[CP2K-user] [CP2K:19930] Hybrids and double hybrids on LUMI

[Sigbjorn Bore]

Thank both of you! I saw the 4c did better in one of the papers indeed. 
Would you happen to have specific inputs I can try out? Are the ones in 
benchmark (GitHub) and supplementary materials up to date?

PS. I have initiated a ticket to update cp2k LUMI. 

On Monday, February 19, 2024 at 9:23:46 AM UTC+1 Augustin Bussy wrote:

> Hi Sigbjørn,
>
> I will add to Frederick's answer concerning the HFX part of your 
> calculations. RI-HFX is only more performant for molecules and medium size 
> solid state systems. For water, my experience has shown that using the 
> initial 4-center implementation is always faster, especially if ADMM is 
> also used.
>
> Best,
>
> Augustin
> On 2/18/24 17:47, Frederick Stein wrote:
>
> 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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