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[BUG] Do not support CUDA 13.0+ #5016

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[BUG] Do not support CUDA 13.0+#5016
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bug

Description

@OutisLi
OutisLi
opened on Oct 15, 2025

Bug summary

Compile error when using cuda 13.0

DeePMD-kit Version

latest of devel branch

Backend and its version

pytorch2.9.0+cu130

How did you download the software?

Built from source

Input Files, Running Commands, Error Log, etc.

 [4/11] Building CUDA object lib/src/gpu/CMakeFiles/deepmd_op_cuda.dir/prod_env_mat.cu.o
  FAILED: [code=1] lib/src/gpu/CMakeFiles/deepmd_op_cuda.dir/prod_env_mat.cu.o
  /usr/local/cuda/bin/nvcc -forward-unknown-to-host-compiler -ccbin=/home/outisli/miniforge3/envs/dpmd/bin/g++ -DGOOGLE_CUDA -D_GLIBCXX_USE_CXX11_ABI=1 -Ddeepmd_op_cuda_EXPORTS -I/home/outisli/Software/deepmd-kit/source/lib/src/gpu/../../include -I/usr/local/cuda/targets/x86_64-linux/include -I/usr/local/cuda/targets/x86_64-linux/include/cccl -DONNX_NAMESPACE=onnx_c2 -gencode arch=compute_120,code=sm_120 -Xcudafe --diag_suppress=cc_clobber_ignored,--diag_suppress=field_without_dll_interface,--diag_suppress=base_class_has_different_dll_interface,--diag_suppress=dll_interface_conflict_none_assumed,--diag_suppress=dll_interface_conflict_dllexport_assumed,--diag_suppress=bad_friend_decl --expt-relaxed-constexpr --expt-extended-lambda -DCUB_IGNORE_DEPRECATED_CPP_DIALECT -DCUB_IGNORE_DEPRECATED_CPP_DIALECT -O3 -DNDEBUG -std=c++11 -Xcompiler=-fPIC -MD -MT lib/src/gpu/CMakeFiles/deepmd_op_cuda.dir/prod_env_mat.cu.o -MF lib/src/gpu/CMakeFiles/deepmd_op_cuda.dir/prod_env_mat.cu.o.d -x cu -c /home/outisli/Software/deepmd-kit/source/lib/src/gpu/prod_env_mat.cu -o lib/src/gpu/CMakeFiles/deepmd_op_cuda.dir/prod_env_mat.cu.o
  In file included from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/util_arch.cuh:46,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/config.cuh:46,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/block/block_load.cuh:34,
                   from /home/outisli/Software/deepmd-kit/source/lib/src/gpu/prod_env_mat.cu:2:
  /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/util_cpp_dialect.cuh:88:8: error: #error CUB requires at least C++17. Define CCCL_IGNORE_DEPRECATED_CPP_DIALECT to suppress this message.
     88 | #      error CUB requires at least C++17. Define CCCL_IGNORE_DEPRECATED_CPP_DIALECT to suppress this message.
        |        ^~~~~
  In file included from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cuda/std/detail/libcxx/include/__config:24,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cuda/std/detail/__config:43,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cuda/std/version:14,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cuda/version:14,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/version.cuh:49,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/util_namespace.cuh:40,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/util_macro.cuh:46,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/util_arch.cuh:47:
  /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cuda/std/__internal/cpp_dialect.h:40:6: error: #error libcu++ requires at least C++ 17. Define CCCL_IGNORE_DEPRECATED_CPP_DIALECT to suppress this message.
     40 | #    error libcu++ requires at least C++ 17. Define CCCL_IGNORE_DEPRECATED_CPP_DIALECT to suppress this message.
        |      ^~~~~
  In file included from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/thrust/detail/config/config.h:37,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/thrust/detail/config.h:22,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/thrust/iterator/discard_iterator.h:23,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/util_type.cuh:49,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/util_ptx.cuh:47,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/block/block_exchange.cuh:46,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/block/block_load.cuh:44:
  /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/thrust/detail/config/cpp_dialect.h:78:6: error: #error Thrust requires at least C++17. Define CCCL_IGNORE_DEPRECATED_CPP_DIALECT to suppress this message.
     78 | #    error Thrust requires at least C++17. Define CCCL_IGNORE_DEPRECATED_CPP_DIALECT to suppress this message.
        |      ^~~~~
  [5/11] Building CUDA object lib/src/gpu/CMakeFiles/deepmd_op_cuda.dir/neighbor_list.cu.o
  FAILED: [code=1] lib/src/gpu/CMakeFiles/deepmd_op_cuda.dir/neighbor_list.cu.o
  /usr/local/cuda/bin/nvcc -forward-unknown-to-host-compiler -ccbin=/home/outisli/miniforge3/envs/dpmd/bin/g++ -DGOOGLE_CUDA -D_GLIBCXX_USE_CXX11_ABI=1 -Ddeepmd_op_cuda_EXPORTS -I/home/outisli/Software/deepmd-kit/source/lib/src/gpu/../../include -I/usr/local/cuda/targets/x86_64-linux/include -I/usr/local/cuda/targets/x86_64-linux/include/cccl -DONNX_NAMESPACE=onnx_c2 -gencode arch=compute_120,code=sm_120 -Xcudafe --diag_suppress=cc_clobber_ignored,--diag_suppress=field_without_dll_interface,--diag_suppress=base_class_has_different_dll_interface,--diag_suppress=dll_interface_conflict_none_assumed,--diag_suppress=dll_interface_conflict_dllexport_assumed,--diag_suppress=bad_friend_decl --expt-relaxed-constexpr --expt-extended-lambda -DCUB_IGNORE_DEPRECATED_CPP_DIALECT -DCUB_IGNORE_DEPRECATED_CPP_DIALECT -O3 -DNDEBUG -std=c++11 -Xcompiler=-fPIC -MD -MT lib/src/gpu/CMakeFiles/deepmd_op_cuda.dir/neighbor_list.cu.o -MF lib/src/gpu/CMakeFiles/deepmd_op_cuda.dir/neighbor_list.cu.o.d -x cu -c /home/outisli/Software/deepmd-kit/source/lib/src/gpu/neighbor_list.cu -o lib/src/gpu/CMakeFiles/deepmd_op_cuda.dir/neighbor_list.cu.o
  In file included from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/util_arch.cuh:46,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/config.cuh:46,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/block/block_scan.cuh:35,
                   from /home/outisli/Software/deepmd-kit/source/lib/src/gpu/neighbor_list.cu:2:
  /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/util_cpp_dialect.cuh:88:8: error: #error CUB requires at least C++17. Define CCCL_IGNORE_DEPRECATED_CPP_DIALECT to suppress this message.
     88 | #      error CUB requires at least C++17. Define CCCL_IGNORE_DEPRECATED_CPP_DIALECT to suppress this message.
        |        ^~~~~
  In file included from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cuda/std/detail/libcxx/include/__config:24,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cuda/std/detail/__config:43,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cuda/std/version:14,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cuda/version:14,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/version.cuh:49,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/util_namespace.cuh:40,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/util_macro.cuh:46,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/util_arch.cuh:47:
  /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cuda/std/__internal/cpp_dialect.h:40:6: error: #error libcu++ requires at least C++ 17. Define CCCL_IGNORE_DEPRECATED_CPP_DIALECT to suppress this message.
     40 | #    error libcu++ requires at least C++ 17. Define CCCL_IGNORE_DEPRECATED_CPP_DIALECT to suppress this message.
        |      ^~~~~
  In file included from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/thrust/detail/config/config.h:37,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/thrust/detail/config.h:22,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/thrust/iterator/discard_iterator.h:23,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/util_type.cuh:49,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/block/block_raking_layout.cuh:47,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/block/specializations/block_scan_raking.cuh:47,
                   from /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/cub/block/block_scan.cuh:45:
  /usr/local/cuda-13.0/targets/x86_64-linux/include/cccl/thrust/detail/config/cpp_dialect.h:78:6: error: #error Thrust requires at least C++17. Define CCCL_IGNORE_DEPRECATED_CPP_DIALECT to suppress this message.
     78 | #    error Thrust requires at least C++17. Define CCCL_IGNORE_DEPRECATED_CPP_DIALECT to suppress this message.
        |      ^~~~~
  [6/11] Linking CXX shared library lib/libdeepmd.so
  [7/11] Building CXX object op/pt/CMakeFiles/deepmd_op_pt.dir/print_summary.cc.o
  [8/11] Building CXX object op/pt/CMakeFiles/deepmd_op_pt.dir/comm.cc.o
  [9/11] Building CXX object op/pt/CMakeFiles/deepmd_op_pt.dir/tabulate_multi_device.cc.o
  ninja: build stopped: subcommand failed.

  *** CMake build failed
  error: subprocess-exited-with-error

  × Building editable for deepmd-kit (pyproject.toml) did not run successfully.
  │ exit code: 1
  ╰─> See above for output.

  note: This error originates from a subprocess, and is likely not a problem with pip.
  full command: /home/outisli/miniforge3/envs/dpmd/bin/python3.14 /home/outisli/miniforge3/envs/dpmd/lib/python3.14/site-packages/pip/_vendor/pyproject_hooks/_in_process/_in_process.py build_editable /tmp/tmp_rt4ymxw
  cwd: /home/outisli/Software/deepmd-kit
  Building editable for deepmd-kit (pyproject.toml) ... error
  ERROR: Failed building editable for deepmd-kit
Failed to build deepmd-kit
error: failed-wheel-build-for-install

× Failed to build installable wheels for some pyproject.toml based projects
╰─> deepmd-kit

Steps to Reproduce

conda update -n base -c conda-forge conda -y ; conda update -n base -c conda-forge mamba -y
conda deactivate && conda env remove -n dpmd -y ; rm -rf build ; git clean -xdf ; conda create -n dpmd gcc=15 gxx=15 cmake python=3.14 -c conda-forge -y && conda activate dpmd && pip install --upgrade pip && pip install uv

# 2.1 Install pytorch
uv pip install -U torch --index-url https://download.pytorch.org/whl/cu130

# 3. Install deepmd-kit
export CUDAToolkit_ROOT="/usr/local/cuda" CUDA_HOME="/usr/local/cuda" CUDA_PATH="/usr/local/cuda" CUDA_VERSION=13.0 && export DP_VARIANT="cuda" DP_ENABLE_PYTORCH=1 DP_ENABLE_TENSORFLOW=0 DP_ENABLE_PADDLE=0 DP_ENABLE_NATIVE_OPTIMIZATION=1 && pip install -e . -v

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