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<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Dear Fernan<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">I cannot reproduce that error with your input files using the current cp2k trunk (nor the 6.1 release) version. You are possibly using a miscompiled
cp2k executable.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>On Behalf Of </b>Fernan Saiz<br>
<b>Sent:</b> Sonntag, 3. Februar 2019 10:49<br>
<b>To:</b> cp2k <...@googlegroups.com><br>
<b>Subject:</b> [CP2K:11228] error: sum of local cols not equal global cols<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Dear all,<o:p></o:p></p>
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<p class="MsoNormal">I am trying to run a geometry optimization of a unit cell of MoS2 with CP2k compiled with gcc on my desktop. Please see input script files. The problem that I face is that cp2k aborts the simulation with the following error: 'sum of local
cols not equal global cols'. The last lines of the log.out file look like:<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> --------------------------------------------------------<br>
level_shift [a.u.]: 0.00<br>
--------------------------------------------------------<br>
Outer loop SCF in use <br>
No variables optimised in outer loop<br>
eps_scf 1.00E-05<br>
max_scf 1000<br>
No outer loop optimization<br>
step_size 5.00E-01<o:p></o:p></p>
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<p class="MsoNormal"> mepos 0 0 numpe 1 1<br>
ncol_global 104<br>
nrow_global 104<br>
ncol_locals 0<br>
nrow_locals 0<br>
<br>
*******************************************************************************<br>
* ___ *<br>
* / \ *<br>
* [ABORT] *<br>
* \___/ sum of local cols not equal global cols *<br>
* | *<br>
* O/| *<br>
* /| | *<br>
* / \ fm/cp_fm_struct.F:254 *<br>
*******************************************************************************<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I have extensively used cp2k and I usually modify little my input script files for each system, including the main one (mos2.inp) for this case, so I suspect that the error cannot reside on the DFT parameters I employ. However, this is
the first time I face this error. Furthermore, if I run this script with a version of CP2k compiler with Intel on a cluster, I get a segmentation fault of the type: forrtl: severe (174): SIGSEGV, segmentation fault occurred.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I would really appreciate any help.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Best regards,<o:p></o:p></p>
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<p class="MsoNormal"> - Fernan Saiz, PhD<o:p></o:p></p>
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<p class="MsoNormal">Materials Science Institute of Barcelona (ICMAB-CSIC)<o:p></o:p></p>
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<p class="MsoNormal">Campus de la UAB, Bellaterra, Spain<o:p></o:p></p>
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