Dear Prof. Blaha and WIEN2k experts, I have 4 physical cores (Intel(R) Core(TM) i7-3770 CPU @ 3.40GHz). It seems that on my compilation using HT and filling up all 8 threads makes some particular calculation just a bit faster compared to the settings you have suggested, but with HT CPU gets more hot (fan is on more often), so it makes no sense. I will use the settings you have recommended.
I have now an error for the slab with spin-polarized but without spin orbit (see below part of STDOUT file). I tried to look at old emails from this group, but could not quickly find a solution. Same slab has converged before in a non-parallel mode with spin-polarized and with spin-orbit. I use cutoff 8 Ry and: K-VECTORS FROM UNIT:4 -11.0 5.5 933 emin/emax/nband in case.in1c. Regards, Lukasz ... CORE END CORE END MIXER END in cycle 22 ETEST: .3816818050000000 CTEST: 1.9705727 LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weighs written LAPW2 END LAPW2 END SUMPARA END LAPW2 - FERMI; weighs written LAPW2 END LAPW2 END SUMPARA END CORE END CORE END MIXER END in cycle 23 ETEST: .2942263650000000 CTEST: 2.3441252 LAPW0 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END FERMI - Error cp: .in.tmp: No such file or directory > stop error How many "real" cores do you have ? Most likely only 4 (the 8 comes from hyperthreading, but for numerical intensive application one should probably not use hyperthreading). So the "best" performance can probably be reached either by: OMP_NUM_THREADS=2 and 2 lines in .machines or OMP_NUM_THREADS=1 and 4 lines in .machines (it may even depend on the number of k-points in the specific case ..) On 04/16/2013 02:49 PM, pl...@physics.ucdavis.edu wrote: > Dear Prof. Blaha, > > Thank you for the answer. In the meantime I have realized this mistake. > > I have now all 8 threads practically fully utilized (HT Intel i7 in iMac) > for lapw1 and lapw2. It reduced the iteration from approx. 7.2min to > 5.5min (compared to utilizing 4 threads only with OMP_NUM_THREADS). > > I think it solves my problems for now. Again thank you for your support > and rapid answers. > > Regards, > Lukasz > > > >> Your .machines file is wrong. It contains more than one hostname per >> line (or has a localhost:2) >> >> With the proper .machines file, mpirun is not needed: >> > bash: mpirun: command not found >> >> -------------------- .machines -------------- >> 1:localhost >> 1:localhost >> >> This file with split the klist into two parts and run two lapw1-jobs >> simultaneously. >> >> On 04/16/2013 11:48 AM, pl...@physics.ucdavis.edu wrote: >>> Hello Prof. Blaha, Prof. Marks, >>> >>> ssh localhost works now without login!! >>> >>> I have more errors now when trying to run parallel mode, see below. >>> >>> In UG there are sections 5.5.1 (k-point parallelization) and 5.5.2 (MPI >>> parallelization). I understand these two modes are separate, and I would >>> like to focus on k-point parallelization for now. I am not sure why >>> there >>> is an error regarding the mpirun. My parallel_options file is now: >>> >>> setenv USE_REMOTE 0 >>> setenv MPI_REMOTE "1" >>> setenv WIEN_GRANULARITY 1 >>> >>> But with other options I have the same error. >>> >>> I would appreciate if there is something obvious which I do wrong. In >>> any >>> case I will continue to work on the issue with my IT department here. >>> >>> Regards, >>> Lukasz >>> >>> >>> >>> LAPW0 END >>> bash: mpirun: command not found >>> >>> real 0m0.001s >>> user 0m0.000s >>> sys 0m0.000s >>> Mo-bulk-so.scf1_1: No such file or directory. >>> ERROR IN OPENING UNIT: 9 >>> FILENAME: >>> ./Mo-bulk-so.vector_1 >>> STATUS: old FORM:unformatted >>> OPEN FAILED >>> >>> >>> >>> >>> -------- Original Message -------- >>> Subject: Re: [Wien] Multicore on i7 iMac >>> Date: Mon, 15 Apr 2013 08:49:39 -0500 >>> From: Laurence Marks <l-ma...@northwestern.edu> >>> Reply-To: A Mailing list for WIEN2k users >>> <wien@zeus.theochem.tuwien.ac.at> >>> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >>> >>> You may also be able to turn off USE_REMOTE and MPI_REMOTE (set both >>> to 0) and/or use something other than ssh to launch processes. >>> >>> On Mon, Apr 15, 2013 at 8:33 AM, Peter Blaha >>> <pbl...@theochem.tuwien.ac.at> wrote: >>>> Try it again. I think it ask this disturbing question only once ! >>>> >>>> otherwise: you must be able to do: >>>> >>>> ssh localhost >>>> >>>> and login without any other response. >>>> >>>>> The authenticity of host 'localhost (::1)' can't be established. >>>>> RSA key fingerprint is >>>>> 50:c3:da:fa:0c:35:c5:aa:d1:b4:c1:52:a1:18:08:c2. >>>>> Are you sure you want to continue connecting (yes/no)? yes >>>>> >>>>> ^C >>>>> >>>>> >>>>> >>>>> >>>>> >>>>> -------- Original Message -------- >>>>> Subject: Re: [Wien] Multicore on i7 iMac >>>>> Date: Mon, 15 Apr 2013 08:16:11 +0200 >>>>> From: Peter Blaha <pbl...@theochem.tuwien.ac.at> >>>>> Reply-To: A Mailing list for WIEN2k users >>> <wien@zeus.theochem.tuwien.ac.at> >>>>> To: A Mailing list for WIEN2k users >>>>> <wien@zeus.theochem.tuwien.ac.at> >>>>> >>>>> As you could see from your "top" command, only 1 core is used. >>>>> >>>>> The "simplest" thing is to set: >>>>> >>>>> export OMP_NUM_THREADS=2 (or 4) (a commented line is already in >>>>> your >>>>> .bashrc after "userconfig_lapw") >>>>> >>>>> This will use 2 (4) cores for parts of WIEN2k which uses the >>>>> mkl-library. >>>>> --------------------------- >>>>> Next is k-parallel mode (see UG for description), where you can use >>>>> all >>>>> your cores. >>>>> >>>>> We also have mpi-parallel, but I would not recommend it for a single >>>>> mac, >>>>> unless you have a problem with just one k-point. >>>>> >>>>> Please also notice the recent posting on the mailing-list about a >>>>> recommended compiler option for a Mac (-heap-arrays), otherwise you >>>>> cannot >>>>> run wien2k on larger systems >>>>> >>>>> Peter Blaha >>>>> >>>>> >>>>> >>>>> From:pl...@physics.ucdavis.edu >>>>> Date:04/14/2013 07:48 PM >>>>> To:"A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> >>>>> >>>>> Hello WIEN2k experts, >>>>> >>>>> I have a very simple question. >>>>> >>>>> Do I need to edit the .machines file for the multicore operation of >>>>> the >>>>> Intel i7 Quad Core CPU? >>>>> >>>>> My IT department (in FZ Juelich, Germany) has helped to compile Wien2k >>>>> on >>>>> an iMac with i7 CPU. It works very nice, no problem to calculate 15 >>>>> layer >>>>> slab. However, I have a feeling, that all is done on a single core, >>>>> and >>>>> this is a real waste to time. I attach the screenshot of "top" program >>>>> under the terminal, with lapw1c doing 100 k-points for band structure. >>>>> >>>>> Regards, >>>>> Lukasz >>>>> >>>>> >>>>> >>>>> _______________________________________________ >>>>> Wien mailing list >>>>> Wien@zeus.theochem.tuwien.ac.at >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> SEARCH the MAILING-LIST at: >>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>>>> >>>>> >>>>> >>>>> _______________________________________________ >>>>> Wien mailing list >>>>> Wien@zeus.theochem.tuwien.ac.at >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>>>> >>>> >>>> -- >>>> >>>> P.Blaha >>>> -------------------------------------------------------------------------- >>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >>>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >>>> Email: bl...@theochem.tuwien.ac.at WWW: >>>> http://info.tuwien.ac.at/theochem/ >>>> -------------------------------------------------------------------------- >>>> _______________________________________________ >>>> Wien mailing list >>>> Wien@zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> >>> >>> >>> -- Professor Laurence Marks Department of Materials Science and >>> Engineering Northwestern University www.numis.northwestern.edu >>> 1-847-491-3996 "Research is to see what everybody else has seen, and to >>> think what nobody else has thought" Albert Szent-Gyorgi >>> _______________________________________________ Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the >>> MAILING-LIST at: >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> >> >> -- >> >> P.Blaha >> -------------------------------------------------------------------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: bl...@theochem.tuwien.ac.at WWW: >> http://info.tuwien.ac.at/theochem/ >> -------------------------------------------------------------------------- >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html