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<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): process interrupted (SIGINT)<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">libmkl_blacs_inte 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 lang="EN-GB" style="font-size:10.5pt;font-family:"Arial","sans-serif";color:#252525;background:white">
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 lang="EN-GB" style="font-family:Wingdings">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 lang="EN-GB" style="mso-fareast-language:NL">PhD candidate<br>
Kavli Institute of Nanoscience<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:NL">Department of Quantum Nanoscience<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:NL">Faculty of Applied Sciences<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:NL">Delft University of Technology<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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