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<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">Dear Wien2k users,</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><br>
</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"> I am trying to do some calculation with a large system with mpi version but having problem with </p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">running the job. I have compiled Wien2k 14.2 with intel libraries and have generated all mpi executables.</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">But our system requires us to use srun instead of mpirun. So I have changed parallel options to</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><span style="font-family: monospace;"><br>
</span></p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><span style="font-family: monospace;">srun -n _NP_ -machinefile _HOSTS_ _EXEC_. </span><br>
</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><span style="font-family: monospace;"><br>
</span></p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><span style="font-family: monospace;">I also have tried other options that I saw in the mailing list </span></p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><span style="font-family: monospace;"><br>
</span></p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><span style="font-family: monospace;"> srun -n _NP_<br>
</span></p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><span style="font-family: monospace;"><br>
</span></p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><span style="font-family: monospace;">but that didn't work. No new files are created and the dayfile is stuck</span></p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><span style="font-family: monospace;">in lapw0. </span></p>
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</span></p>
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case.dayfile:</div>
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Calculating GaAs in /lunarc/nobackup/users/eishfh/WIEN2k/test/GaAs</div>
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on au054 with PID 189944</div>
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using WIEN2k_14.2 (Release 15/10/2014) in /lunarc/nobackup/users/eishfh/SRC/Wien2k14.2-mpi</div>
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<br>
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<br>
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start (Thu Jun 9 13:14:39 CEST 2016) with lapw0 (100/99 to go)</div>
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<br>
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cycle 1 (Thu Jun 9 13:14:39 CEST 2016) (100/99 to go)</div>
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<br>
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> lapw0 -p (13:14:39) starting parallel lapw0 at Thu Jun 9 13:14:39 CEST 2016</div>
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-------- .machine0 : 4 processors</div>
<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">-------------------</span>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"></p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><span style="font-family: monospace;"><br>
</span></p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><span style="font-family: monospace;">I understood from the userguide that the -p option in runsp_lapw picks up </span></p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><span style="font-family: monospace;">mpi version </span><span style="font-family: monospace;">depending on the form of the .machines file. </span><span style="font-family: monospace;">Here
is the </span></p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><span style="font-family: monospace;"></span><span style="font-family: monospace;">.machines file that I have used for this test calculation.</span><span style="font-family: monospace;"> </span></p>
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</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"></p>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
#</div>
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lapw0:au165 au165 au165 au165 </div>
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1:au165 au165 au165 au165 </div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
granularity:1</div>
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extrafine:1</div>
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lapw2_vector_split:2</div>
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<br>
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<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
<span style="font-family: monospace;">So I am wondering if anyone can tell me how can I fix the problem.</span><br>
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<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">Thanks,</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">Fhokrul</p>
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