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<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Laurence and Peter,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Thanks very much for your help with this. It now seems to be working OK – I’ve now ran several SCF cycles to completion on 16 cores, which is very promising.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">I will need to do some more checks to ensure that the results are correct and all of lapw0/lapw1/lapw2 are behaving properly, but for now I am very happy that it’s doing something!<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Laurence, in response to your query: "echo $WIEN_MPIRUN" came up blank, but I have added the necessary line to parallel_options, and as I say it is now working fine. I believe that, in combination
with Peter’s modified lapw1para_lapw script, has solved the issues I was having.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Best wishes,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Calum<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="EN-US">From:</span></b><span lang="EN-US"> Wien <wien-bounces@zeus.theochem.tuwien.ac.at>
<b>On Behalf Of </b>Laurence Marks<br>
<b>Sent:</b> 01 February 2023 15:06<br>
<b>To:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] Parallel execution of SCF cycle<o:p></o:p></span></p>
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<p class="MsoNormal">Check by doing "echo $WIEN_MPIRUN". If this comes up blank or something different from what we said then it MUST be added to parallel_options. If it is not there then Wien2k was not installed correctly, from the sounds of it by someone
else. If that is the case then there may be many other things <span class="gmaildefault">
<span style="font-family:"Verdana",sans-serif;color:black">odd</span></span>....<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-family:"Verdana",sans-serif;color:black">N.B., I do not understand why you can add something to $WIENROOT/parallel_options and not change $WIENROOT/lapw1para_lapw.<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"><o:p> </o:p></p>
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<p class="MsoNormal">On Wed, Feb 1, 2023 at 9:01 AM Calum Cunningham <<a href="mailto:Calum.Cunningham@uknnl.com">Calum.Cunningham@uknnl.com</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">I have added the “setenv WIEN_MPIRUN …” line to $WIENROOT/parallel_options. Is this the correct thing to do?<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Note I have not yet been able to test Peter’s new lapw1para_lapw script because I am waiting for the cluster administrators to make the change (I do not have the right permissions).<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Best wishes,<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Calum<o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><b><span lang="EN-US">From:</span></b><span lang="EN-US"> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
<b>On Behalf Of </b>Laurence Marks<br>
<b>Sent:</b> 01 February 2023 13:19<br>
<b>To:</b> A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
<b>Subject:</b> Re: [Wien] Parallel execution of SCF cycle</span><o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">In addition to what Peter said in his last post, does your parallel_options now have (as he said in an earlier post):
<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Or, did you define this somewhere else in your installation such as .bashrc (using export)?<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"> <o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">--------------------------------------------------------------------------<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Phone: +43-1-58801-165300<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Email:
<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> WIEN2k:
<a href="https://gbr01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.wien2k.at%2F&data=05%7C01%7Ccalum.cunningham%40uknnl.com%7Cada987f3e98c46103e7008db0465e96d%7C6ae79c91466c4c6fae9b5c2a99158a4e%7C0%7C0%7C638108607975426294%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=V121rsQc3S6IffzcsSos224wxS6R5LPA6Q67x5pgk%2BY%3D&reserved=0" target="_blank">
http://www.wien2k.at</a><o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">WWW:
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto">Wien mailing list<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><o:p></o:p></p>
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<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">-- <o:p></o:p></p>
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<p class="MsoNormal">Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="https://gbr01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.numis.northwestern.edu%2F&data=05%7C01%7Ccalum.cunningham%40uknnl.com%7Cada987f3e98c46103e7008db0465e96d%7C6ae79c91466c4c6fae9b5c2a99158a4e%7C0%7C0%7C638108607975582529%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=XvigYo2RkqauoGbGePj1fL1sdwuZeAIDzAeleKid0nM%3D&reserved=0" target="_blank">www.numis.northwestern.edu</a>
<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi<o:p></o:p></p>
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