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<p class="MsoNormal"><span style="mso-fareast-language:EN-US">I have added the “setenv WIEN_MPIRUN …” line to $WIENROOT/parallel_options. Is this the correct thing to do?<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">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></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 13:19<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">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">setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"<o:p></o:p></p>
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<p class="MsoNormal">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"><o:p> </o:p></p>
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<p class="MsoNormal">--------------------------------------------------------------------------<o:p></o:p></p>
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<p class="MsoNormal">Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<o:p></o:p></p>
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<p class="MsoNormal">Phone: +43-1-58801-165300<o:p></o:p></p>
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<p class="MsoNormal">Email: <a href="mailto:peter.blaha@tuwien.ac.at">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%7C9d9b4e07b3dd48d40e1a08db0456fe7a%7C6ae79c91466c4c6fae9b5c2a99158a4e%7C0%7C0%7C638108543913156104%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=s6zNHsUxobfV%2B7WJV3gh4HUbmTMWjr5Umyv55reRh%2F4%3D&reserved=0">
http://www.wien2k.at</a><o:p></o:p></p>
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<p class="MsoNormal">WWW: <a href="https://gbr01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.imc.tuwien.ac.at%2F&data=05%7C01%7Ccalum.cunningham%40uknnl.com%7C9d9b4e07b3dd48d40e1a08db0456fe7a%7C6ae79c91466c4c6fae9b5c2a99158a4e%7C0%7C0%7C638108543913156104%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=Z%2FeqUzRBVgKcpOXZC%2F9PVvGtqKI8dQB9RrSPMSdeYcE%3D&reserved=0">
http://www.imc.tuwien.ac.at</a><o:p></o:p></p>
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<p class="MsoNormal">-------------------------------------------------------------------------_______________________________________________<o:p></o:p></p>
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<p class="MsoNormal">Wien mailing list<o:p></o:p></p>
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<p class="MsoNormal"><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><o:p></o:p></p>
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<p class="MsoNormal"><a href="https://gbr01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fzeus.theochem.tuwien.ac.at%2Fmailman%2Flistinfo%2Fwien&data=05%7C01%7Ccalum.cunningham%40uknnl.com%7C9d9b4e07b3dd48d40e1a08db0456fe7a%7C6ae79c91466c4c6fae9b5c2a99158a4e%7C0%7C0%7C638108543913156104%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=ruoS9yyjFoRwdancVR%2FKqKK27otIvblkIll%2FwG2QbsU%3D&reserved=0">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><o:p></o:p></p>
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<p class="MsoNormal">SEARCH the MAILING-LIST at: <a href="https://gbr01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.mail-archive.com%2Fwien%40zeus.theochem.tuwien.ac.at%2Findex.html&data=05%7C01%7Ccalum.cunningham%40uknnl.com%7C9d9b4e07b3dd48d40e1a08db0456fe7a%7C6ae79c91466c4c6fae9b5c2a99158a4e%7C0%7C0%7C638108543913156104%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=UI8Bj2x8mjh0rrT0qxy5Zbi0v1vWE3t3fP0K60MKJG4%3D&reserved=0">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><o:p></o:p></p>
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