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<font face="Times New Roman">Which 2016 ifort? Check in a terminal
with: ifort -v</font><br>
<font face="Times New Roman"></font><br>
<font face="Times New Roman">The Update 3 (16.0.3.210) in particular
was bad to use [1,2].</font><br>
<br>
<font face="Times New Roman"><font face="Times New Roman">Below, I
see <font color="#ff0000">libmkl_blacs_inte</font>, which
likely indicates you are using impi. You might need the Intel
2019 update 5 having the memory leak fix [3,4].</font></font><br>
<p>The <font color="#cc33cc">process interrupted (SIGINT)</font>
might be the main cause. That can happen if you used Ctrl-C [5].
I cannot remember, but it might also happen if you hit the
walltime limit [6] or if the job stopped after you closed the
terminal window shell [7].<br>
</p>
<font face="Times New Roman">[1]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15459.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15459.html</a></font><br>
<font face="Times New Roman">[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17284.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17284.html</a></font><br>
[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html</a><br>
[4]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18798.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18798.html</a><br>
<div class="moz-cite-prefix">[5]
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-November/011824.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-November/011824.html</a></div>
<div class="moz-cite-prefix">[6]
<a class="moz-txt-link-freetext" href="https://lists.sdsc.edu/pipermail/npaci-rocks-discussion/2014-January/064357.html">https://lists.sdsc.edu/pipermail/npaci-rocks-discussion/2014-January/064357.html</a><br>
</div>
<div class="moz-cite-prefix">[7]
<a class="moz-txt-link-freetext" href="https://stackoverflow.com/questions/38840656/nohup-command-in-submitting-jobs-to-cluster">https://stackoverflow.com/questions/38840656/nohup-command-in-submitting-jobs-to-cluster</a><br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 10/1/2019 2:31 AM, Luigi Maduro -
TNW wrote:<br>
</div>
<blockquote type="cite"
cite="mid:8470d4eb6ffc4886bac5ffc9276abe43@tudelft.nl">
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<div class="WordSection1">
<p class="MsoNormal"><span lang="EN-GB">Dear WIEN2k users,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">I am trying to carry out a calculation on a
supercell of MoS2 with spin-orbit coupling in parallel mode
using the WIEN2k_19.1 version. The calculation runs fine for
lapw0 and lapw1, however when it reaches lapwso the
calculation crashes and gives the following error:<br>
<br>
<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">---------------------------------------------------------------------------------------------------------------------------------------------------------------<br>
LAPW0 END<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">[1] Done mpirun -np
120 -machinefile .machine0 /home/WIEN2k_19_2/lapw0_mpi
lapw0.def >> .time00<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">LAPW1 END<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">LAPW1 END<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">[4] Done ( cd $PWD;
$t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">LAPW1 END<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">LAPW1 END<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">LAPW1 END<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">LAPW1 END<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">[6] + Done ( cd $PWD;
$t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">[5] + Done ( cd $PWD;
$t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">[3] + Done ( cd $PWD;
$t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">[2] + Done ( cd $PWD;
$t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">[1] + Done ( cd $PWD;
$t $ttt; rm -f .lock_$lockfile[$p] ) >> .time1_$loop<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">forrtl: severe (39): error during read, unit 9,
file /home/Data/MoS2_SO/MoS2_SO.vector_1<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">Image PC
Routine Line Source
<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">lapwso_mpi 000000000046BC13
Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">lapwso_mpi 0000000000490934
Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">lapwso_mpi 0000000000429158
kptin_ 60 kptin.F<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">lapwso_mpi 000000000042F7EE
MAIN__ 570 lapwso.F<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">lapwso_mpi 0000000000405C5E
Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">libc.so.6 00002B04C2A12B35
Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">lapwso_mpi 0000000000405B69
Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">forrtl: error (69): <font color="#cc33cc">process
interrupted (SIGINT)</font><o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">Image PC
Routine Line Source
<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">lapwso_mpi 0000000000523F95
Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">lapwso_mpi 0000000000521BB7
Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">lapwso_mpi 00000000004D8084
Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">lapwso_mpi 00000000004D7E96
Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">lapwso_mpi 000000000046C929
Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">lapwso_mpi 000000000047140E
Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">libpthread.so.0 00002B2A5349B370
Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">libmpi.so.12 00002B2A58D16455
Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">libmpi.so.12 00002B2A58F52D74
Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB"><font color="#ff0000">libmkl_blacs_inte</font>
00002B2A547FC015 Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">libmkl_blacs_inte 00002B2A547FF9A9
Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">libmkl_blacs_inte 00002B2A547DDF96
Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">lapwso_mpi 0000000000429FFB
kptin_ 108 kptin.F<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">lapwso_mpi 000000000042F7EE
MAIN__ 570 lapwso.F<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">lapwso_mpi 0000000000405C5E
Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">libc.so.6 00002B2A595F5B35
Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal" style="text-autospace:none"><span
lang="EN-GB">lapwso_mpi 0000000000405B69
Unknown Unknown Unknown<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB">---------------------------------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB">I have used the
intel_xe_2016 compiler to compile WIEN2k_19.1. I am using a
Beowulf style cluster where each individual node is a shared
memory machine and runs CentOS 7. A</span><span
style="font-size:10.5pt;font-family:"Arial","sans-serif";color:#252525;background:white"
lang="EN-GB"> scheduler (Maui) and a resource manager
(Torque) are both running on the master node</span><span
lang="EN-GB">. I have written a script to create a .machines
file on the fly, and for this calculation it looks like
this:<br>
<br>
1:n05-07:20<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB">1:n05-08:20<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB">1:n05-09:20<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB">1:n05-10:20<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB">1:n05-11:20<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB">1:n05-12:20<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB">lapw0:n05-07:20
n05-08:20 n05-09:20 n05-10:20 n05-11:20 n05-12:20<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB">dstart:n05-07:20
n05-08:20 n05-09:20 n05-10:20 n05-11:20 n05-12:20<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB">nlvdw:n05-07:20
n05-08:20 n05-09:20 n05-10:20 n05-11:20 n05-12:20<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB">Any suggestions for
finding/fixing the cause of the crash are highly
appreciated.
</span><span style="font-family:Wingdings" lang="EN-GB">J</span><span
lang="EN-GB"><br>
<br>
Kind regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB">Luigi Maduro<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:NL"
lang="EN-GB">PhD candidate<br>
Kavli Institute of Nanoscience<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:NL"
lang="EN-GB">Department of Quantum Nanoscience<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:NL"
lang="EN-GB">Faculty of Applied Sciences<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:NL"
lang="EN-GB">Delft University of Technology</span></p>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:8470d4eb6ffc4886bac5ffc9276abe43@tudelft.nl">
</blockquote>
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