Hello Debmalya!<div><br /></div><div>I have not yet been able to converge any jobs with LiCl since they ran too slowly.</div><div>However, I do have jobs running with MgCl2 and they run faster with less ERI calculated than KCl and LiCl.</div><div><br /></div><div>Best,</div><div><br /></div><div>Hung</div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, September 9, 2024 at 11:05:58 AM UTC-5 Debmalya Ray wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div><div dir="auto">Is your convergence for LiCl worse than KCl? I found systems containing Na and Mg converges slower and needs higher cutoff.</div></div><div><div><br><div class="gmail_quote"></div></div></div><div><div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Sep 9, 2024 at 12:02 PM Hung Nguyen <<a href data-email-masked rel="nofollow">hungngu...@gmail.com</a>> wrote:<br></div></div></div></div><div><div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr" style="color:rgb(34,34,34);font-family:Arial,Helvetica,sans-serif;font-size:small">Dear Frederick,<div><br></div><div>I am using TZVP basis set. I am also applying ADMM.</div><div>I attached input files I am using.</div><div>Best,</div><div><br></div><div>Hung</div></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, September 9, 2024 at 10:52:26 AM UTC-5 Frederick Stein wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Hung,</div><div>What basis sets are you using? Do you apply ADMM?</div><div>Best,<br>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Hung Nguyen schrieb am Montag, 9. September 2024 um 17:47:00 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear CP2K community,<div><br></div><div>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).</div><div>The following is HFX information the log file reports:</div><div>For LiCl:</div><div>
<p> HFX_INFO| Replica ID: 1</p>
<p> HFX_INFO| FRACTION: 0.5000000000</p>
<p> HFX_INFO| Interaction Potential: TRUNCATED</p>
<p> HFX_INFO| Cutoff Radius [angstrom]: 6.0000000000</p>
<p> HFX_INFO| EPS_SCHWARZ: 1.0E-06</p>
<p> HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06</p>
<p> HFX_INFO| EPS_STORAGE_SCALING: 1.0E+00</p>
<p> HFX_INFO| NBINS: 64</p>
<p> HFX_INFO| BLOCK_SIZE: 4</p>
<p> HFX_INFO| NUMBER_OF_SHELLS: AUTO</p>
<p> HFX_INFO| Number of periodic shells considered: -1</p>
<p> HFX_INFO| Number of periodic cells considered: 27</p>
<p> HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 973</p>
<p> HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 1492589796730</p>
<p> HFX_MEM_INFO| Number of sph. ERI's calculated: 1180851126208</p>
<p> HFX_MEM_INFO| Number of sph. ERI's stored in-core: 1180851126208</p>
<p> HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0</p>
<p> HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0</p>
<p> HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 891545</p>
<p> HFX_MEM_INFO| Whereof max-vals [MiB]: 30785</p>
<p> HFX_MEM_INFO| Total compression factor ERI's RAM: 10.11</p>
<p> HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0</p>
<p> HFX_MEM_INFO| Total compression factor ERI's disk: 0.00</p>
<p> HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 372</p>
<p> HFX_MEM_INFO| Size of buffers [MiB]: 78</p>
<p> HFX_MEM_INFO| Number of periodic image cells considered: 27</p>
<p> HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 12886</p><p>For KCl:</p><p><span><span> </span></span><span>HFX</span><span>_INFO| Replica ID:<span> </span>1</span></p><p><span><span> </span></span><span>HFX</span><span>_INFO| FRACTION: <span> </span>0.5000000000</span></p><p><span><span> </span></span><span>HFX</span><span>_INFO| Interaction Potential: <span> </span>TRUNCATED</span></p><p><span><span> </span></span><span>HFX</span><span>_INFO| Cutoff Radius [angstrom]: <span> </span>6.0000000000</span></p><p><span><span> </span></span><span>HFX</span><span>_INFO| EPS_SCHWARZ: <span> </span>1.0E-06</span></p><p><span><span> </span></span><span>HFX</span><span>_INFO| EPS_SCHWARZ_FORCES <span> </span>1.0E-06</span></p><p><span><span> </span></span><span>HFX</span><span>_INFO| EPS_STORAGE_SCALING: <span> </span>1.0E-01</span></p><p><span><span> </span></span><span>HFX</span><span>_INFO| NBINS:<span> </span>64</span></p><p><span><span> </span></span><span>HFX</span><span>_INFO| BLOCK_SIZE:<span> </span>4</span></p><p><span><span> </span></span><span>HFX</span><span>_INFO| NUMBER_OF_SHELLS: <span> </span>AUTO</span></p><p><span><span> </span></span><span>HFX</span><span>_INFO| Number of periodic shells considered: <span> </span>-1</span></p><p><span><span> </span></span><span>HFX</span><span>_INFO| Number of periodic cells considered:<span> </span>27</span></p><p><span><span> </span></span><span>HFX</span><span>_MEM_INFO| Est. max. program size before </span><span>HFX</span><span> [MiB]:<span> </span>1489</span></p><p><span><span> </span></span><span>HFX</span><span>_MEM_INFO| Number of cart. primitive ERI's calculated: <span> </span>986338569460</span></p><p><span><span> </span></span><span>HFX</span><span>_MEM_INFO| Number of sph. ERI's calculated:<span> </span>678423895453</span></p><p><span><span> </span></span><span>HFX</span><span>_MEM_INFO| Number of sph. ERI's stored in-core:<span> </span>500193908814</span></p><p><span><span> </span></span><span>HFX</span><span>_MEM_INFO| Number of sph. ERI's stored on disk: <span> </span>0</span></p><p><span><span> </span></span><span>HFX</span><span>_MEM_INFO| Number of sph. ERI's calculated on the fly: <span> </span>178229986639</span></p><p><span><span> </span></span><span>HFX</span><span>_MEM_INFO| Total memory consumption ERI's RAM [MiB]: <span> </span>608162</span></p><p><span><span> </span></span><span>HFX</span><span>_MEM_INFO| Whereof max-vals [MiB]: <span> </span>6047</span></p><p><span><span> </span></span><span>HFX</span><span>_MEM_INFO| Total compression factor ERI's RAM: <span> </span>6.27</span></p><p><span><span> </span></span><span>HFX</span><span>_MEM_INFO| Total memory consumption ERI's disk [MiB]: <span> </span>0</span></p><p><span><span> </span></span><span>HFX</span><span>_MEM_INFO| Total compression factor ERI's disk:<span> </span>0.00</span></p><p><span><span> </span></span><span>HFX</span><span>_MEM_INFO| Size of density/Fock matrix [MiB]: <span> </span>396</span></p><p><span><span> </span></span><span>HFX</span><span>_MEM_INFO| Size of buffers [MiB]:<span> </span>90</span></p><p><span><span> </span></span><span>HFX</span><span>_MEM_INFO| Number of periodic image cells considered:<span> </span>27</span></p><p>
</p><p> HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 9582</p><p>I would appreciate it if someone could help me to point out why LiCl is running much slower KCl.</p><p>Best,</p><p>Hung</p></div></blockquote></div></blockquote></div>
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