<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:'times new roman', 'new york', times, serif;font-size:12pt"><div>I have read it all about that in chapter 4.0 (K-point parallelization), but it seems like it is bit difficult for me to do since I am totally new about wien2k and parallelization. What I do understand is that first I need to do parallelization and then install it. Am I right??</div><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><br><div style="font-family:arial, helvetica, sans-serif;font-size:13px"><font size="2" face="Tahoma"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Peter Blaha <pblaha@theochem.tuwien.ac.at><br><b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br><b><span style="font-weight: bold;">Sent:</span></b> Thu, June 9, 2011 10:18:30
PM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] K-point parallel with MPI<br></font><br>
What about reading the usersguide first ?<br><br>Am 09.06.2011 15:17, schrieb moshi uddin:<br>> Dear wien2k users,<br>> Could anyone please help to install k-point patallelization. I have 7 desktop with i7 processor. Can anyone send me the steps that i need to follow, i am using CentOS 5.5 for all<br>> the PCs.<br>> Anyone, please help us to install it.<br>> Thanks in advanced..<br>> regards,<br>> moshi<br>> -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------<br>> *From:* Peter Blaha <<a ymailto="mailto:pblaha@theochem.tuwien.ac.at" href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>><br>> *To:* A Mailing list for WIEN2k users <<a ymailto="mailto:wien@zeus.theochem.tuwien.ac.at"
href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>> *Sent:* Thu, June 9, 2011 6:50:24 PM<br>> *Subject:* Re: [Wien] K-point parallel with MPI<br>><br>> We don't know what: "even though I have my .machines file set up correctly" means ...<br>><br>> Check $WIENROOT/parallel_options. You should have zeros for<br>><br>> USE_REMOTE 1 or 0 is "active" for k-point parallelization only (not your case)<br>> you will use ssh (or not) when using serial k-parallelization.<br>><br>> MPI_REMOTE 1 or 0 is "active" for mpi-only or mixed mpi + k-point parallelization.<br>> for MPI_REMOTE=1 you would ssh to the nodes and then span an mpi job there,<br>> MPI_REMOTE=0 should start the mpijob on the "master-node" and use the corresponding machines file<br>> to know where the jobs are actually running.<br>><br>> In lapw1para there is clearly a "background" symbol & in the corresponding
lines:<br>><br>> if ($mpiremote == 1) then<br>> set remotemachine = `head -1 .machine$p`<br>> ($remote $remotemachine "cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]") >>.time1_$loop &<br>> else<br>> (cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]) >>.time1_$loop & <--------<br>> endif<br>><br>> so it should start all k-point lapw1mpi jobs in parallel (with a delay of 1 second or so).<br>><br>> Maybe your mpi does not support running of 2 mpi-jobs at the same time and blocks the second?<br>> Try it out with k-parallel only and USE_REMOTE=0<br>><br>> Am 09.06.2011 11:55, schrieb David Tompsett:<br>> > Dear All,<br>> ><br>> > I have a general question about installing Wien2k 11 without being able to use remote passwordless ssh.<br>> ><br>> > In the installation that I have my sysadmin chose "yes" to the shared memory question in siteconfig. I
then have attempted running mixed k-parallel/MPI jobs. What I have found<br>> > happens is that the mpirun calls for each group of k-points are issued sequentially rather than in parallel, even though I have my .machines file set up correctly.<br>> ><br>> > Can anyone advise me as to how I can alter my installation setup so that the MPI calls for each k-point group will be called at the same time?<br>> ><br>> > Many thanks,<br>> > David Tompsett.<br>> ><br>> ><br>> ><br>> > _______________________________________________<br>> > Wien mailing list<br>> > <a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at"
href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br><span>>> <a target="_blank" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a></span><br>><br>> --<br>><br>> P.Blaha<br>> --------------------------------------------------------------------------<br>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>> Email: <a ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> <mailto:<a ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a><span>>WWW: <a target="_blank" href="http://info.tuwien.ac.at/theochem/">http://info.tuwien.ac.at/theochem/</a></span><br>>
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target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br>-- <br><br> P.Blaha<br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>Email: <a ymailto="mailto:blaha@theochem.tuwien.ac.at" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a><br>--------------------------------------------------------------------------<br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at"
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