<div dir="ltr">Dear all, <div><br></div><div>In a geometry optimization, the subroutine "compute_max_radius" is taking about 1/4 of the total time (see the first lines of the timing information below. "compute_max_radius" is shown in bold). </div><div><br></div><div>What is "compute_max_radius" doing?</div><div>Is it normal that it takes that long time?</div><div>Is there anything one can do to reduce the time it takes?</div><div><br></div><div>Thanks in advance for your help.</div><div><br></div><div>Regards,</div><div>Torstein Fjermestad</div><div><br></div><div><br></div><div><table border="0" cellpadding="0" cellspacing="0" width="647" style="border-collapse:
collapse;width:487pt">
<colgroup><col width="199" style="mso-width-source:userset;mso-width-alt:6958;width:150pt">
<col width="90" style="mso-width-source:userset;mso-width-alt:3141;width:68pt">
<col width="64" style="width:48pt">
<col width="70" style="mso-width-source:userset;mso-width-alt:2443;width:53pt">
<col width="77" style="mso-width-source:userset;mso-width-alt:2676;width:58pt">
<col width="67" style="mso-width-source:userset;mso-width-alt:2327;width:50pt">
<col width="80" style="mso-width-source:userset;mso-width-alt:2792;width:60pt">
</colgroup><tbody><tr height="19" style="height:14.5pt">
<td height="19" width="199" style="height:14.5pt;width:150pt">
SUBROUTINE
</td>
<td width="90" style="width:68pt"> CALLS</td>
<td width="64" style="width:48pt"> ASD</td>
<td width="70" style="width:53pt"> </td>
<td width="77" style="width:58pt">SELF TIME</td>
<td width="67" style="width:50pt"></td>
<td width="80" style="width:60pt">TOTAL TIME</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div>
</div>
</td>
<td> MAXIMUM </td>
<td> </td>
<td> AVERAGE </td>
<td>MAXIMUM </td>
<td>AVERAGE </td>
<td>MAXIMUM</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div> CP2K
</div>
</td>
<td class="xl64"> 1 </td>
<td class="xl63">1.0 </td>
<td class="xl63"> 0.560 </td>
<td class="xl63"> 0.562 </td>
<td class="xl63">880.431 </td>
<td class="xl63" align="right">880.44</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div> cp_geo_opt
</div>
</td>
<td class="xl64"> 1 </td>
<td class="xl63">2.0 </td>
<td class="xl63"> 0.060 </td>
<td class="xl63"> 0.060 </td>
<td class="xl63">632.220 </td>
<td class="xl63" align="right">632.22</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div> geoopt_bfgs
</div>
</td>
<td class="xl64"> 1 </td>
<td class="xl63">3.0 </td>
<td class="xl63"> 0.174 </td>
<td class="xl63"> 0.180 </td>
<td class="xl63">632.160 </td>
<td class="xl63" align="right">632.16</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div> cp_eval_at
</div>
</td>
<td class="xl64"> 35 </td>
<td class="xl63">4.0 </td>
<td class="xl63"> 0.036 </td>
<td class="xl63"> 0.078 </td>
<td class="xl63">627.687 </td>
<td class="xl63" align="right">627.71</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div> qs_forces
</div>
</td>
<td class="xl64"> 34 </td>
<td class="xl63">5.0 </td>
<td class="xl63"> 0.113 </td>
<td class="xl63"> 0.118 </td>
<td class="xl63">614.752 </td>
<td class="xl63" align="right">614.76</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div> qs_energies
</div>
</td>
<td class="xl64"> 35 </td>
<td class="xl63">6.0 </td>
<td class="xl63"> 0.012 </td>
<td class="xl63"> 0.015 </td>
<td class="xl63">565.518 </td>
<td class="xl63" align="right">565.55</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div> scf_env_do_scf
</div>
</td>
<td class="xl64"> 35 </td>
<td class="xl63">7.0 </td>
<td class="xl63"> 0.002 </td>
<td class="xl63"> 0.005 </td>
<td class="xl63">381.893 </td>
<td class="xl63" align="right">381.90</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div> scf_env_do_scf_inner_loop </div>
</td>
<td class="xl64"> 164 </td>
<td class="xl63">8.0 </td>
<td class="xl63"> 0.028 </td>
<td class="xl63"> 0.032 </td>
<td class="xl63">260.120 </td>
<td class="xl63" align="right">261.02</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div> qs_init_subsys
</div>
</td>
<td class="xl64"> 1 </td>
<td class="xl63">2.0 </td>
<td class="xl63"> 0.406 </td>
<td class="xl63"> 0.408 </td>
<td class="xl63">245.615 </td>
<td class="xl63" align="right">245.62</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div> qs_env_setup
</div>
</td>
<td class="xl64"> 1 </td>
<td class="xl63">3.0 </td>
<td class="xl63"> 0.043 </td>
<td class="xl63"> 0.043 </td>
<td class="xl63">244.914 </td>
<td class="xl63" align="right">244.92</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div> qs_env_rebuild_pw_env
</div>
</td>
<td class="xl64"> 70 </td>
<td class="xl63">6.5 </td>
<td class="xl63"> 0.069 </td>
<td class="xl63"> 0.070 </td>
<td class="xl63">244.794 </td>
<td class="xl63" align="right">244.80</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div> pw_env_rebuild
</div>
</td>
<td class="xl64"> 1 </td>
<td class="xl63">5.0 </td>
<td class="xl63"> 0.092 </td>
<td class="xl63"> 0.129 </td>
<td class="xl63">244.709 </td>
<td class="xl63" align="right">244.71</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div> <b>compute_max_radius
</b></div>
</td>
<td class="xl64"><b> 1 </b></td>
<td class="xl63"><b>6.0 </b></td>
<td class="xl63"><b>232.268 </b></td>
<td class="xl63"><b>244.451 </b></td>
<td class="xl63"><b>232.268 </b></td>
<td class="xl63" align="right"><b>244.45</b></td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div> rebuild_ks_matrix
</div>
</td>
<td class="xl64">198 </td>
<td class="xl63">9.5 </td>
<td class="xl63"> 0.001 </td>
<td class="xl63"> 0.001 </td>
<td class="xl63">198.294 </td>
<td class="xl63" align="right">198.45</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div> qs_ks_build_kohn_sham_matrix</div>
</td>
<td class="xl64"> 198</td>
<td class="xl63">10.5 </td>
<td class="xl63"> 0.078 </td>
<td class="xl63"> 0.082 </td>
<td class="xl63">198.293 </td>
<td class="xl63" align="right">198.45</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div> qs_ks_update_qs_env
</div>
</td>
<td class="xl64">199 </td>
<td class="xl63">9.0 </td>
<td class="xl63"> 0.002 </td>
<td class="xl63"> 0.002 </td>
<td class="xl63">159.038 </td>
<td class="xl63" align="right">159.18</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div> qs_energies_init_hamiltonians</div>
</td>
<td class="xl64">35 </td>
<td class="xl63">7.0 </td>
<td class="xl63"> 0.033 </td>
<td class="xl63"> 0.034 </td>
<td class="xl63">151.114 </td>
<td class="xl63" align="right">151.13</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div> build_qs_neighbor_lists
</div>
</td>
<td class="xl64"> 35 </td>
<td class="xl63">8.0 </td>
<td class="xl63"> 0.187 </td>
<td class="xl63"> 0.212 </td>
<td class="xl63">100.828 </td>
<td class="xl63" align="right">136.07</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div> init_scf_loop
</div>
</td>
<td class="xl64"> 35 </td>
<td class="xl63">8.0 </td>
<td class="xl63"> 0.001 </td>
<td class="xl63"> 0.002 </td>
<td class="xl63">120.711 </td>
<td class="xl63" align="right">120.72</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" style="height:14.5pt">
<div> pw_transfer
<div></div>
</div>
</td>
<td class="xl64"> 4199</td>
<td class="xl63">13.3 </td>
<td class="xl63"> 0.347 </td>
<td class="xl63"> 0.410 </td>
<td class="xl63"> 93.912 </td>
<td class="xl64"> 95.354</td>
</tr></tbody></table></div><div> </div></div>