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<p>Hi Gavin,</p>
<p><br>
</p>
<p>Thank you for your detailed comment. </p>
<p><br>
</p>
<p>The <span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">"end-of-file during read" error that I reported p</span>reviously (for bulk supercell with 135 atoms)</p>
<p>was due to some memory problem <span style="font-size: 12pt;">in our cluster and it is resolved now. </span></p>
<p><br>
</p>
<p>But now I am running a larger calculation with surface <span style="font-size: 12pt;">supercell with 270 atoms. For this calculation </span></p>
<p><span style="font-size: 12pt;">I am using about 28 GB/core to avoid any issue </span><span style="font-size: 12pt;">with memory. Here are the size of vector files.</span></p>
<p><br>
</p>
<p></p>
<div>1259724 -rw-r--r-- 1 eisfh folk 1289955582 Mar 21 18:56 /scratch/1Mn.vectordn_1</div>
<div>1259444 -rw-r--r-- 1 eisfh folk 1289667546 Mar 21 18:54 /scratch/1Mn.vectordn_2</div>
<div>1259444 -rw-r--r-- 1 eisfh folk 1289667546 Mar 21 18:53 /scratch/1Mn.vectordn_3</div>
<div>1259444 -rw-r--r-- 1 eisfh folk 1289667546 Mar 21 18:53 /scratch/1Mn.vectordn_4</div>
<p></p>
<p></p>
<div>1259724 -rw-r--r-- 1 eisfh folk 1289955582 Mar 21 18:01 /scratch/1Mn.vectorup_1</div>
<div>1259444 -rw-r--r-- 1 eisfh folk 1289667546 Mar 21 17:58 /scratch/1Mn.vectorup_2</div>
<div>1259444 -rw-r--r-- 1 eisfh folk 1289667546 Mar 21 17:59 /scratch/1Mn.vectorup_3</div>
<div>1259444 -rw-r--r-- 1 eisfh folk 1289667546 Mar 21 17:58 /scratch/1Mn.vectorup_4</div>
<div><br>
</div>
After I installed, I have checked several calculations with smaller size and all worked</div>
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out fine. So you are probably right that the problem is related to large file sizes. </div>
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<br>
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For installation, I have used -O1 option but I will check if with -O0 this problem goes away.</div>
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<br>
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<p></p>
Thanks again for your reply.</div>
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<br>
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Regards,</div>
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Fhokrul<br>
<br>
<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> Wednesday, March 22, 2017 5:20 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] BACKSPACE error in lapwso calculation</font>
<div> </div>
</div>
<div>
<div class="moz-cite-prefix">I cannot say for sure, but I would suspect that it is caused by an Intel Fortran bug.<br>
<br>
Previously, you reported an "end-of-file during read" error [1] with intel/2017 [2]. And now, you report "BACKSPACE error", which is another file reading error. Maybe the errors observed in 2016 Update 3 [3] haven't entirely been resolved in intel/2017.
<br>
<br>
Did this error occur when WIEN2k was compiled with -O0? If not, I suggest trying it to see if the error goes away or not.<br>
<br>
Version 15 had a BACKSPACE bug in the run-time library (RTL) [4]. So if there is a bug, it might come from this library. Have you tried the calculation when WIEN2k was compiled with the dynamic libraries, then again with the static libraries using the Intel
link advisor [5]? If not, you might give that a try. I think I encountered a Fortran bug once in one of the buggy 12 versions were an error occurred with the dynamic libraries, but not with the static ones. Though, maybe it won't help in this case, since
it looks like the static and dynamic linking uses the same library file (libiomp5.so) [6].<br>
<br>
How large is the 1Mn.vectordn_1 file in size? Do these errors only occur with calculations with large files sizes and smaller file size calculations using the same sequence of WIEN2k program commands work fine? Perhaps it could be a big data issue if that
is the case. I don't remember where I saw it, but I thought I read somewhere that when there are clusters and big data are involved, they can be more complex to handle.<br>
<br>
I don't know if there is a boundary limit on the amount of data BACKSPACE can handle [7]. I'm not able to see from the Intel documentation whether say a small BLOCKSIZE [8,9] could slow down the read, perhaps lead to a time out, and cause such an error. Also,
it is not clear whether or not it could be caused by a memory leak or memory limit from BACKSPACE using n - 1 successive READs [10, 11]. It might help to ask the experts about the error on the Intel forum [12].<br>
<br>
[1] <a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2017-March/026101.html" id="LPlnk476712" previewremoved="true">
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2017-March/026101.html</a><br>
[2] <a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2017-March/026106.html" id="LPlnk203627" previewremoved="true">
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2017-March/026106.html</a><br>
[3] <a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3" id="LPlnk813566" previewremoved="true">
https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3</a><br>
<br>
[4] <a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/forums/intel-visual-fortran-compiler-for-windows/topic/549033" id="LPlnk779122" previewremoved="true">
https://software.intel.com/en-us/forums/intel-visual-fortran-compiler-for-windows/topic/549033</a><br>
[5] <a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor" id="LPlnk781104" previewremoved="true">
https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor</a><br>
<br>
[6] <a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/node/528514" id="LPlnk750684" previewremoved="true">
https://software.intel.com/en-us/node/528514</a><br>
<br>
[7] <a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/forums/intel-visual-fortran-compiler-for-windows/topic/274239" id="LPlnk330943" previewremoved="true">
https://software.intel.com/en-us/forums/intel-visual-fortran-compiler-for-windows/topic/274239</a><br>
<br>
[8] <a class="moz-txt-link-freetext" href="http://kiwi.atmos.colostate.edu/rr/tidbits/intel/macintel/doc_files/source/extfile/optaps_for/fortran/optaps_prg_io_f.htm" id="LPlnk591792" previewremoved="true">
http://kiwi.atmos.colostate.edu/rr/tidbits/intel/macintel/doc_files/source/extfile/optaps_for/fortran/optaps_prg_io_f.htm</a><br>
<br>
[9] <a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/node/678835" id="LPlnk209611" previewremoved="true">
https://software.intel.com/en-us/node/678835</a><br>
<br>
[10] <a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/forums/intel-visual-fortran-compiler-for-windows/topic/593848" id="LPlnk685556" previewremoved="true">
https://software.intel.com/en-us/forums/intel-visual-fortran-compiler-for-windows/topic/593848</a><br>
<br>
[11] <a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/node/692589?language=en" id="LPlnk478267" previewremoved="true">
https://software.intel.com/en-us/node/692589?language=en</a><br>
<br>
[12] <a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x" id="LPlnk618732" previewremoved="true">
https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x</a><br>
<br>
<br>
On 3/21/2017 8:46 AM, Md. Fhokrul Islam wrote:<br>
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<div>Hi Prof Blaha and Wien2k users,</div>
<div><br>
</div>
<div>I am running a surface supercell calculation with spin-orbit interaction using non-scf</div>
<div>method. While LAPW1 worked fine and produced the energy and scf1 files correctly,</div>
<div>LAPWSO failed with BACKSPACE error. Please see the error message below. I have checked </div>
<div>the get_nloat.f file and while there is a BACKSPACE statement in line 22 but it is <span style="font-size:12pt">not </span></div>
<div><span style="font-size:12pt">obvious to me why there is a problem to execute this line. Somewhere it seems to have</span></div>
<div><span style="font-size:12pt">generated an '<span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px">forrtl: Invalid argument' after LAPW1 but not sure why.</span> I am using Wien2k_16 </span></div>
<div><span style="font-size:12pt">which I </span><span style="font-size:12pt">have compiled with intel/2017.</span></div>
<div><br>
</div>
<div><span style="font-size:12pt"> LAPW1 END</span><br>
</div>
<div> LAPW1 END</div>
<div> LAPW1 END</div>
<div> LAPW1 END</div>
<div> LAPW1 END</div>
<div> LAPW1 END</div>
<div> LAPW1 END</div>
<div> LAPW1 END</div>
<div>forrtl: Invalid argument</div>
<div>forrtl: severe (23): BACKSPACE error, unit 9, file /scratch/1Mn.vectordn_1</div>
<div>Image PC Routine Line Source</div>
<div>lapwso 0000000001D5AFBC Unknown Unknown Unknown</div>
<div>lapwso 0000000001D57771 Unknown Unknown Unknown</div>
<div>lapwso 00000000004305D6 get_nloat_ 22 get_nloat.f</div>
<div>lapwso 0000000000419F2F MAIN__ 144 lapwso.F</div>
<div>lapwso 000000000040442E Unknown Unknown Unknown</div>
<div>libc-2.23.so 00002AF2B4B9A830 __libc_start_main Unknown Unknown</div>
<div>lapwso 0000000000404329 Unknown Unknown Unknown</div>
<div><br>
</div>
Any suggestion will be appreciated. </div>
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Thanks,</div>
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Fhokrul</div>
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