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<p class="MsoNormal"><span lang="CS">Dear QE-ESM-RISM developers,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS">my model consists of 128 atoms (48 Au atoms in 4 layers simulating Au(111) surface + 4 adsorbed alkanethiols SC5H10COOH).
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS">While smaller systems from the tutorial using RMM-DIIS were calculated smoothly with q-e-6.1 rism (</span><span style="font-family:"Courier New"">q-e20180928)</span><span lang="CS">,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS">the calculation of my larger system stopped during Laue-RISM calculation after 26 iterations with error message:
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:"Courier New"">--------------------------------------------------------------------------<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:"Courier New"">No OpenFabrics connection schemes reported that they were able to be<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:"Courier New"">used on a specific port. As such, the openib BTL (OpenFabrics<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:"Courier New"">support) will be disabled for this port.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:"Courier New""><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:"Courier New""> Local host: aman10<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:"Courier New""> Local device: mlx4_0<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:"Courier New""> Local port: 2<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:"Courier New""> CPCs attempted: rdmacm, udcm<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:"Courier New"">--------------------------------------------------------------------------<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:"Courier New"">[aman10.ics.muni.cz:48796] 31 more processes have sent help message help-mpi-btl-openib-cpc-base.txt / no cpcs for port<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:"Courier New"">[aman10.ics.muni.cz:48796] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:"Courier New"">forrtl: severe (174): SIGSEGV, segmentation fault occurred<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS">This has not happeed with the Davidson diagonalization. When RISM is switched off the ESM calcualation of my system is correctly completed even with RMM-DIIS.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS">Best regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="CS">Jiri Kanka<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS">Institute of Photonics and Electronics ASCR<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS">Prague<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CS"><o:p> </o:p></span></p>
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