[CP2K-user] [CP2K:19939] Hybrids and double hybrids on LUMI

[Sigbjorn Bore]

I have the new CP2K installed now on LUMI (it will be made available once 
tested), and can finally try everything out

I also saw your article J. Chem. Phys. 160, 064116 (2024); doi: 
10.1063/5.0189659. Is it worth testing it for hybrids (no test for water in 
the paper)?

On Monday, February 19, 2024 at 11:24:34 AM UTC+1 Augustin Bussy wrote:

> Yes, they should be up to date. You can also find ADMM-PBE0 bulk water 
> inputs for 4-center and RI-HFX in 
> https://archive.materialscloud.org/record/2023.50, path: 
> RI_HFX/method_scaling
> On 2/19/24 09:55, Sigbjorn Bore wrote:
>
> 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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