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

[Benjamin Hourahine]

Hello Manuel,

Which Intel OneAPI toolkit did you install? The HPC version would be needed for MPI parallel compilation:
https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html


Regards

Ben


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________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Manuel P?rez Escribano <manuel.perez-escribano at uv.es>
Sent: Wednesday, January 25, 2023 3:25:45 PM
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: [DFTB-Plus-User] Error with mpifx and scalapack location

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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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