Thank you for the feedback. Indeed, I have installed prior to the parallel studio the openmpi library, but then I compiled FFTW3 with intelmpi I guess since I entred : export CC="icc -m64" export MPICC="mpiicc -m64" export F77="ifort -mcmodel=large" ./configure --prefix=/usr/local/fftw --enable-mpi --enable-threads make sudo make install
after that I compiled wien2k packages using ifort, icc and mpiifort in the parallel configuration, I also selected blacs provided by intel: libmkl_blacs_intelmpi_lp64 and scalapack the compilation has completed refering to no error. Do you think Openmpi previously installed may have interfered ? well I will try to remove Openmpi, recompile FFTW3 and wien2k and let you know of the outcome. Faithfully, On Fri, Nov 10, 2017 at 7:41 PM Gavin Abo <gs...@crimson.ua.edu> wrote: > That error message looks like it might be from Open MPI: > > https://github.com/open-mpi/ompi/issues/3380 > > Meaning, if you intended to compile with intelmpi, it looks like you may > have something compiled incorrectly with Open MPI instead of with > intelmpi. Did you use the right blacs library in the parallel compiler > settings in siteconfig for intelmpi? Did you compile FFTW3 with intelmpi? > On 11/10/2017 8:26 AM, Chouaib AHMANI FERDI wrote: > > Dear all, > > Thank you for the replies. > > I installed intel parallel studio 2017, which contains a fortran compiler, > MKL, Scalapack, blacs, intelmpi, then I configured FFTW3 so that F77 > compiler is ifort and enabled mpi. After that i compiled the wien2k > programs with no error in sight, so far so good. > > I wanted now to test it on a 4 cores machine Corei3 (I did not want to > risk anything with the program already installed in the 32 cores shared > memory machine). > I set 10 kpoints (3 inequivalent atoms for the test) which left me with > klist = 1 > I set .machines file like so : > 1:localhost:2 #so that 2 cores would take the job > > The SCF stops with this error in the dayfile : > > running LAPW1 in parallel mode (using .machines) > 1 number_of_parallel_jobs > localhost localhost(1)--------------------------------- > Primary job terminated normally, but 1 process returned a non-zero exit > code.. Per user-direction, the job has been aborted.----------- > --------- > mpirun detected that one or more processes exited with non-zero status, > thus the job to be terminated. The first process to do so was: > > Exit code: 127 > ... > LAPW2 crashed! > > FYI : I tried the OMP_NUM_THREADS=2 and it worked ~ 189 % CPU > But giving 1 kpoint job to 2 cores has not. > > I red all the mailing list I could find about this subject but none of > them really helped. > > May someone point out where is the problem ? > > Faithfylly, > > _______________________________________________ > 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 > -- AHMANI FERDI Chouaïb "Laboratoire Matériaux Nanomatériaux Nanomagnétisme et Enseignement des Sciences" Ecole Normale Supérieure Université Mohammed V, Rabat. Tel : +212 6 94 59 57 60
_______________________________________________ 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
