[CP2K:8605] error when restarting an AIMD simulation with periodic efield

Laurent Joly ljoly... at gmail.com
Sun Jan 29 23:49:21 CET 2017


Dear Ali,

In the example I sent, I put the maximum number of SCF iteration to 1
in order to make it fast, but in my original simulation the SCF was
converged and the same error occurred anyway.

The error also occurs with a standard PBE functional, see the new
example enclosed.

I can run a long AIMD run with periodic efield without problem, it's
only when I try to start a new simulation by using a restart file from
a previous simulation that the error discussed in my previous mail
occurs, during the tests at the very beginning.

Best regards,
Laurent

2017-01-29 20:20 GMT+01:00 Ali KACHMAR <ali.kac... at gmail.com>:
> Dear Laurent,
>
> looking at the output files I spot :
> *** WARNING in qs_scf.F:467 :: SCF run NOT converged ***
>
>
> could you please give it a try with MAX_SCF 10 cycle and CUTOFF 400.
>
> If the above test doesn't work, can you please do the same test by
> commenting the section:
> &vdW_POTENTIAL
>  &END vdW_POTENTIAL
>
>
> All the best,
> Ali
>
>
> On Sun, Jan 29, 2017 at 8:14 PM, Laurent Joly <ljoly... at gmail.com> wrote:
>>
>> Dear all,
>>
>> I've been trying to run AIMD simulations using the PERIODIC_EFIELD section
>> (I'm using CP2K 4.1 compiled with gfortran and ACML). The first simulation
>> goes fine, but when I try to restart the simulation I get this error:
>>
>>  CPASSERT failed  in  cp_control_utils.F:354
>>
>> Looking into the source code, the test failing concerns real time
>> propagation:
>> ! periodic fields don't work with RTP
>>          CPASSERT(.NOT. do_rtp)
>>
>> but apart from adding a restart section at the beginning of the input file
>> I didn't change anything, and in particular I didn't (willingly) changed the
>> RTP parameters.
>>
>> Please find enclosed a simple example that reproduces the problem, with
>> input and ouput files (folder 1 is the first simulation that works, folder 2
>> is the one that fails).
>>
>> Is there something I could do to avoid this error?
>>
>> Best regards,
>> Laurent
>>
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-- 
Laurent JOLY

Institut Lumière Matière - Université Lyon 1
Campus de la Doua, bâtiment Brillouin
43 bd du 11 novembre 1918
69622 Villeurbanne Cedex, France

Tél: 04 724 326 11 - Fax: 04 724 326 48
Web: http://ilm-perso.univ-lyon1.fr/~ljoly/
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