[CP2K:1332] Re: orbitals restart history

Ondrej Marsalek ondrej.... at gmail.com
Thu Sep 11 13:54:28 CEST 2008


thanks, 2 small typos, but it produces the result that i wanted. this
is the version that gets parsed correctly:

            &PRINT
                &RESTART
                    LOG_PRINT_KEY T
                    FILENAME wfn_history
                    BACKUP_COPIES 0
                    &EACH
                        MD 1
                        QS_SCF 0
                    &END EACH
                    ADD_LAST NUMERIC
                    COMMON_ITERATION_LEVELS 1
                 &END RESTART
                 &RESTART_HISTORY OFF
                 &END RESTART_HISTORY
            &END PRINT

however, seeing that it can be achieved this way, the original
question still remains: how do you use the RESTART_HISTORY section and
what is it good for. the description in the input manual is an exact
description of my original intent:

"Dumps unique MO restart files during the run keeping all of them."

i have also a related question: i would like to use the restart file
together with a reference trajectory for a "replay" (and calculation
of things that were not calculated in the original run, obviously).
the idea is that the saved wfn would be used for each step, without
any further scf iterations. is there a way to do that?

regards,
ondrej marsalek


On Wed, Sep 10, 2008 at 16:27, Laino Teodoro <teodor... at gmail.com> wrote:
>
>             &PRINT
>                 &RESTART
> # this is just for logging
>                     LOG_PRINT_KEY T
>                     FILENAME wfn_history
> # you don't need backup_copies if you use a proper
> common_iteration_level
>                     BACKUP_COPIES 0
>                     &EACH
> # this subsection is self-explicative
>                         MD 1
>                         QS_SCF 0
>                     &END EACH
> # this asks to write the restart file once the iteration cycle is
> identified as the last one (converged WFN)
>                     ADD_LAST NUMERIC
> # this will give a full set of restart files labelled according the
> MD step.
>                     COMMON_ITERATION_LEVEL 1
>                 &END RESTART_HISTORY
> # you don't need the restart_history
>                 &RESTART_HISTORY OFF
>                 &END
>             &END PRINT
>
> of course try it  (didn't test it .. but should be ok)
> for more information please have a look at:
>
> __ROOT__%FORCE_EVAL%DFT%SCF%PRINT%RESTART
>
> teo
>
> On 10 Sep 2008, at 16:21, Ondrej Marsalek wrote:
>
>> hi,
>>
>> i can't figure out how to use the setting
>>
>> __ROOT__%FORCE_EVAL%DFT%SCF%PRINT%RESTART_HISTORY
>>
>> could you please help me? i attach a sample input file in which i try
>> to use it. the expected result is a set of orbital restart files (a
>> converged one for each md step) in the working directory. the actual
>> result is no files with the requested filename at all. there is the
>> default wfn restart with 3 backups, which is obviously not what i
>> wanted.
>>
>> thanks for any hints,
>> ondrej
>>
>> >
>> <dimer.inp>
>
>
> >
>



More information about the CP2K-user mailing list