Don't know if this is the problem here, but very often the problem is
the blacks-library. There are several versions of blacks in the mkl and
they must be chosen according to your mpi. Of course there is a version
for intel-mpi, but it must be the correct library for each mpi.
Am 27.04.2016 um 16:42 schrieb Walid Hetaba:
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
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