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
het...@fhi-berlin.mpg.de
http://www.fhi-berlin.mpg.de

> Am 27.04.2016 um 16:52 schrieb Laurence Marks <l-ma...@northwestern.edu>:
> 
> 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 8413-4412
> 
> het...@fhi-berlin.mpg.de
> 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
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