Hi, thanks for the hints but unfortunately it didn’t solve the problem.
Cheers, Walid -- Dr.techn. Walid Hetaba Fritz-Haber-Institut der Max-Planck-Gesellschaft Department of Inorganic Chemistry Faradayweg 4-6, 14195 Berlin, Germany T: +49 30 8413-4412 [email protected] http://www.fhi-berlin.mpg.de > Am 27.04.2016 um 16:52 schrieb Laurence Marks <[email protected]>: > > I am not certain if this will work -- worth a try. > > Instead of exporting LD_LIBRARY_PATH etc yourself, use the scripts that Intel > provides. These are safer since they keep changing them. For instance, on my > cluster I have > > VERS=2015 > source /opt/intel/composer$VERS/bin/compilervars.sh intel64 > source /opt/intel/composer$VERS/mkl/bin/mklvars.sh intel64 > > # This should work always > export MKLPATH=$MKLROOT/lib/intel64 > export MKLINC=$MKLROOT/include > > Make sure that you are appropriately compiling, and check what version of > VERS to use > > > On Wed, Apr 27, 2016 at 9:42 AM, Walid Hetaba <[email protected]> > wrote: > Dear colleagues, > > I'm trying to get the parallel version of WIEN2k 14.2 running on the > institute's cluster, but I'm stuck now. > I searched the mailing list for the error message I receive, but at first > glance I did not find relevant postings. > > This is the problem I face: > The serial version of WIEN2k is running fine (also when using qsub and the > submission system). > However, when trying to use the parallel version I get the following error > when lapw1 is invoked in parallel mode: > "Intel MKL FATAL ERROR: Cannot load symbol MKLMPI_Get_wrappers." > > Here the facts on hard- and software: > I'm using WIEN2k 14.2 to run the example TiC case from the UG as a test to > see whether all works out fine. > I compiled the sofware using the Intel Cluster Studio with the Intel Fortran > Compiler 16.0, Intel C++ Compiler 16.0, Intel MKL 11.3 and Intel MPI. > I compiled it using FFTW3 and the MKL lapack, scalapack and blacs. > > The cluster consists of 37 nodes with 20 CPUs each. It is running a CentOS > Linux distribution and it is using SGE as submission system. In the > submission script orte is used as the parallel environment. > > This is what I've tried so far: > I don't know why it can't find things from the MKL as I export all my > environmental variables using the submission script, which I also checked by > printing them. > As additional information I include the submission script (WIEN2k-test-p.sh, > which is still a bit messy as I adopted it from another program for testing > reasons), the :parallel file with the error messages (which I renamed to > .parallel so that Thunderbird on Windows can handle it), the output-file > (TiC.o14540) and the .machines file. > > I get the same error messages when using OpenMPI instead of the IntelMPI, but > the output is a bit different (see TiC.o14541). > > I did try different ways to export my environmental variables (to get rid of > unnecessary stuff), also tried mpi as the parallel environment in the > submission script instead of orte. I also tried to request a different number > of slots,... > But nothing off this got me rid of this error message. > > Has anybody experienced a similar problem or are there any hints what else I > can check? > > Thanks for your help. > All the best, > Walid > > -- > Dr.techn. Walid Hetaba > > Fritz-Haber-Institut der Max-Planck-Gesellschaft > Department of Inorganic Chemistry > Faradayweg 4-6, 14195 Berlin, Germany > T: +49 30 8413-4412 > > [email protected] > http://www.fhi-berlin.mpg.de > > > > -- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu > Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
