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Dear Jiri,
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I can not understand what's going on from your error message. But recently, we have updated the code. Please download the latest version from the following link and execute the same calculation.
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<a href="https://staff.aist.go.jp/minoru.otani/qe-6.1.0-715-g6f37a8aff.tgz">https://staff.aist.go.jp/minoru.otani/qe-6.1.0-715-g6f37a8aff.tgz</a></div>
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If you receive same error message, please give me your input file.</div>
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Best regards,</div>
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Minoru</div>
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<span style="caret-color: rgb(255, 255, 255); font-family: Helvetica; font-size: 14px; font-weight: normal; orphans: auto; widows: auto; display: inline !important">National Institute of Advanced Industrial Science and Technology</span><br style="caret-color: rgb(255, 255, 255); font-family: Helvetica; font-size: 14px; font-weight: normal; orphans: auto; widows: auto">
<span style="caret-color: rgb(255, 255, 255); font-family: Helvetica; font-size: 14px; font-weight: normal; orphans: auto; widows: auto; display: inline !important">Research Centre for Computational Design of Advanced Functional Materials</span><br style="caret-color: rgb(255, 255, 255); font-family: Helvetica; font-size: 14px; font-weight: normal; orphans: auto; widows: auto">
<span style="caret-color: rgb(255, 255, 255); font-family: Helvetica; font-size: 14px; font-weight: normal; orphans: auto; widows: auto; display: inline !important">E-mail : </span><span style="caret-color: rgb(255, 255, 255); font-family: Helvetica; font-size: 14px; font-weight: normal; orphans: auto; widows: auto; display: inline !important">minoru.otani@aist.go.jp</span><br style="caret-color: rgb(255, 255, 255); font-family: Helvetica; font-size: 14px; font-weight: normal; orphans: auto; widows: auto">
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<blockquote type="cite">On Aug 3, 2020, at 19:36, Kaňka Jiří <kanka@ufe.cz> wrote:<br>
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Dear QE-ESM-RISM developers,<br>
<br>
my model consists of 128 atoms (48 Au atoms in 4 layers simulating Au(111) surface + 4 adsorbed alkanethiols SC5H10COOH).<br>
While smaller systems from the tutorial using RMM-DIIS were calculated smoothly with q-e-6.1 rism (q-e20180928),<br>
the calculation of my larger system stopped during Laue-RISM calculation after 26 iterations with error message:<br>
<br>
--------------------------------------------------------------------------<br>
No OpenFabrics connection schemes reported that they were able to be<br>
used on a specific port. As such, the openib BTL (OpenFabrics<br>
support) will be disabled for this port.<br>
<br>
Local host: aman10<br>
Local device: mlx4_0<br>
Local port: 2<br>
CPCs attempted: rdmacm, udcm<br>
--------------------------------------------------------------------------<br>
[aman10.ics.muni.cz:48796] 31 more processes have sent help message help-mpi-btl-openib-cpc-base.txt / no cpcs for port<br>
[aman10.ics.muni.cz:48796] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages<br>
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
<br>
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.<br>
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Best regards,<br>
<br>
Jiri Kanka<br>
Institute of Photonics and Electronics ASCR<br>
Prague<br>
<br>
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