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