[DFTB-Plus-User] Error with mpifx and scalapack location

[Bálint Aradi]

Dear Manuel,

Look at the issue here:

https://github.com/dftbplus/dftbplus/issues/1149

You would probably have to specify the SCALAPACK libraries explicitely. 
The Scalapack detection is not as smooth, as it should be currently. (In 
contrast to Lapack, CMake does not offer a detection module for 
Scalapack...)

Best regards,

Bálint


On 25.01.23 16:25, Manuel Pérez Escribano wrote:
> Dear,
> 
> I am trying to compile the source code of DFTB+ to be able to run it 
> using MPI parallelization. This is the command I have been trying to 
> build the code:
> 
> FC=mpiifort CC=mpicc cmake 
> -DCMAKE_INSTALL_PREFIX=/home/perez/soft/dftbplus-22.2/bin 
> -DSCALAPACK_LIBRARY_DIR=/home/perez/soft/intel/oneapi/mkl/2022.1.0/lib/intel64/ -B _build .
> 
> Cmake starts normally and the last lines of the prompt are:
> 
> -- Found BLAS: 
> /home/perez/soft/intel/oneapi/mkl/2022.1.0/lib/intel64/libmkl_intel_lp64.so;/home/perez/soft/intel/oneapi/mkl/2022.1.0/lib/intel64/libmkl_intel_thread.so;/home/perez/soft/intel/oneapi/mkl/2022.1.0/lib/intel64/libmkl_core.so;/home/perez/soft/intel/oneapi/compiler/2022.1.0/linux/compiler/lib/intel64_lin/libiomp5.so;-lm;-ldl
> -- Found CustomBlas: 
> /home/perez/soft/intel/oneapi/mkl/2022.1.0/lib/intel64/libmkl_intel_lp64.so;/home/perez/soft/intel/oneapi/mkl/2022.1.0/lib/intel64/libmkl_intel_thread.so;/home/perez/soft/intel/oneapi/mkl/2022.1.0/lib/intel64/libmkl_core.so;/home/perez/soft/intel/oneapi/compiler/2022.1.0/linux/compiler/lib/intel64_lin/libiomp5.so;-lm;-ldl
> -- Looking for Fortran cheev
> -- Looking for Fortran cheev - found
> -- A library with LAPACK API found.
> -- Found CustomLapack: 
> /home/perez/soft/intel/oneapi/mkl/2022.1.0/lib/intel64/libmkl_intel_lp64.so;/home/perez/soft/intel/oneapi/mkl/2022.1.0/lib/intel64/libmkl_intel_thread.so;/home/perez/soft/intel/oneapi/mkl/2022.1.0/lib/intel64/libmkl_core.so;/home/perez/soft/intel/oneapi/compiler/2022.1.0/linux/compiler/lib/intel64_lin/libiomp5.so;-lm;-ldl;-lm;-ldl
> -- MpiFx: Using source in external/mpifx/origin
> CMake Error at 
> /usr/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:164 (message):
>    Could NOT find CustomScalapack (missing: SCALAPACK_LIBRARY)
> Call Stack (most recent call first):
>    /usr/share/cmake/Modules/FindPackageHandleStandardArgs.cmake:445 
> (_FPHSA_FAILURE_MESSAGE)
>    cmake/Modules/FindCustomScalapack.cmake:112 
> (find_package_handle_standard_args)
>    CMakeLists.txt:191 (find_package)
> 
> Seems like Scalapack and Blas are found but then MPIFx is not able to 
> locate them. Is there any way of avoiding this error? Maybe forcing 
> MpiFx to use the same Scalapack that is used for DFTB+? I am not sure 
> whether it is possible or what to look at.
> 
> Thank you very much and best regards,
> 
> Manuel
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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