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??
________________________________ From: Peter Blaha <pbl...@theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> Sent: Thu, June 9, 2011 10:18:30 PM Subject: Re: [Wien] K-point parallel with MPI What about reading the usersguide first ? Am 09.06.2011 15:17, schrieb moshi uddin: > Dear wien2k users, > 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 > the PCs. > Anyone, please help us to install it. > Thanks in advanced.. > regards, > moshi >----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- >- > *From:* Peter Blaha <pblaha at theochem.tuwien.ac.at> > *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> > *Sent:* Thu, June 9, 2011 6:50:24 PM > *Subject:* Re: [Wien] K-point parallel with MPI > > We don't know what: "even though I have my .machines file set up correctly" >means ... > > Check $WIENROOT/parallel_options. You should have zeros for > > USE_REMOTE 1 or 0 is "active" for k-point parallelization only (not your case) > you will use ssh (or not) when using serial k-parallelization. > > MPI_REMOTE 1 or 0 is "active" for mpi-only or mixed mpi + k-point >parallelization. > for MPI_REMOTE=1 you would ssh to the nodes and then span an mpi job there, > MPI_REMOTE=0 should start the mpijob on the "master-node" and use the >corresponding machines file > to know where the jobs are actually running. > > In lapw1para there is clearly a "background" symbol & in the corresponding >lines: > > if ($mpiremote == 1) then > set remotemachine = `head -1 .machine$p` > ($remote $remotemachine "cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]") >>>.time1_$loop & > else > (cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]) >>.time1_$loop & <-------- > endif > > so it should start all k-point lapw1mpi jobs in parallel (with a delay of 1 >second or so). > > Maybe your mpi does not support running of 2 mpi-jobs at the same time and >blocks the second? > Try it out with k-parallel only and USE_REMOTE=0 > > Am 09.06.2011 11:55, schrieb David Tompsett: > > Dear All, > > > > I have a general question about installing Wien2k 11 without being able to >use remote passwordless ssh. > > > > 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 > > 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. > > > > 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? > > > > Many thanks, > > David Tompsett. > > > > > > > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at > zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.at <mailto:blaha at > theochem.tuwien.ac.at>WWW: >http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110609/942bdfb2/attachment.htm>