Thank you all for your hints. The links Professor Mark gave in his last Mail solved the problem (but gave me a new one to chew on).
It was a missing libmkl_blacs_lp64.so that caused the problem. Linking with lmkl_intelmpi_lp64 solved it. Obviously there are some differences in the mkl between the version we used at TU Wien and the version I’m using now. Now lapw1 is working and I’m fighting a „** testerror“ in lapw2, but I’ve got a several hours train-ride ahead to do so. ;-) Thanks for your help! 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 28.04.2016 um 07:59 schrieb Peter Blaha <pbl...@theochem.tuwien.ac.at>: > > 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 >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://firstname.lastname@example.org/index.html >> > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://email@example.com/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://firstname.lastname@example.org/index.html