Install the abacus failed with DCU on Sugon platform

[pxlxingliang]

Details

I try to install abacus (the latest version: v3.5.4) with DCU on Sugon platform with below commands:

module purge
module load compiler/rocm/dtk-22.10
module load compiler/devtoolset/7.3.1
module load compiler/cmake/3.17.2
module load mpi/hpcx/2.6.0/gcc-7.3.1

lib_path=/public/home/abacus/libs #the path of fftw，openblas和scalapack

test -d build-dcu || mkdir build-dcu

CC=clang CXX=clang++ cmake -B build-dcu -DUSE_OPENMP=OFF -DENABLE_LCAO=OFF -DFFTW3_DIR=${lib_path}/fftw-3.3.10/install -DLAPACK_DIR=${lib_path}/OpenBLAS_install/lib -DSCALAPACK_DIR=${lib_path}/scalapack-2.2.0 -DUSE_ROCM=ON -DCOMMIT_INFO=OFF

cd ./build-dcu
make
cd ..

But it is failed, and I get the error message:

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

• Yes, I have read the FAQ part on online manual.

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[caic99]

Hi @pxlxingliang ,
Would you attach the whole configuring log as text? Thanks.

[pxlxingliang]

test.zip
@caic99 Please check it.

[caic99]

@pxlxingliang And also the screen output, please

[caic99]

@yizeyi18 Could you please take a look? Seems that LAPACK::LAPACK target is not created correctly.
Ref: #3623

[yizeyi18]

In your command line, LAPACK_DIR was set as ${lib_path}/OpenBLAS_install/lib; may you try ${lib_path}/OpenBLAS_install, as done in SCALAPACK_DIR?
#3623 should not affect here, as it is merged after release of v3.5.4; according to FindLAPACK.cmake, path to find openblas should be ${LAPACK_DIR}/lib.

EDIT: here it seems #3623 was enabled for unknown reason: bfe2925 introduces BLAS::BLAS for compatibility to more BLAS library, which appeared here.

EDIT2: The cmake log shows that libopenblas.so was found, but the target is still not found, this is strange. Which version of cmake do you use?

EDIT3: I see the cmake on Sugon Platform: 3.17.2 in /public/software/compiler/cmake-3.17.2, with its FindBLAS.cmake at /public/software/compiler/cmake-3.17.2/share/cmake-3.17/Modules/FindBLAS.cmake, an old script only sets BLAS_LIBRARIES but no target; similar does FindLAPACK.cmake. It's a tragedy that foretold in #3623 (comment) becomes true.

[pxlxingliang]

I used a higher cmake version 3.23.3, and abacus can be installed successfully.

[caic99]

EDIT3: I see the cmake on Sugon Platform: 3.17.2 in /public/software/compiler/cmake-3.17.2, with its FindBLAS.cmake at /public/software/compiler/cmake-3.17.2/share/cmake-3.17/Modules/FindBLAS.cmake, an old script only sets BLAS_LIBRARIES but no target; similar does FindLAPACK.cmake. It's a tragedy that foretold in #3623 (comment) becomes true.

@yizeyi18 Since ABACUS supports CMake 3.16+, please add a target if not present for forward compatibility.

[yizeyi18]

@caic99 would we continue using cmake's FindBLAS/LAPACK in this fix, and add some wrapper to support old versions? Or go back to abacus's FindLAPACK?

[caic99]

@caic99 would we continue using cmake's FindBLAS/LAPACK in this fix, and add some wrapper to support old versions?

That would be fine!

[yizeyi18]

@caic99 PR submitted, please take a look.