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<p>Hi Gavin,</p>
<p><br>
</p>
<p> After I tried your other suggestion of running a small job, which worked</p>
<p>out fine, I thought problem was not with ifort. But I think you are right. I have</p>
<p>recompiled Wien2k with -O0 option and, although the job is still running at</p>
<p>the 1st cycle, I didn't get error at LAPWSO and it is creating <span>test.vectorso</span></p>
files as it is supposed to be. Hopefully, problem is resolved now.
<div><br>
</div>
<div>Thank you very much for your help.</div>
<div><br>
</div>
<div><br>
</div>
<div>Regards,</div>
<div>Fhokrul</div>
<div><br>
<br>
<div style="color: rgb(0, 0, 0);">
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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> Thursday, November 17, 2016 1:07 PM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] lapwso_mpi error</font>
<div> </div>
</div>
<div>
<div class="moz-cite-prefix">So you are using the ifort version with the unformatted file read bug. Based on the Intel page at the link in the previous post below, did you try recompiling lapwso_mpi with -O0 or revert to one of the versions of ifort that Intel
mentioned to see if it fixed the problem or not?<br>
<br>
On 11/14/2016 8:34 AM, Md. Fhokrul Islam wrote:<br>
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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>
<div style="color:rgb(0,0,0)">
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien
<a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">
<wien-bounces@zeus.theochem.tuwien.ac.at></a> on behalf of Gavin Abo <a class="moz-txt-link-rfc2396E" href="mailto:gsabo@crimson.ua.edu">
<gsabo@crimson.ua.edu></a><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>
<div> </div>
</div>
<div>
<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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