[CP2K:8605] error when restarting an AIMD simulation with periodic efield
ljoly... at gmail.com
Sun Jan 29 22:49:21 UTC 2017
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
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.
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:
> &END vdW_POTENTIAL
> All the best,
> 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
>> ! 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,
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