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:  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  1</p>
<p>  HFX_INFO| FRACTION: Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  0.5000000000</p>
<p>  HFX_INFO| Interaction Potential: Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  TRUNCATED</p>
<p>  HFX_INFO| Cutoff Radius [angstrom]: Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  6.0000000000</p>
<p>  HFX_INFO| EPS_SCHWARZ: Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  1.0E-06</p>
<p>  HFX_INFO| EPS_SCHWARZ_FORCES Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  1.0E-06</p>
<p>  HFX_INFO| EPS_STORAGE_SCALING: Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  1.0E+00</p>
<p>  HFX_INFO| NBINS:  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  64</p>
<p>  HFX_INFO| BLOCK_SIZE:  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  4</p>
<p>  HFX_INFO| NUMBER_OF_SHELLS: Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  AUTO</p>
<p>  HFX_INFO| Number of periodic shells considered: Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  -1</p>
<p>  HFX_INFO| Number of periodic cells considered:  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  27</p>
<p>  HFX_MEM_INFO| Est. max. program size before HFX [MiB]: Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  973</p>
<p>  HFX_MEM_INFO| Number of cart. primitive ERI's calculated:  Â  Â  Â  1492589796730</p>
<p>  HFX_MEM_INFO| Number of sph. ERI's calculated: Â  Â  Â  Â  Â  Â  Â  Â  Â  1180851126208</p>
<p>  HFX_MEM_INFO| Number of sph. ERI's stored in-core: Â  Â  Â  Â  Â  Â  Â  1180851126208</p>
<p>  HFX_MEM_INFO| Number of sph. ERI's stored on disk: Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  0</p>
<p>  HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:  Â  Â  Â  Â  Â  Â  Â  Â  Â  0</p>
<p>  HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: Â  Â  Â  Â  Â  Â  Â  Â  891545</p>
<p>  HFX_MEM_INFO| Whereof max-vals [MiB]:  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  30785</p>
<p>  HFX_MEM_INFO| Total compression factor ERI's RAM:  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  10.11</p>
<p>  HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  0</p>
<p>  HFX_MEM_INFO| Total compression factor ERI's disk:  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  0.00</p>
<p>  HFX_MEM_INFO| Size of density/Fock matrix [MiB]: Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  372</p>
<p>  HFX_MEM_INFO| Size of buffers [MiB]:  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  78</p>
<p>  HFX_MEM_INFO| Number of periodic image cells considered:  Â  Â  Â  Â  Â  Â  Â  Â  Â  27</p>
<p>  HFX_MEM_INFO| Est. max. program size after HFX  [MiB]: Â  Â  Â  Â  Â  Â  Â  Â  Â  12886</p><p>For KCl:</p><p><span><span>  </span></span><span>HFX</span><span>_INFO| Replica ID:<span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  </span>1</span></p><p><span><span>  </span></span><span>HFX</span><span>_INFO| FRACTION: <span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  </span>0.5000000000</span></p><p><span><span>  </span></span><span>HFX</span><span>_INFO| Interaction Potential: <span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  </span>TRUNCATED</span></p><p><span><span>  </span></span><span>HFX</span><span>_INFO| Cutoff Radius [angstrom]: <span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  </span>6.0000000000</span></p><p><span><span>  </span></span><span>HFX</span><span>_INFO| EPS_SCHWARZ: <span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  </span>1.0E-06</span></p><p><span><span>  </span></span><span>HFX</span><span>_INFO| EPS_SCHWARZ_FORCES <span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  </span>1.0E-06</span></p><p><span><span>  </span></span><span>HFX</span><span>_INFO| EPS_STORAGE_SCALING: <span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  </span>1.0E-01</span></p><p><span><span>  </span></span><span>HFX</span><span>_INFO| NBINS:<span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  </span>64</span></p><p><span><span>  </span></span><span>HFX</span><span>_INFO| BLOCK_SIZE:<span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  </span>4</span></p><p><span><span>  </span></span><span>HFX</span><span>_INFO| NUMBER_OF_SHELLS: <span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  </span>AUTO</span></p><p><span><span>  </span></span><span>HFX</span><span>_INFO| Number of periodic shells considered: <span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  </span>-1</span></p><p><span><span>  </span></span><span>HFX</span><span>_INFO| Number of periodic cells considered:<span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  </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>  Â  Â  Â  Â  Â  Â  Â  Â  Â  </span>1489</span></p><p><span><span>  </span></span><span>HFX</span><span>_MEM_INFO| Number of cart. primitive ERI's calculated: <span>  Â  Â  Â  </span>986338569460</span></p><p><span><span>  </span></span><span>HFX</span><span>_MEM_INFO| Number of sph. ERI's calculated:<span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  </span>678423895453</span></p><p><span><span>  </span></span><span>HFX</span><span>_MEM_INFO| Number of sph. ERI's stored in-core:<span>  Â  Â  Â  Â  Â  Â  Â  </span>500193908814</span></p><p><span><span>  </span></span><span>HFX</span><span>_MEM_INFO| Number of sph. ERI's stored on disk: <span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  </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>  Â  Â  Â  </span>178229986639</span></p><p><span><span>  </span></span><span>HFX</span><span>_MEM_INFO| Total memory consumption ERI's RAM [MiB]: <span>  Â  Â  Â  Â  Â  Â  Â  </span>608162</span></p><p><span><span>  </span></span><span>HFX</span><span>_MEM_INFO| Whereof max-vals [MiB]: <span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  </span>6047</span></p><p><span><span>  </span></span><span>HFX</span><span>_MEM_INFO| Total compression factor ERI's RAM: <span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  </span>6.27</span></p><p><span><span>  </span></span><span>HFX</span><span>_MEM_INFO| Total memory consumption ERI's disk [MiB]: <span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  </span>0</span></p><p><span><span>  </span></span><span>HFX</span><span>_MEM_INFO| Total compression factor ERI's disk:<span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  </span>0.00</span></p><p><span><span>  </span></span><span>HFX</span><span>_MEM_INFO| Size of density/Fock matrix [MiB]: <span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  </span>396</span></p><p><span><span>  </span></span><span>HFX</span><span>_MEM_INFO| Size of buffers [MiB]:<span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  </span>90</span></p><p><span><span>  </span></span><span>HFX</span><span>_MEM_INFO| Number of periodic image cells considered:<span>  Â  Â  Â  Â  Â  Â  Â  Â  Â  </span>27</span></p><p>































</p><p>  HFX_MEM_INFO| Est. max. program size after HFX  [MiB]:  Â  Â  Â  Â  Â  Â  Â  Â  Â  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>

<p></p>

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