Dear all, Thanks for replays. In the machine there is no problem to run k-point parallelized calculations.
The .machines file for the MPI run has the form: lapw0:localhost:4 1:localhost:4 2:localhost:4 hf:localhost:4 granularity:1 It is a Debian system with sym link /bin/csh -> /etc/alternatives/csh dpkg -l csh gives ii csh 20070713-2 Shell with C-like syntax, standard login shell on BSD systems I tried to replace csh by tcsh in header of lapw1para script: #!/bin/csh -f by #!/bin/tcsh -f but there is the same error: @: Expression Syntax. The tcsh version: tcsh 6.17.02 (Astron) 2010-05-12 (x86_64-unknown-linux) options wide,nls,dl,al,kan,rh,nd,color,filec Mine problem is between the lines 266-277 in lapw1para script: set i = 1 set sumn = 0 while ($i <= $#weigh) @ weigh[$i] *= $klist @ weigh[$i] /= $sumw @ weigh[$i] /= $granularity if ($weigh[$i] == 0 ) then @ weigh[$i] ++ # oops, we divided by too big a number endif @ sumn += $weigh[$i] @ i ++ end Thanks in advance for any suggestion, Martin Gmitra Uni Regensburg On Wed, Oct 23, 2013 at 7:51 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Wrong syntax. You need a "speed" parameter. But of course, the speed should > be > the same for shared memory: > > > 1:localhost:4 > 1:localhost:4 > > Am 22.10.2013 18:42, schrieb Oliver Albertini: >> >> If the jobs are all on the same localhost, then they should all be set up >> with the same speed: >> >> lapw0:localhost:4 >> localhost:4 >> localhost:4 >> granularity:1 >> >> >> On Tue, Oct 22, 2013 at 2:21 AM, <t...@theochem.tuwien.ac.at >> <mailto:t...@theochem.tuwien.ac.at>> wrote: >> >> Hi, >> >> I don't know what is the problem, but I can just say that >> in .machines there is no line specific for the HF module. >> If lapw1 and lapw2 are run in parallel, then this will be the same for >> hf. >> >> F. Tran >> >> >> On Tue, 22 Oct 2013, Martin Gmitra wrote: >> >> Dear Wien2k users, >> >> We are running recent version of Wien2k v13.1 in k-point >> parallelization. To perform >> screened HF we believe that MPI parallelization would speed up our >> calculations. >> The calculations are intended for test reasons to be run on a >> local >> multicore maschine. >> >> Our .machines file looks like: >> lapw0:localhost:4 >> 1:localhost:4 >> 2:localhost:4 >> hf:localhost:4 >> granularity:1 >> >> Invoking x lapw0 -p >> starting parallel lapw0 at Tue Oct 22 09:15:48 CEST 2013 >> -------- .machine0 : 4 processors >> LAPW0 END >> LAPW0 END >> LAPW0 END >> LAPW0 END >> 58.2u 0.6s 0:16.92 348.4% 0+0k 0+37528io 21pf+0w >> >> run lapw0 in parallel while >> x lapw1 -up -c -p >> starting parallel lapw1 at Tue Oct 22 09:18:30 CEST 2013 >> -> starting parallel LAPW1 jobs at Tue Oct 22 09:18:30 CEST 2013 >> running LAPW1 in parallel mode (using .machines) >> Granularity set to 1 >> Extrafine unset >> @: Expression Syntax. >> 0.0u 0.0s 0:00.10 10.0% 0+0k 0+64io 0pf+0w >> error: command /temp_local/CODES/WIEN2k_v13___mpi/lapw1cpara -up >> -c >> >> uplapw1.def failed >> >> The parallel_options file looks like: >> setenv TASKSET "no" >> setenv USE_REMOTE 0 >> setenv MPI_REMOTE 0 >> setenv WIEN_GRANULARITY 1 >> >> Before starting the tests we load all libs from intel compiler >> sets WIENROOT and >> export TASKSET="no" >> export USE_REMOTE=0 >> export MPI_REMOTE=0 >> export WIEN_GRANULARITY=1 >> export WIEN_MPIRUN="mpirun -np _NP_ -machinefile _HOSTS_ >> _EXEC_" >> >> Do you have any idea while lapw1 does not start? >> Many thanks in advance, >> >> Martin Gmitra >> Uni Regensburg >> _________________________________________________ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac.__at >> <mailto:Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien >> <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 >> >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >> >> _________________________________________________ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac.__at >> <mailto:Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien >> <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 >> >> >> <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 >> > > -- > ----------------------------------------- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pbl...@theochem.tuwien.ac.at > ----------------------------------------- > > _______________________________________________ > 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