[CP2K-user] [CP2K:19927] Hybrids and double hybrids on LUMI

[Frederick Stein]

>From out last tests, the high-scaling algorithm has a better performance up 
to 128 water molecules. For slightly larger systems, you should try both, 
for significantly larger systems (512 water molecules), the low-scaling 
algorithm is preferrable.

PS: Soon, there will be an announcement for a workshop on these methods in 
a few weeks.

Sigbjorn Bore schrieb am Sonntag, 18. Februar 2024 um 16:07:43 UTC+1:

> Okay! Will try to reach out to lumi about the version, seems like gpu part 
> is changing rapidly, should not be too hard to update it.
>
> Definitely interested, I will try any specific suggestion and report back 
> on performance! I was thinking 64 water molecules for a start.
>
> On Sunday, February 18, 2024, Frederick Stein <f.s... at hzdr.de> wrote:
>
>> Dear Sigbjørn,
>> From the manual, I can tell that the available version is not up-to-date 
>> (The latest release is 2024.1). If I were you, I would just test which 
>> setup is better. The k-point implementation is not compatible with 
>> post-Hartree-Fock methods. It will depend on your systems whether the 
>> low-scaling or the high-scaling implementation of RPA or SOS-MP2 is faster 
>> and whether ADMM and/or RI-HFX is more suitable for your system (You may 
>> combine ADMM with RI-HFX if seems reasonable to you). I can give you 
>> recommendations regarding the high-scaling methods, in case of the 
>> low-scaling methods and RI-HFX, you should consult Augustin Bussy.
>> Best,
>> Frederick
>>
>> Sigbjorn Bore schrieb am Sonntag, 18. Februar 2024 um 10:33:30 UTC+1:
>>
>>> Hi, first, thank you for this awesome software!
>>>
>>> I am planning to run a lot of water single point calculations (forces 
>>> and energies) for water on LUMI-G. I am currently using this installation 
>>> https://lumi-supercomputer.github.io/LUMI-EasyBuild-docs/c/CP2K/#user-documentation. 
>>> This recommends a slightly different setup (6 openMP vs 3 in 
>>> https://pubs.aip.org/aip/jcp/article/158/16/164109/2886896, which I 
>>> understand was done during pilot phase). Is this installation up to date, 
>>> and what is generally the best jobsetup currently?
>>>
>>> Then, to get best performance for hybrids and double hybrids on LUMI, do 
>>> you have any specific recommendations? From 
>>> https://pubs.aip.org/aip/jcp/article/160/6/064116/3263749,  
>>> https://pubs.aip.org/aip/jcp/article/160/6/064116/3263749, 
>>> https://pubs.aip.org/aip/jcp/article/158/16/164109/2886896, and rapid 
>>> developments I am little confused on what I should be running to get 
>>> reasonable numerical accuracy (at each level of theory) for lowest amount 
>>> of cost. So far it seems standard input file (4c) for hybrid functionals 
>>> and use the SOS of 
>>> https://pubs.aip.org/aip/jcp/article/158/16/164109/2886896 for RI-MP2.
>>>
>>>
>>> All the best,
>>> Sigbjørn
>>>  
>>>
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>

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