[CP2K-user] [CP2K:20672] Re: LiCl is running slower than KCl

['Debmalya Ray' via cp2k]

Is your convergence for LiCl worse than KCl? I found systems containing Na
and Mg converges slower and needs higher cutoff.

On Mon, Sep 9, 2024 at 12:02 PM Hung Nguyen <hungnguyen.iowa at gmail.com>
wrote:

> Dear Frederick,
>
> I am using TZVP basis set. I am also applying ADMM.
> I attached input files I am using.
> Best,
>
> Hung
>
> On Monday, September 9, 2024 at 10:52:26 AM UTC-5 Frederick Stein wrote:
>
>> Dear Hung,
>> What basis sets are you using? Do you apply ADMM?
>> Best,
>> Frederick
>>
>> Hung Nguyen schrieb am Montag, 9. September 2024 um 17:47:00 UTC+2:
>>
>>> Dear CP2K community,
>>>
>>> I am running PBE0-D3 (50% HFX exchange) on several molten salt systems
>>> and I found that LiCl system is running much slower than KCl (I used
>>> identical input files for them, except coordinate-related information).
>>> The following is HFX information the log file reports:
>>> For LiCl:
>>>
>>>   HFX_INFO| Replica ID:
>>>       1
>>>
>>>   HFX_INFO| FRACTION:
>>> 0.5000000000
>>>
>>>   HFX_INFO| Interaction Potential:
>>> TRUNCATED
>>>
>>>   HFX_INFO| Cutoff Radius [angstrom]:
>>> 6.0000000000
>>>
>>>   HFX_INFO| EPS_SCHWARZ:
>>> 1.0E-06
>>>
>>>   HFX_INFO| EPS_SCHWARZ_FORCES
>>> 1.0E-06
>>>
>>>   HFX_INFO| EPS_STORAGE_SCALING:
>>> 1.0E+00
>>>
>>>   HFX_INFO| NBINS:
>>>       64
>>>
>>>   HFX_INFO| BLOCK_SIZE:
>>>       4
>>>
>>>   HFX_INFO| NUMBER_OF_SHELLS:
>>>     AUTO
>>>
>>>   HFX_INFO| Number of periodic shells considered:
>>>       -1
>>>
>>>   HFX_INFO| Number of periodic cells considered:
>>>       27
>>>
>>>   HFX_MEM_INFO| Est. max. program size before HFX [MiB]:
>>>     973
>>>
>>>   HFX_MEM_INFO| Number of cart. primitive ERI's calculated:
>>> 1492589796730
>>>
>>>   HFX_MEM_INFO| Number of sph. ERI's calculated:
>>> 1180851126208
>>>
>>>   HFX_MEM_INFO| Number of sph. ERI's stored in-core:
>>> 1180851126208
>>>
>>>   HFX_MEM_INFO| Number of sph. ERI's stored on disk:
>>>       0
>>>
>>>   HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:
>>>       0
>>>
>>>   HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]:
>>>   891545
>>>
>>>   HFX_MEM_INFO| Whereof max-vals [MiB]:
>>>   30785
>>>
>>>   HFX_MEM_INFO| Total compression factor ERI's RAM:
>>>   10.11
>>>
>>>   HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]:
>>>       0
>>>
>>>   HFX_MEM_INFO| Total compression factor ERI's disk:
>>>     0.00
>>>
>>>   HFX_MEM_INFO| Size of density/Fock matrix [MiB]:
>>>     372
>>>
>>>   HFX_MEM_INFO| Size of buffers [MiB]:
>>>       78
>>>
>>>   HFX_MEM_INFO| Number of periodic image cells considered:
>>>       27
>>>
>>>   HFX_MEM_INFO| Est. max. program size after HFX  [MiB]:
>>>   12886
>>>
>>> For KCl:
>>>
>>>   HFX_INFO| Replica ID:
>>>         1
>>>
>>>   HFX_INFO| FRACTION:
>>> 0.5000000000
>>>
>>>   HFX_INFO| Interaction Potential:
>>> TRUNCATED
>>>
>>>   HFX_INFO| Cutoff Radius [angstrom]:
>>> 6.0000000000
>>>
>>>   HFX_INFO| EPS_SCHWARZ:
>>>   1.0E-06
>>>
>>>   HFX_INFO| EPS_SCHWARZ_FORCES
>>>   1.0E-06
>>>
>>>   HFX_INFO| EPS_STORAGE_SCALING:
>>>   1.0E-01
>>>
>>>   HFX_INFO| NBINS:
>>>       64
>>>
>>>   HFX_INFO| BLOCK_SIZE:
>>>         4
>>>
>>>   HFX_INFO| NUMBER_OF_SHELLS:
>>>     AUTO
>>>
>>>   HFX_INFO| Number of periodic shells considered:
>>>       -1
>>>
>>>   HFX_INFO| Number of periodic cells considered:
>>>       27
>>>
>>>   HFX_MEM_INFO| Est. max. program size before HFX [MiB]:
>>>     1489
>>>
>>>   HFX_MEM_INFO| Number of cart. primitive ERI's calculated:
>>> 986338569460
>>>
>>>   HFX_MEM_INFO| Number of sph. ERI's calculated:
>>> 678423895453
>>>
>>>   HFX_MEM_INFO| Number of sph. ERI's stored in-core:
>>> 500193908814
>>>
>>>   HFX_MEM_INFO| Number of sph. ERI's stored on disk:
>>>         0
>>>
>>>   HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:
>>> 178229986639
>>>
>>>   HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]:
>>>   608162
>>>
>>>   HFX_MEM_INFO| Whereof max-vals [MiB]:
>>>     6047
>>>
>>>   HFX_MEM_INFO| Total compression factor ERI's RAM:
>>>     6.27
>>>
>>>   HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]:
>>>         0
>>>
>>>   HFX_MEM_INFO| Total compression factor ERI's disk:
>>>     0.00
>>>
>>>   HFX_MEM_INFO| Size of density/Fock matrix [MiB]:
>>>       396
>>>
>>>   HFX_MEM_INFO| Size of buffers [MiB]:
>>>       90
>>>
>>>   HFX_MEM_INFO| Number of periodic image cells considered:
>>>       27
>>>
>>>   HFX_MEM_INFO| Est. max. program size after HFX  [MiB]:
>>>     9582
>>>
>>> I would appreciate it if someone could help me to point out why LiCl is
>>> running much slower KCl.
>>>
>>> Best,
>>>
>>> Hung
>>>
>> --
> 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/4911945f-e0c0-41ef-86d5-3367895b3599n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/4911945f-e0c0-41ef-86d5-3367895b3599n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
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/CALoha4gLU3CC5A7N%2Bnknn8Ukhmdkbjz5HeFShAkMdGLKS9j9gg%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240909/cddea33e/attachment.htm>