[CP2K-user] [CP2K:20675] Re: LiCl is running slower than KCl
Hung Nguyen
hungnguyen.iowa at gmail.com
Mon Sep 9 16:28:49 UTC 2024
Hello Debmalya!
I have not yet been able to converge any jobs with LiCl since they ran too
slowly.
However, I do have jobs running with MgCl2 and they run faster with less
ERI calculated than KCl and LiCl.
Best,
Hung
On Monday, September 9, 2024 at 11:05:58 AM UTC-5 Debmalya Ray wrote:
> 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 <hungngu... 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
>>>>
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