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<p style="margin-top: 0px; margin-bottom: 0px">Dear QE-users,</p>
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<p style="margin-top: 0px; margin-bottom: 0px">I tried to run a ph.x calculation on 100 processors of a system with 5 unique k-points so I used the -nk 5 command to divide the calculation into 5 pools of 20 processors. After printing which representations will
be calculated in this run, the output returns the following error message:<b></b></p>
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<p style="margin-top: 0px; margin-bottom: 0px">...</p>
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<div> Representation 469 1 modes -A To be done</div>
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<div> Representation 470 1 modes -A To be done</div>
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<div> Representation 471 1 modes -A To be done</div>
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<div> Compute atoms: 149, 150, 151, 152, 153, 154, 155, 156,</div>
<div> 157,</div>
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<div>===================================================================================</div>
<div>= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES</div>
<div>= PID 16398 RUNNING AT r3c4cn08.hopper</div>
<div>= EXIT CODE: 9</div>
<div>= CLEANING UP REMAINING PROCESSES</div>
<div>= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES</div>
<div>===================================================================================</div>
<div> Intel(R) MPI Library troubleshooting guide:</div>
<div> https://software.intel.com/node/561764</div>
<div>===================================================================================</div>
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However, if I perform the same calculation without parallellization over the unique k-points, the calculation achieves convergence without a problem.
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<p style="margin-top: 0px; margin-bottom: 0px">Parallellization over the 5 unique k-points works without a problem in the corresponding pw.x calculation. Any idea what can cause this issue? </p>
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<p style="margin-top: 0px; margin-bottom: 0px">Except for this, I had an additional question regarding the memory usage of a ph.x calculation. While running such calculations, the memory usage goes up until<span> </span><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px">approximately
200G. I</span>'m performing calculations on a cluster and the amount of memory I can use is limited. Are there general tricks/methods to reduce the memory usage of ph.x calculations?</p>
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<p style="margin-top: 0px; margin-bottom: 0px">Thanks in advance,</p>
<p style="margin-top: 0px; margin-bottom: 0px">Laurens Siemons</p>
<p style="margin-top: 0px; margin-bottom: 0px">PhD Student, UAntwerp</p>
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