>
> regards
>
> Juerg Hutter
>
> ________________________________________
> From: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com> <
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of
> Rajorshi Chattopadhyay <rajorshichat at gmail.com<mailto:
> rajorshichat at gmail.com>>
> Sent: Wednesday, May 25, 2022 10:58 AM
> To: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>
> Subject: [CP2K:17027] CPASSERT failed when trying to restart AIMD with
> periodic efield
>
> Hello all,
>
> I am trying to run an AIMD simulation to calculate wannier centers in the
> presence of an external electric field (cp2k version 9.1.0). I equilibrate
> the system (in the presence of the efield) and then use the .restart and
> .wfn files to run a production simulation. However, during the production
> run, I encounter the 'CPASSERT failed' error. Here are the important
> sections of the input file for production simulation:
>
> &EXT_RESTART
>   RESTART_FILE_NAME Water_amb_Bulk_efield-1.restart
> &END EXT_RESTART
>
> &DFT
>       BASIS_SET_FILE_NAME ./BASIS_MOLOPT
>       POTENTIAL_FILE_NAME ./GTH_POTENTIALS
>   &MGRID
>       CUTOFF 280
>       REL_CUTOFF 40
>       NGRIDS 5
>   &END MGRID
>   &SCF
>      SCF_GUESS RESTART
>      MAX_SCF 1000
>      &OT
>         MINIMIZER DIIS
>         PRECONDITIONER FULL_SINGLE_INVERSE
>      &END OT
>   &END SCF
>
>   &PERIODIC_EFIELD
>      INTENSITY 5.0E-3
>      POLARISATION 1.0 0.0 0.0
>   &END PERIODIC_EFIELD
>   &LOCALIZE
>      METHOD CRAZY
>      EPS_LOCALIZATION 1.0E-8
>      MAX_ITER 2000
> &PRINT
>         &MOLECULAR_DIPOLES
>          PERIODIC TRUE
>          &EACH
>           MD 2
>          &END EACH
>         &END MOLECULAR_DIPOLES
>        &WANNIER_CENTERS
>             IONS+CENTERS
>             FILENAME =water_wannier.xyz<http://water_wannier.xyz><
> http://water_wannier.xyz>
>             &EACH
>                MD 2
>             &END EACH
>        &END WANNIER_CENTERS
>      &END PRINT
>   &END LOCALIZE
>   &XC
>      &XC_FUNCTIONAL BLYP
>      &END XC_FUNCTIONAL
>      &XC_GRID
>        XC_DERIV NN10_SMOOTH
>        XC_SMOOTH_RHO NN10
>      &END XC_GRID
>      &VDW_POTENTIAL
>          DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>          &PAIR_POTENTIAL
>               TYPE DFTD3
>               PARAMETER_FILE_NAME dftd3.dat
>              REFERENCE_FUNCTIONAL BLYP
>          &END PAIR_POTENTIAL
>      &END VDW_POTENTIAL
>     &END XC
>     &PRINT
>      &MOMENTS
>       PERIODIC TRUE
>       FILENAME = moment.out
>       &EACH
>         MD 2
>       &END EACH
>      &END MOMENTS
>     &END PRINT
>    &END DFT
>
> When I use the same script but without the &PERIODIC EFIELD part, this
> problem is solved. Can you give some suggestions to get over this issue ?
>
> Thanking you in advance
>
>
>
>
> --
> With Regards,
> Rajorshi Chattopadhyay,
> PhD Researcher in Mineralogy/Crystallography,
> Institut für Geologie und Mineralogie,
> Universität zu Köln, Germany
>
>
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> --
> With Regards,
> Rajorshi Chattopadhyay,
> PhD Researcher in Mineralogy/Crystallography,
> Institut für Geologie und Mineralogie,
> Universität zu Köln, Germany
>
> ​
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-- 
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany

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