Is it possible to compile ABACUS with `icpx` (2024.x) using `-DUSE_CUDA=1`?

[AsTonyshment]

Details

I am attempting to build ABACUS with NVIDIA GPU support. However, I encountered an issue where the build can only be successfully compiled using gcc. When using icpx, the compilation fails with the following error, suggesting an unsupported clang version.

The cmake command I used is:

cmake -B build -DMPI_CXX_COMPILER=mpiicpx -DCMAKE_CXX_COMPILER=icpx -DUSE_CUDA=1

Output:

-- The CXX compiler identification is IntelLLVM 2024.2.0
-- Detecting CXX compiler ABI info
-- Detecting CXX compiler ABI info - done
-- Check for working CXX compiler: /opt/intel/oneapi/2024.2/bin/icpx - 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: 6224f10b9
-- Last commit date: Thu Sep 19 22:28:15 2024 +0800
-- Found Cereal: /usr/include  
-- Found PkgConfig: /usr/bin/pkg-config (found version "0.29.2") 
-- Found ELPA: /usr/local/lib/libelpa_openmp.so  
-- Performing Test ELPA_VERSION_SATISFIES
-- Performing Test ELPA_VERSION_SATISFIES - Success
-- Found MPI_CXX: /opt/intel/oneapi/2024.2/lib/libmpicxx.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: -fiopenmp  
-- Found OpenMP: TRUE   
-- 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") 
CMake Error at /usr/share/cmake-3.22/Modules/CMakeDetermineCompilerId.cmake:726 (message):
  Compiling the CUDA compiler identification source file
  "CMakeCUDACompilerId.cu" failed.

  Compiler: /usr/local/cuda-12.1/bin/nvcc

  Build flags:

  Id flags:
  --keep;--keep-dir;tmp;-ccbin=/opt/intel/oneapi/2024.2/bin/icpx;-gencode=arch=compute_60,code=sm_60;-gencode=arch=compute_70,code=sm_70;-gencode=arch=compute_75,code=sm_75;-gencode=arch=compute_80,code=sm_80;-gencode=arch=compute_86,code=sm_86;-gencode=arch=compute_89,code=sm_89;-gencode=arch=compute_90,code=sm_90
  -v

  

  The output was:

  1

  #$ _NVVM_BRANCH_=nvvm

  #$ _SPACE_=

  #$ _CUDART_=cudart

  #$ _HERE_=/usr/local/cuda-12.1/bin

  #$ _THERE_=/usr/local/cuda-12.1/bin

  #$ _TARGET_SIZE_=

  #$ _TARGET_DIR_=

  #$ _TARGET_DIR_=targets/x86_64-linux

  #$ TOP=/usr/local/cuda-12.1/bin/..

  #$ NVVMIR_LIBRARY_DIR=/usr/local/cuda-12.1/bin/../nvvm/libdevice

  #$
  LD_LIBRARY_PATH=/usr/local/cuda-12.1/bin/../lib:/opt/intel/oneapi/2024.2/opt/mpi/libfabric/lib:/opt/intel/oneapi/2024.2/opt/compiler/lib:/opt/intel/oneapi/2024.2/lib:/home/itztony/Softwares/libtorch/lib:/usr/local/cuda-12.1/lib64:/usr/local/lib:


  #$
  PATH=/usr/local/cuda-12.1/bin/../nvvm/bin:/usr/local/cuda-12.1/bin:/opt/intel/oneapi/vtune/2024.2/bin64:/opt/intel/oneapi/advisor/2024.2/bin64:/opt/intel/oneapi/2024.2/bin:/usr/local/cuda-12.1/bin:/usr/local/bin:/home/itztony/.local/bin:/home/itztony/.vscode-server/bin/0ee08df0cf4527e40edc9aa28f4b5bd38bbff2b2/bin/remote-cli:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr/local/games:/snap/bin:/home/itztony/Softwares/VASP/vasp.6.2.1/bin


  #$ INCLUDES="-I/usr/local/cuda-12.1/bin/../targets/x86_64-linux/include"

  #$ LIBRARIES=
  "-L/usr/local/cuda-12.1/bin/../targets/x86_64-linux/lib/stubs"
  "-L/usr/local/cuda-12.1/bin/../targets/x86_64-linux/lib"

  #$ CUDAFE_FLAGS=

  #$ PTXAS_FLAGS=

  #$ rm tmp/a_dlink.reg.c

  #$ "/opt/intel/oneapi/2024.2/bin"/icpx
  -D__CUDA_ARCH_LIST__=600,700,750,800,860,890,900 -E -x c++ -D__CUDACC__
  -D__NVCC__ "-I/usr/local/cuda-12.1/bin/../targets/x86_64-linux/include"
  -D__CUDACC_VER_MAJOR__=12 -D__CUDACC_VER_MINOR__=1
  -D__CUDACC_VER_BUILD__=66 -D__CUDA_API_VER_MAJOR__=12
  -D__CUDA_API_VER_MINOR__=1 -D__NVCC_DIAG_PRAGMA_SUPPORT__=1 -include
  "cuda_runtime.h" -m64 "CMakeCUDACompilerId.cu" -o
  "tmp/CMakeCUDACompilerId.cpp4.ii"

  In file included from <built-in>:1:

  In file included from
  /usr/local/cuda-12.1/bin/../targets/x86_64-linux/include/cuda_runtime.h:83:


  
  /usr/local/cuda-12.1/bin/../targets/x86_64-linux/include/crt/host_config.h:140:2:
  error: -- unsupported clang version! clang version must be less than 16 and
  greater than 3.2 .  The nvcc flag '-allow-unsupported-compiler' can be used
  to override this version check; however, using an unsupported host compiler
  may cause compilation failure or incorrect run time execution.  Use at your
  own risk.

    140 | #error -- unsupported clang version! clang version must be less than 16 and greater than 3.2 . The nvcc flag '-allow-unsupported-compiler' can be used to override this version check; however, using an unsupported host compiler may cause compilation failure or incorrect run time execution. Use at your own risk.
        |  ^

  1 error generated.

  # --error 0x1 --

  

  

Call Stack (most recent call first):
  /usr/share/cmake-3.22/Modules/CMakeDetermineCompilerId.cmake:6 (CMAKE_DETERMINE_COMPILER_ID_BUILD)
  /usr/share/cmake-3.22/Modules/CMakeDetermineCompilerId.cmake:48 (__determine_compiler_id_test)
  /usr/share/cmake-3.22/Modules/CMakeDetermineCUDACompiler.cmake:298 (CMAKE_DETERMINE_COMPILER_ID)
  CMakeLists.txt:308 (enable_language)


-- Configuring incomplete, errors occurred!
See also "/home/itztony/Documents/Research/Coding/abacus-develop/build/CMakeFiles/CMakeOutput.log".
See also "/home/itztony/Documents/Research/Coding/abacus-develop/build/CMakeFiles/CMakeError.log".

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[QuantumMisaka]

@AsTonyshment Not possible See #2906 #4976

[AsTonyshment]

I see. I'll try to use the gcc-compiled version.

[caic99]

@AsTonyshment Please set env var CUDAFLAG="-allow-unsupported-compiler". Although these compilers are not supported officially, generally it's OK to do so as long as the program works.