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<p>Hello everybody</p>
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<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>
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<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>
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<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>
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<p><span style="font-family: "Courier New", monospace;">granularity:1</span></p>
<p><span style="font-family: "Courier New", monospace;">extrafine:1</span><br>
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<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>
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<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>
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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>
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<p>Best regards<br>
Christian<br>
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