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<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">All of this can be done on the fly, you don’t have to stop the scf cycle. From the next iteration onwards, the new .machines file will be used.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">As long as you have more k-points than cores, keep OMP_NUM_THREADS=1. It might help only a little when you have idle cores. But even then, you better start a second calculation to use
these.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Stefaan<o:p></o:p></span></p>
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<p class="MsoNormal"><b><span lang="NL">Van:</span></b><span lang="NL"> Wien [mailto:wien-bounces@zeus.theochem.tuwien.ac.at]
<b>Namens </b>Chouaib AHMANI FERDI<br>
<b>Verzonden:</b> vrijdag 10 november 2017 17:36<br>
<b>Aan:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Onderwerp:</b> [Wien] modify .machines file and resume SCF cycle<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-family:"Georgia",serif">Greetings Wien2k users,<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Georgia",serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Georgia",serif">As the title implies, is it possible to stop an SCF cycle, modify the .machines files, maybe add some machines (localhost) or set OMP_NUM_THREADS=2 instead of one, and then resume the SCF with the
prompt "run SCF anyway" ? and if so, would it compromise the calculation ? <o:p>
</o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Georgia",serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Georgia",serif">PS: it would be helpful with managing several calculations and priorities that may change in time, and also considering convergence duration of days not hours.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Georgia",serif">PS 2: Setting OMP_NUM_THREADS=2 and yet leaving the N lines of localhost intact will certainly double the number of cores involved but would that double the RAM memory (or resolution) of each process
?<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Georgia",serif"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Georgia",serif">Faithfully, <br clear="all">
<o:p></o:p></span></p>
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-- <o:p></o:p></p>
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<p class="MsoNormal"><span style="font-family:"Georgia",serif;color:#0B5394;background:white">AHMANI FERDI Chouaïb</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-family:"Georgia",serif;color:#0B5394;background:white">"Laboratoire Matériaux Nanomatériaux Nanomagnétisme </span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-family:"Georgia",serif;color:#0B5394;background:white"> et Enseignement des Sciences"</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-family:"Georgia",serif;color:#0B5394;background:white">Ecole Normale Supérieure</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-family:"Georgia",serif;color:#0B5394;background:white">Université Mohammed V, </span><span style="font-size:9.5pt;font-family:"Georgia",serif;color:#0B5394;background:white">Rabat. </span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-family:"Georgia",serif;color:#0B5394;background:white">Tel :
</span><span style="font-family:"Trebuchet MS",sans-serif;color:#0B5394;background:white">+212 6 94 59 57 60</span><o:p></o:p></p>
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