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<p>Hi,</p>
<p><br>
</p>
<p>your .machines is wrong.</p>
<p><br>
</p>
<p>The nodes for <em>lapw1 </em>are prefaced not with "lapw1:" but only with "1:".
<em>lapw2 </em>needs no line, as it takes the same nodes as lapw1 before.</p>
<p><br>
</p>
<p>So an example for your usecase would be:</p>
<p><br>
</p>
<span style="font-family:"Courier New",monospace">#</span>
<p><span style="font-family:"Courier New",monospace">dstart:g008:4 g021:4 g025:4 g028:4</span></p>
<p><span style="font-family:"Courier New",monospace">lapw0:g008:4 g021:4 g025:4 g028:4</span><br>
</p>
<p><span style="font-family:"Courier New",monospace">1:g008:4 g021:4 g025:4 g028:4</span></p>
<p><span style="font-family:"Courier New",monospace">granularity:1</span></p>
<p><span style="font-family:"Courier New",monospace">extrafine:1<br>
</span></p>
<p><br>
</p>
<p>The line starting with "1:" has to be repeated (with different nodes, of course) x times, if you want to run x k-points in parallel (you can find more details about this in the usersguide, pages 84-91).<span style="font-family:"Courier New",monospace"></span></p>
<p><br>
</p>
<p>Regards,</p>
<p>Thomas<br>
</p>
<p><br>
</p>
<p>PS: As a sidenote: Both <em>dstart </em>and <em>lapw0 </em>parallelize over atoms, so 16 nodes might not be the best choice for your example.<br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>Von:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> im Auftrag von Christian Søndergaard Pedersen <chrsop@dtu.dk><br>
<b>Gesendet:</b> Montag, 12. Oktober 2020 09:06<br>
<b>An:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Betreff:</b> [Wien] .machines for several nodes</font>
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<p>Hello everybody</p>
<p><br>
</p>
<p>I am new to WIEN2k, and am struggling with parallellizing calculations on our HPC cluster beyond what can be achieved using OMP. In particular, I want to execute run_lapw and/or runsp_lapw running on four identical nodes (16 cores each), parallellizing over
k points (unless there's a more efficient scheme). To achieve this, I try to mimic the example from the User Guide (without the extra Alpha node), but my .machines-file does not work the way I intended. This is what I have:</p>
<p><br>
</p>
<p><span style="font-family:"Courier New",monospace">#</span></p>
<p><span style="font-family:"Courier New",monospace">dstart:g008:4 g021:4 g025:4 g028:4</span></p>
<p><span style="font-family:"Courier New",monospace">lapw0:g008:4 g021:4 g025:4 g028:4</span><br>
</p>
<p><span style="font-family:"Courier New",monospace">lapw1:g008:4 g021:4 g025:4 g028:4</span></p>
<p><span style="font-family:"Courier New",monospace">lapw2:g008:4 g021:4 g025:4 g028:4</span><br>
</p>
<p><span style="font-family:"Courier New",monospace">granularity:1</span></p>
<p><span style="font-family:"Courier New",monospace">extrafine:1</span><br>
</p>
<p><br>
</p>
<p>The node names gxxx are read from SLURM_JOB_NODELIST in the submit script, and a couple of regular expressions generate the above lines. Afterwards, my job script does the following:<br>
</p>
<p><br>
</p>
<p><span style="font-family:"Courier New",monospace">srun hostname -s > slurm.hosts</span><br>
<span style="font-family:"Courier New",monospace">run_lapw -p</span><br>
<br>
which results in a job that idles for the entire walltime and finishes with a CPU efficiency of 0.00%. I would appreciate any help in figuring out where I've gone wrong.<br>
</p>
<p><br>
</p>
<p>Best regards<br>
Christian<br>
</p>
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