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>

<p></p>

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