Dear Prof. Hutter,<div> </div><div>Thank you so much for pointing it out! I have just figured out that in the HFX data, I showed in the prior message, I did use a different amount of memory. My sincere apologies for the confusion!</div><div> </div><div><div>I have been running a few systems. Some of them have memory calculated on the fly, and some of them not. The following is the result I obtain for LiCl and KCl when I use a lot of memory to make sure that no ERI is calculated on the fly:</div><div><div> For LiCl 1 OT CG 0.80E-01 1919.1 0.00842150 -4418.1754324748 -4.42E+03 2 OT LS 0.13E+00 447.5 -4456.4755208811 For KCl 1 OT CG 0.80E-01 687.7 0.00530909 -8394.4355734905 -8.39E+03 2 OT LS 0.32E+00 197.3 -8440.0336970755</div><div> </div><div> Also, the following is result when I used less memory in KCl and ended up having some ERI calculated on the fly:</div><div> 1 OT CG 0.80E-01 683.5 0.01650856 -6317.2855863300 -6.32E+03 2 OT LS 0.32E+00 375.8 -6856.0434752195 3 OT CG 0.32E+00 400.3 0.00885142 -7865.8954808822 -1.55E+03 </div><div> </div><div>Best,</div><div> </div><div>Hung</div></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, September 9, 2024 at 11:04:08 AM UTC-5 Jürg Hutter wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Hung Nguyen <<a href data-email-masked rel="nofollow">hungngu...@gmail.com</a>> 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 -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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