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 <het...@fhi-berlin.mpg.de> 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 8413-4412het...@fhi-berlin.mpg.dehttp://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
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