<HTML><BODY><div>Dear Prof. Blaha,</div><div>Thank you for the explanation.</div><div>The general idea was hard to get from the UG. </div><div> </div><div>Sincerely </div><div>Mikhail</div><div> </div><div> </div><div> </div><blockquote style="border-left:1px solid #0857A6; margin:10px; padding:0 0 0 10px;">Пятница, 15 октября 2021, 19:37 +03:00 от Peter Blaha <pblaha@theochem.tuwien.ac.at>:<br> <div id=""><div class="js-helper js-readmsg-msg"><div><div id="style_16343158530185163266_BODY">I think (hope) the parallelization of this script is well described in<br>the UG or simply in the "online help" using -h switch. It has multiple<br>options and levels for parallelization:<br><br>psi11:/psi11/scratch> optimize_abc -h<br>USAGE: optimize_abc [-h -t 2/3 -sp -p -n X -FC X -d X -ctest X Y Z<br>-ana X -j "run_lapw -p ..." ]<br>optimizes a,(b),c lattice parameters<br>-p requires the presence of .machines (single jobstep) and<br> .machines_1...4 (9) for 4 (9) parallel jobsteps in the 2D (3D) case<br><br>The script makes a scf calculation for the present lattice parameter in<br>the case directory. This calculation uses the standerd .machines file<br>when specifying "run_lapw -p" as job.<br><br>However, then it has to make changes in 4 (or 9 for the 3Dcase)<br>directions. This can be done in serial or in parallel (using the -p<br>switch of optimize_abc). So with -p it will span 4 (9) run_lapw jobs in<br>parallel.<br>If you still have more cores available, you can in addition supply<br>.machines_1, .machines_2, ...4 (9) files.<br><br>So suppose you have 4 nodes with 16 cores each, you could put into each<br>of these .machine_X files 16 different cores (eg. in mpi), but run 4 mpi<br>jobs in parallel.<br>In addition you create a .machines with all 64 cores for the "starting<br>job" (at least if it is still efficient for your example. Remember: a<br>very small cell will run MUCH LONGER in mpi with 64 cores (or even<br>crash) then on fewer cores.<br><br>The "task" parallelization is MUCH more efficient then heavy mpi<br>parallelization.<br><br><br><br>Am 15.10.2021 um 17:28 schrieb Mikhail Nestoklon:<br>> Dear wien2k community,<br>> I am trying to use new script optimize_abc_lapw on a cluster. Something<br>> in its behavior in terms of computer power consumption confused me and I<br>> am checking how it actually works. I realized that at some point (at<br>> least when ‘doing x-zchange’) it runs lapw0 and lapw1c and not<br>> lapw0_mpi, etc. The most strange part is that when it starts it<br>> correctly uses mpi versions of the programs.<br>> Is this correct behavior?<br>> I run the script as ‘optimize_abc_lapw -p’ at the end of slurm script<br>> which prepares .machines file.<br>> The structure is hexagonal.<br>><br>> Thank you in advance.<br>> Sincerely yours,<br>> Mikhail Nestoklon<br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a href="/compose?To=Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>><br><br>--<br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: <span class="js-phone-number">+43-1-58801-165300</span> FAX: <span class="js-phone-number">+43-1-58801-165982</span><br>Email: <a href="/compose?To=blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" target="_blank">http://www.wien2k.at</a><br>WWW: <a href="http://www.imc.tuwien.ac.at" target="_blank">http://www.imc.tuwien.ac.at</a><br>-------------------------------------------------------------------------<br>_______________________________________________<br>Wien mailing list<br><a href="/compose?To=Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a></div></div></div></div></blockquote><div> </div></BODY></HTML>