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<p>Hi Prof. Blaha,</p>
<p><br>
</p>
<p> I wasn't aware of the bug but I will check the updates. I have repeated <span style="font-size: 12pt;">calculation </span></p>
<p><span style="font-size: 12pt;">with 16 cores (square processor grid) as you suggested </span><span style="font-size: 12pt;">but I still </span><span style="font-size: 12pt;">got the same </span><span style="font-size: 12pt;">error. </span></p>
<p><span style="font-size: 12pt;">As before, job crashes at lapwso. I don't see any missing file as </span><span style="font-size: 12pt;">you can see from </span><span style="font-size: 12pt;">the </span></p>
<p><span style="font-size: 12pt;">list of vector files.</span></p>
<p><br>
</p>
<p></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">-rw-r--r--. 1 eishfh kalmar 12427583862 Nov 12 10:04 3Mn.vectordn_1</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">-rw-r--r--. 1 eishfh kalmar 77760 Nov 12 10:26 3Mn.vectorsodn_1</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">-rw-r--r--. 1 eishfh kalmar 77760 Nov 12 10:26 3Mn.vectorsoup_1</span></p>
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<span style="font-variant-ligatures: no-common-ligatures;">-rw-r--r--. 1 eishfh kalmar 12428559726 Nov 12 04:17 3Mn.vectorup_1</span></p>
<br>
<p></p>
<p>Here are the dayfile and output error files. These are the only error messages I got. </p>
<p><br>
</p>
<p>case.dayfile:</p>
<p><br>
</p>
<p></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;"> cycle 1 (Sat Nov 12 01:21:39 CET 2016) (100/99 to go)</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); min-height: 14px;">
<span style="font-variant-ligatures: no-common-ligatures;"></span><br>
</p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">> lapw0 -p (01:21:39) starting parallel lapw0 at Sat Nov 12 01:21:39 CET 2016</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">-------- .machine0 : 16 processors</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">14031.329u 15.362s 14:40.87 1594.6% 0+0k 90152+1974560io 175pf+0w</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">> lapw1 -up -p -c (01:36:20) starting parallel lapw1 at Sat Nov 12 01:36:20 CET 2016</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">-> starting parallel LAPW1 jobs at Sat Nov 12 01:36:20 CET 2016</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">running LAPW1 in parallel mode (using .machines)</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">1 number_of_parallel_jobs</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;"> au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188(1) 121331.481u 33186.223s 2:41:04.62 1598.7% 0+0k 0+29485672io 118pf+0w</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;"> Summary of lapw1para:</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;"> au188 k=0 user=0 wallclock=0</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">121367.583u 33215.702s 2:41:06.83 1599.1% 0+0k 288+29487024io 121pf+0w</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">> lapw1 -dn -p -c (04:17:27) starting parallel lapw1 at Sat Nov 12 04:17:27 CET 2016</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">-> starting parallel LAPW1 jobs at Sat Nov 12 04:17:27 CET 2016</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">running LAPW1 in parallel mode (using .machines.help)</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">1 number_of_parallel_jobs</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;"> au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188 au188(1) 233187.228u 100041.449s 5:47:30.00 1598.2% 0+0k 5832+35169304io 116pf+0w</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;"> Summary of lapw1para:</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;"> au188 k=0 user=0 wallclock=0</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">233263.580u 100102.639s 5:47:31.69 1598.7% 0+0k 6296+35170640io 118pf+0w</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">> lapwso -up -p -c (10:04:59) running LAPWSO in parallel mode</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">** LAPWSO crashed!</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">1233.319u 23.612s 21:29.72 97.4% 0+0k 13064+7712io 17pf+0w</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">error: command /lunarc/nobackup/users/eishfh/SRC/Wien2k14.2-iomkl/lapwsopara -up -c lapwso.def failed</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); min-height: 14px;">
<span style="font-variant-ligatures: no-common-ligatures;"></span><br>
</p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">> stop error</span></p>
-----------------------
<p></p>
<div><br>
</div>
<div>lapwso.error file:</div>
<div><br>
</div>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">** Error in Parallel LAPWSO</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">** Error in Parallel LAPWSO</span></p>
<div><br>
</div>
-----------------------
<div><br>
output error file:
<div><br>
</div>
<div>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;"> LAPW0 END</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;"> LAPW1 END</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;"> LAPW1 END</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">forrtl: severe (39): error during read, unit 9, file /lunarc/nobackup/users/eishfh/WIEN2k/GaAs_ZB/David_project/3</span><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(230, 230, 0);">Mn</span><span style="font-variant-ligatures: no-common-ligatures;">001/ALL/test-so/3</span><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(230, 230, 0);">Mn</span><span style="font-variant-ligatures: no-common-ligatures;">/./3</span><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(230, 230, 0);">Mn</span><span style="font-variant-ligatures: no-common-ligatures;">.vectordn_1</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">Image PC Routine Line Source</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">lapwso_mpi 00000000004634E3 Unknown Unknown Unknown</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">lapwso_mpi 000000000047F3C4 Unknown Unknown Unknown</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">lapwso_mpi 000000000042BA1F kptin_ 56 kptin.F</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">lapwso_mpi 0000000000431566 MAIN__ 523 lapwso.F</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">lapwso_mpi 000000000040B3EE Unknown Unknown Unknown</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">libc.so.6 00002BA34EDECB15 Unknown Unknown Unknown</span></p>
<p style="margin: 0px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: normal; font-stretch: normal; font-size: 12px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
<span style="font-variant-ligatures: no-common-ligatures;">lapwso_mpi 000000000040B2E9 Unknown Unknown Unknown</span></p>
<div><br>
</div>
<div>-----------------------</div>
<br>
<br>
Thanks,</div>
<div>Fhokrul</div>
<div><br>
</div>
<div><br>
<br>
<div style="color: rgb(0, 0, 0);">
<div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_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 Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
<b>Sent:</b> Friday, November 11, 2016 7:12 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>
<font size="2"><span style="font-size:10pt;">
<div class="PlainText">> I have repeated the calculation as you suggested. I have used current
<br>
> work directory as SCRATCH but I got the same error. I don't see<br>
> anything wrong with lapw1.<br>
<br>
You have to send us detailed error messages.<br>
<br>
It cannot be true that your SCRATCH is the working directory, when an <br>
error points to /local/slurmtmp.287632/3Mn.vectordn_1<br>
<br>
What is your error now ?<br>
<br>
Do you see this missing file:<br>
/local/slurmtmp.287632/3Mn.vectordn_1<br>
<br>
When doing ll *vector*<br>
in the "correct" directory, what length do these files have ?<br>
<br>
PS: There was a bugreport for non-square processor grids (20=4*5) and <br>
RLOs. Did you fix that ?<br>
Eventually try 16 cores only.<br>
<br>
Am 11.11.2016 um 16:01 schrieb Md. Fhokrul Islam:<br>
>> /local/slurmtmp.287632/3Mn.vectordn_1<br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: blaha@theochem.tuwien.ac.at WIEN2k: <a href="http://www.wien2k.at" id="LPlnk92702" previewremoved="true">
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The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential ...</div>
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