[CP2K-user] [CP2K:20671] LiCl is running slower than KCl

[Jürg Hutter]

Hi

please quantify "much slower".

Odd thing is that according to your output for LiCl you store all integrals incore:
LiCl
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:                    0
KCl
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:         178229986639

However, the total amount of integrals is much larger for LiCl  (Li has a more difuse basis than K).

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Hung Nguyen <hungnguyen.iowa at gmail.com>
Sent: Monday, September 9, 2024 5:46 PM
To: cp2k
Subject: [CP2K:20669] LiCl is running slower than KCl

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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