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I can compile ABACUS with USE_CUDA=1 or ENABLE_DEEPKS=1.
But I can't compile with USE_CUDA=1 and ENABLE_DEEPKS=1 simultaneously.
The cmake error is:
CMake Error at cmake/FindMKL.cmake:87 (add_library):
add_library cannot create ALIAS target "IntelMKL::MKL" because another
target with the same name already exists.
Call Stack (most recent call first):
/home/xuan/03_library/libtorch-2.3.1/share/cmake/Caffe2/public/mkl.cmake:1 (find_package)
/home/xuan/03_library/libtorch-2.3.1/share/cmake/Caffe2/Caffe2Config.cmake:113 (include)
/home/xuan/03_library/libtorch-2.3.1/share/cmake/Torch/TorchConfig.cmake:68 (find_package)
CMakeLists.txt:499 (find_package)
-- Found Torch: /home/xuan/03_library/libtorch-2.3.1/lib/libtorch.so
-- Checking for one of the modules 'libxc'
-- Found Libxc: /home/xuan/03_library/libxc/libxc-5.2.3/lib/libxc.a
-- Found Libxc: version 5.2.3
-- Configuring incomplete, errors occurred!
I used oneapi of 2022. If I use the 2024 version, it seems that there is a mismatch between compiler and cudatoolkit, with the error of "Could not find librt library, needed by CUDA::cudart_static" @dyzheng@caic99@dzzz2001 Can you help me?
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The text was updated successfully, but these errors were encountered:
Actually, compiling with GCC works fine. It seems that Intel oneAPI does not naturally support CUDA very well:
~/abacus-develop (develop) $ gcc -v
......
gcc version 12.3.0 (Ubuntu 12.3.0-1ubuntu1~22.04)
~/abacus-develop (develop) $ cmake -B build -DELPA_INCLUDE_DIR=~/Softwares/elpa-2024.05.001/elpa -DELPA_LIBRARIES=~/Softwares/elpa-2024.05.001/lib/libelpa_openmp.so -DCMAKE_PREFIX_PATH=~/Softwares/elpa-2024.05.001/lib -DENABLE_LIBXC=1 -DUSE_CUDA=1 -DENABLE_DEEPKS=1 -DTorch_DIR=~/Softwares/libtorch/share/cmake/Torch/ -Dlibnpy_INCLUDE_DIR=~/Softwares/libnpy/include
-- The CXX compiler identification is GNU 12.3.0
-- Detecting CXX compiler ABI info
-- Detecting CXX compiler ABI info - done
-- Check for working CXX compiler: /usr/bin/c++ - skipped
-- Detecting CXX compile features
-- Detecting CXX compile features - done
-- Found Git: /usr/bin/git (found version "2.34.1")
-- Found git: attempting to get commit info...
-- Current commit hash: e7b5c1257
-- Last commit date: Wed Feb 19 17:34:48 2025 +0800
-- Found Cereal: /usr/include
-- Found PkgConfig: /usr/bin/pkg-config (found version "0.29.2")
-- Found ELPA: ~/Softwares/elpa-2024.05.001/lib/libelpa_openmp.so
-- Performing Test ELPA_VERSION_SATISFIES
-- Performing Test ELPA_VERSION_SATISFIES - Success
-- Found MPI_CXX: /usr/lib/x86_64-linux-gnu/openmpi/lib/libmpi_cxx.so (found version "3.1")
-- Found MPI: TRUE (found version "3.1")
-- Looking for C++ include pthread.h
-- Looking for C++ include pthread.h - found
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success
-- Found Threads: TRUE
-- Found OpenMP_CXX: -fopenmp (found version "4.5")
-- Found OpenMP: TRUE (found version "4.5")
-- Looking for a CUDA compiler
-- Looking for a CUDA compiler - /usr/local/cuda-12.1/bin/nvcc
-- Found CUDAToolkit: /usr/local/cuda-12.1/include (found version "12.1.66")
-- The CUDA compiler identification is NVIDIA 12.1.66
-- Detecting CUDA compiler ABI info
-- Detecting CUDA compiler ABI info - done
-- Check for working CUDA compiler: /usr/local/cuda-12.1/bin/nvcc - skipped
-- Detecting CUDA compile features
-- Detecting CUDA compile features - done
-- Found FFTW3: /usr/lib/x86_64-linux-gnu/libfftw3_omp.so
-- Looking for sgemm_
-- Looking for sgemm_ - not found
-- Looking for sgemm_
-- Looking for sgemm_ - found
-- Found BLAS: /usr/lib/x86_64-linux-gnu/libopenblas.so
-- Looking for cheev_
-- Looking for cheev_ - found
-- Found LAPACK: /usr/lib/x86_64-linux-gnu/libopenblas.so;-lm;-ldl
-- Found ScaLAPACK: /usr/lib/x86_64-linux-gnu/libscalapack-openmpi.so
-- Could NOT find MKL (missing: MKL_DIR)
-- Found MKL_SCALAPACK: MKL_SCALAPACK-NOTFOUND
-- Found Torch: ~/Softwares/libtorch/lib/libtorch.so
-- Checking for one of the modules 'libxc'
-- Found Libxc: ~/Softwares/libxc-7.0.0-install/lib/libxc.a
-- Found Libxc: version 7.0.0
-- Configuring done
-- Generating done
-- Build files have been written to: ~/abacus-develop/build
~/abacus-develop (develop) $ cmake --build build -j32
......
[100%] Building CXX object CMakeFiles/abacus.dir/source/main.cpp.o
[100%] Linking CXX executable abacus
[100%] Built target abacus
Describe the bug
I can compile ABACUS with USE_CUDA=1 or ENABLE_DEEPKS=1.
But I can't compile with USE_CUDA=1 and ENABLE_DEEPKS=1 simultaneously.
The cmake error is:
I used oneapi of 2022. If I use the 2024 version, it seems that there is a mismatch between compiler and cudatoolkit, with the error of "Could not find librt library, needed by CUDA::cudart_static"
@dyzheng @caic99 @dzzz2001 Can you help me?
Expected behavior
No response
To Reproduce
No response
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)
The text was updated successfully, but these errors were encountered: