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<p>Hi Gavin,</p>
<p><br>
</p>
<p> Thanks for your suggestion. Yes, I am using 16.0.3.210 version of ifort. Debugging such a</p>
<p>big file with 'od' seems to be difficult but I will try with a smaller system and see if I get the </p>
<p>same <span style="font-size: 12pt;">error.</span></p>
<p><br>
</p>
<p><br>
</p>
<p>Fhokrul</p>
<br>
<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gsabo@crimson.ua.edu><br>
<b>Sent:</b> Sunday, November 13, 2016 11:40 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] lapwso_mpi error</font>
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<div class="moz-cite-prefix"><span style=""><span style=""><span style=""></span></span></span>Ok, I agree that it is likely not due to the set up of the scratch directory.<br>
<br>
What version of ifort was used? If you happened to use 16.0.3.210, maybe it is caused by an ifort bug [
<a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3" id="LPlnk339647" previewremoved="true">
https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3</a> ].<br>
<br>
<br>
Perhaps you can use the linux "od" command to try to troubleshot and identify what the data mismatch is between the writing and reading of the 3Mn.vectordn_1 file, similar to what is described on the web pages at:<br>
<br>
<a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/269993" id="LPlnk293742" previewremoved="true">https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/269993</a><br>
<br>
<a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/270436" id="LPlnk562524" previewremoved="true">https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/270436</a><br>
<br>
<a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/268503" id="LPlnk877377" previewremoved="true">https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/268503</a><br>
<br>
<br>
Though, it might be harder to diagnose with the large 3Mn.vectordn_1, which looks to be about 12 GB. So you may want to create a mpi SO calculation that creates a smaller case.vectordn_1 for that.<br>
<br>
On 11/13/2016 7:30 AM, Md. Fhokrul Islam wrote:<br>
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<p>Hi Gavin,</p>
<p><br>
</p>
<p> In my .bashrc scratch is defined as <span style="">$SCRATCH = ./ so if I use the command</span></p>
<p><span style=""><span style="">echo $SCRATCH, it always returns ./ </span><br>
</span></p>
<p><span style=""><span style=""><br>
</span></span></p>
<p><span style=""><span style="">For large jobs, I use local temporary directory that is associated with each node </span></span></p>
<p><span style=""><span style="">in our system and is given by $SNIC_TMP. This temporary directory is created </span></span></p>
<p><span style=""><span style="">on fly, so I set <span style="">$SCRATCH = <span style="">$SNIC_TMP in my job submission script.</span> As I said</span></span></span></p>
<p><span style=""><span style=""><span style="">this set up works fine if I do MPI calculations without spin-orbit and I get converged</span></span></span></p>
<p><span style=""><span style=""><span style="">results. But if I submit the job after initializing with spin-orbit, it crashes at lapwso.</span></span></span></p>
<p><span style=""><span style=""><span style="">SO I think problem is probably not due to the set up with scratch directory, it is</span></span></span></p>
<p><span style=""><span style=""><span style="">something to do with MPI version of LAPWSO.</span></span></span></p>
<p><span style=""><span style=""><span style=""><br>
</span></span></span></p>
<p><span style=""><span style=""><span style=""><br>
</span></span></span></p>
<p><span style=""><span style=""><span style="">Thanks for your comment.</span></span></span></p>
<p><span style=""><span style=""><span style=""><br>
</span></span></span></p>
<p><span style=""><span style=""><span style="">Fhokrul</span></span></span></p>
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