<div dir="ltr">Dear CP2K developers, <div><br></div><div>As a follow-up, I did calculations in Piz Daint <b>without GPU</b> and use the cp2k version <b>without </b>Cuda</div><div>I was wondering if you could have a look at it, </div><div><br></div><div>My results now are consistent with my previous calculations.</div><div><br></div><div>CP2K 6.1 NO CUDA results </div><div><br></div><div><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;">  Overlap energy of the core charge distribution: <span class="Apple-converted-space">              </span>0.00007052589464</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">  </span>Self energy of the core charge distribution:<span class="Apple-converted-space">              </span>-4822.08795661199383</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">  </span>Core Hamiltonian energy: <span class="Apple-converted-space">                                  </span>1456.09966160679664</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">  </span>Hartree energy:<span class="Apple-converted-space">                                            </span>1951.78379257353936</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">  </span>Exchange-correlation energy: <span class="Apple-converted-space">                              </span>-433.84955420146537</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">  </span>Hartree-Fock Exchange energy:<span class="Apple-converted-space">                              </span>-127.87392272412202</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">  </span>Dispersion energy: <span class="Apple-converted-space">                                          </span>-0.46932014114032</span></p><p class="p2" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"></span><br></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><span class="Apple-converted-space">  </span>Total energy: <span class="Apple-converted-space">                                            </span>-1976.39722897249089</span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1" style="font-variant-numeric: normal; font-variant-east-asian: normal; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span class="s1" style="font-variant-ligatures: no-common-ligatures;"><br></span></p></div><div><br></div><div>I was wondering how can I solve the problem of the discrepancies I found when using CP2K with GPU-Cuda, </div><div><br></div><div><br></div><div><br></div><div>best, </div><div><br></div><div>Andres </div><div><br></div><div><br></div><div><br></div><div><br>El miércoles, 29 de abril de 2020, 16:47:18 (UTC+2), Andres Ortega escribió:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear CP2K developers,<div><br></div><div>I was wondering if you could help me with something, </div><div><br></div><div>I have used CP2K 5.1 and 6.1 for PBE0-TC-LRC calculations in the past.</div><div>I have found that my Bandgap values are consistent in versions 5.1 and 6.1 in our local cluster.</div><div><br></div><div>I did calculations with the versions 6.1 and 7.1 with Cuda in Piz Daint, and I have found that my Bandgaps are around -0.25 eV different and the HF energies (and total energies) are now different</div><div>There is no difference using a restart wfn file or optimizing the SCF cycle from the beginning. </div><div><br></div><div>5.1 and 6.1</div><div>(1) </div><div>   <span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">Overlap energy of the core charge distribution: </span><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">              </span><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">0.00007052589464</span></div><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>  </span>Self energy of the core charge distribution:<span>              </span>-4822.08795661199383</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>  </span>Core Hamiltonian energy: <span>                                  </span>1456.10019696034419</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span> <b> </b></span><b>Hartree energy:<span>                                            </span>1951.78336227053728</b></span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><b><span>  </span>Exchange-correlation energy: <span>                              </span>-433.84963055662922</b></span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><b><span>  </span>Hartree-Fock Exchange energy:<span>                              </span>-127.87395151550244</b></span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>  </span>Dispersion energy: <span>                                          </span>-0.46932014114032</span></p><div><br></div><div>     Total energy  <span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):</span><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">            </span><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">-1976.397228950271256</span></div><div><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">   </span><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">HOMO - LUMO gap [eV] :</span><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">    </span><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">2.910486</span></div><div><br></div><div><div>6.1 and 7.1 with cuda </div><div> (2)</div></div><div>    <span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">Overlap energy of the core charge distribution: </span><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">              </span><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">0.00007052589464</span></div><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>  </span>Self energy of the core charge distribution:<span>              </span>-4822.08795661199383</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>  </span>Core Hamiltonian energy: <span>                                  </span>1456.47181019598679</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span> <b> </b></span><b>Hartree energy:<span>                                            </span>1951.50352600623592</b></span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><b><span>  </span>Exchange-correlation energy: <span>                              </span>-438.90435624956706</b></span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><b><span>  </span>Hartree-Fock Exchange energy:<span>                              </span>-121.46009108451653</b></span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><span>  </span>Dispersion energy: <span>                                          </span>-0.46932014114033</span></p><p style="font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span><br></span></p><div>    Total energy <span style="font-family:Menlo;font-size:11px;color:rgb(180,36,25)"><b>ENERGY</b></span><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">| Total FORCE_EVAL ( QS ) energy (a.u.):<span>            </span>-1974.946317359100703</span></div><div><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">  </span><span style="font-family:Menlo;font-size:11px;color:rgb(180,36,25)"><b>HOMO</b></span><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px"> - LUMO gap [eV] :<span>    </span>2.747721</span></div><div><br></div><div><br></div><div>best, </div><div><br></div><div>Andres Ortega</div><div>LSMO EPFL</div></div></blockquote></div></div>