[Wien] error while loading shared libraries libmpi_usempif08.so.40

[Gavin Abo]

> Will you help me now how to locate the "libmpi_usempif08.so.40"

The libmpi_usempif08.so.40 seems to be a Open MPI file based on the 
webpage at:

https://superuser.com/questions/1500931/error-in-linking-libmpi-so

It looks like Shared Memory Open MPI might have got linked in when you 
compiled which is mentioned at:

http://www.serc.iisc.ac.in/message-passing-toolkit-cray/

That seems problematic since you have 
"current:BLACS_LIBNAME:libmkl_blacs_intelmpi_lp64" for linking Intel MPI 
instead of Open MPI in your compile options that you showed at:

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21245.html

As was hinted at in

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21247.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21237.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21065.html

you should not mix different MPI such Intel MPI and Open MPI together.

At http://www.serc.iisc.ac.in/software/programming-environment-cray/ it has:

/Report Problems to://
//If you encounter any problem in using this software please report to 
SERC helpdesk at the email addresshelpdesk.serc at auto.iisc.ac.in or 
contact System Administrators in #103, SERC./

So you will probably have to communicate with your SERC HELPDESK or 
System Administrators about the problem since at [1] as I see 
"compilers_and_libraries_2019.5.281" in your compiler options where 
version 19 [3] seems to mismatch with the version 17 of 17.0.4.196 shown at:

[2] http://www.serc.iisc.ac.in/intel-mkl/

That might indicate that the documentation on the above website is out 
of date and that you have have to contact the SERC HELPDESK to get it 
updated with the new information.

[3] 
https://software.intel.com/content/www/us/en/develop/articles/intel-compiler-and-composer-update-version-numbers-to-compiler-version-number-mapping.html

> I would like to know, Is there any relation to the mentioned error and 
> OMP_SWITCH.

I do not see any relation as Open MPI and Openmp are different.

Open MPI is used for mpi:

https://www.open-mpi.org/

Openmp (OMP_SWITCH:-qopenmp) is used for multithreading:

https://software.intel.com/content/www/us/en/develop/documentation/fortran-compiler-oneapi-dev-guide-and-reference/top/compiler-reference/compiler-options/compiler-option-details/offload-compilation-options-openmp-options-and-parallel-processing-options/qopenmp-qopenmp.html

> Do you suggest that I must install wien2k by loading the cray-mpich 
> module instead of the intel module.?

I have no experience with the cray compilers/libraries with WIEN2k, so I 
have no advice to give on that.  If I were using that hpc, I would 
probably try using for WIEN2k the Intel MPI by using load PrgEnv-intel 
and unload cray-libsci as mentioned at [2] as well as module load intel 
mentioned at:

http://www.serc.iisc.ac.in/compiler-environment-cray/

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