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

[Benjamin Hourahine]

Hello Manuel,

you can probably also set it on the comand line for cmake, something like
-DSCALAPACK_LIBRARY="mkl_scalapack_lp64;mkl_blacs_openmpi_lp64"
if it's already in path, but unable to work out what to use.

Regards

Ben

       Dr. B. Hourahine, SUPA, Department of Physics,
     University of Strathclyde, John Anderson Building,
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________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Bálint Aradi <aradi at uni-bremen.de>
Sent: 30 January 2023 07:48
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] Error with mpifx and scalapack location

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Dear Manuel,

Look at the issue here:

https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fdftbplus%2Fdftbplus%2Fissues%2F1149&data=05%7C01%7Cbenjamin.hourahine%40strath.ac.uk%7Ce329496ef7d845852d0e08db029674d9%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C638106617440416565%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=OetSPjQE1d9KnResEjacqLyQuN0wygqya8gRXLWhj0U%3D&reserved=0

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
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