[CP2K-user] [CP2K:12646] Restarting path integral MD simulation (PIGLET)

[Unmesh Mondal]

Thank You for your reply Christoph and apology for the late response.

>which version of CP2K are you using? There has been a bug fix relatively
recently (https://github.com/cp2k/cp2k/pull/359) for the computation of the
>conserved quantity and the primitive estimator in PINT runs. This fix will
be in the upcoming new release v7.1.

I am using Cp2k 7.0 development version.  Yes, I will give the new version
a try and check if the problem is solved.

>How exactly are you restarting your runs? In the plots you attached, it
looks like the thermostat would be reinitialized.

Yes, I also assume the reinitialization of the thermostat takes few steps
to equilibrate hence the sudden jumps (in the plots). I do not observe any
sudden jumps when the simulation is run continuously without any restart.
Regarding the restart, I have the wavefunction restart to use the default
and an external restart file which the code prints at every step. Appending
relevant part of  my initial mail:


>I have incorporated the following tags for restart:
>SCF_GUESS RESTART
>and
>&EXT_RESTART
>  EXTERNAL_FILE ./TPA-1.restart
>&END EXT_RESTART

>and "WFN_RESTART_FILE_NAME" is commented out to use the default as  path
integral simulation generates "2n" (n=number of replicas) number >of
different restart wavefunction files.

Please let me know if you any extra information is needed.

Thanks
Unmesh




On Mon, Dec 16, 2019 at 3:11 PM Christoph Schran <lostphil... at gmail.com>
wrote:

> Dear Unmesh,
>
> which version of CP2K are you using? There has been a bug fix relatively
> recently (https://github.com/cp2k/cp2k/pull/359) for the computation of
> the conserved quantity and the primitive estimator in PINT runs. This fix
> will be in the upcoming new release v7.1.
>
> How exactly are you restarting your runs? In the plots you attached, it
> looks like the thermostat would be reinitialized.
>
> Best, Christoph
>
>
> On Friday, June 7, 2019 at 2:47:02 PM UTC+2, Unmesh Mondal wrote:
>>
>> Dear Thomas,
>>
>> Thank you for your reply. But,
>> EPS_DEFAULT 1.0E-12
>> EPS_SCF 1.0E-7
>> needs to be tightened to reduce drift in constant of motion which I will
>> certainly incorporate . Additionally, what bothers me is the sudden jump at
>> the
>> restart point which dies off in 20-30 steps. I am attaching the zoomed in
>> figure highlighting the area of concern. I don't experience the same with
>> classical nuclei AIMD.
>>
>> Please do correct me if I have misunderstood the suggestion or any
>> concept.
>>
>> Regards,
>> Unmesh
>>
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