[CP2K-user] [CP2K:20564] Re: SETUP for AIMD

[Matteo]

Thank you. I tried and it is working very well.
The only problem is that my cluster will kill after 24 hours.
Is there a way to restart the MD run from the same point ?

Il giorno martedì 13 agosto 2024 alle 19:53:28 UTC+2 Michela Benazzi ha 
scritto:

> Perfect! I'd love an update, let me know if things work! Helping others 
> troubleshoot is a good exercise for me also :)
>
> Michela
>
> On Tuesday, August 13, 2024 at 1:46:19 PM UTC-4 Matteo wrote:
>
>> Thank you very much for your suggestions:
>> 1)I will try with DVZP basis set
>> 2)Yes Nose-Hoover is always better
>> 3)I will try Meta GG for example M06_2X was good in my previous 
>> calculations.
>> 4)This is just a mistake GLOBAL is ok for me
>> 5)Ok also this should be good with 50 fs.
>>
>> Il giorno martedì 13 agosto 2024 alle 18:23:57 UTC+2 Michela Benazzi ha 
>> scritto:
>>
>>>
>>> Hi Matteo, I can brainstorm with you :)
>>>
>>> 1) Using double zeta basis sets is good 
>>> 2) Try Nose-Hoover thermostat as well. CSVR can be a bit rough. I work 
>>> with liquid metals (in some ways, similar to ILs) and my simulations 
>>> benefited a lot from switching to N-H. 
>>> 3) Read some literature on MGGA (meta GGA) functionals for XC potential 
>>> and see what you think. I also noticed a vast improvement when I switched 
>>> to that! 
>>> 4) Is there a reason why you are using a MASSIVE thermostat? I am not 
>>> sure what your purpose is, but it means that you are adding a thermal bath 
>>> for every degree of freedom in your system, as opposed to just one for the 
>>> whole system. Do you need to control the temperature/kinetic properties 
>>> separately for subsets of your system? If not, switching to GLOBAL will 
>>> speed up sampling.
>>> 5) The default TIME_CON is 1000 fs. Why don't you test lower values for 
>>> thermo/barostat? e.g. 50 fs.
>>>
>>> Thank you!
>>>
>>> Michela
>>> On Monday, August 12, 2024 at 6:09:14 AM UTC-4 Matteo wrote:
>>>
>>>>  have other two questions about ab-initio MD.
>>>> 1)I have a box with around 200 atoms of a ionic liquid (a cluster of 
>>>> three neutral couples). Which combination of DFT Functional and basis set 
>>>> do you suggest for achiving a fast Ab initio MD to arrive at around 30 ps ?
>>>> 2)How parallelize efficiently CP2K. It is better OpenMP or a 
>>>> combination with MPI ?
>>>> I attach also my setup and I am open to all suggestions.
>>>>
>>>>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/b2fba2ab-0fde-45aa-a249-fb4ed60264een%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240814/01e58eea/attachment.htm>