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Dear colleagues,<br>
<br>
I'm trying to get the parallel version of WIEN2k 14.2 running on the
institute's cluster, but I'm stuck now.<br>
I searched the mailing list for the error message I receive, but at
first glance I did not find relevant postings.<br>
<br>
This is the problem I face:<br>
The serial version of WIEN2k is running fine (also when using qsub
and the submission system).<br>
However, when trying to use the parallel version I get the following
error when lapw1 is invoked in parallel mode:<br>
"Intel MKL FATAL ERROR: Cannot load symbol MKLMPI_Get_wrappers."<br>
<br>
Here the facts on hard- and software:<br>
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.<br>
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.<br>
I compiled it using FFTW3 and the MKL lapack, scalapack and blacs.<br>
<br>
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.<br>
<br>
This is what I've tried so far:<br>
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.<br>
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.<br>
<br>
I get the same error messages when using OpenMPI instead of the
IntelMPI, but the output is a bit different (see TiC.o14541).<br>
<br>
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,...<br>
But nothing off this got me rid of this error message.<br>
<br>
Has anybody experienced a similar problem or are there any hints
what else I can check?<br>
<br>
Thanks for your help.<br>
All the best,<br>
Walid<br>
<br>
<pre class="moz-signature" cols="72">--
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
<a class="moz-txt-link-abbreviated" href="mailto:hetaba@fhi-berlin.mpg.de">hetaba@fhi-berlin.mpg.de</a>
<a class="moz-txt-link-freetext" href="http://www.fhi-berlin.mpg.de">http://www.fhi-berlin.mpg.de</a></pre>
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