nanoAI

由于缺少cmake工具，先安裝cmake
sudo apt update
sudo apt install build-essential cmake git -y

缺少cuda toolkit，安裝cuda toolkit
wget https://developer.download.nvidia.com/compute/cuda/repos/wsl-ubuntu/x86_64/cuda-wsl-ubuntu.pin && \
sudo mv cuda-wsl-ubuntu.pin /etc/apt/preferences.d/cuda-repository-pin-600 && \
wget https://developer.download.nvidia.com/compute/cuda/12.4.1/local_installers/cuda-repo-wsl-ubuntu-12-4-local_12.4.1-1_amd64.deb && \
sudo dpkg -i cuda-repo-wsl-ubuntu-12-4-local_12.4.1-1_amd64.deb && \
sudo cp /var/cuda-repo-wsl-ubuntu-12-4-local/cuda-*-keyring.gpg /usr/share/keyrings/ && \
sudo apt update && \
sudo apt install -y cuda-toolkit-12-4 && \
echo 'export PATH=/usr/local/cuda-12.4/bin:$PATH' >> ~/.bashrc && \
echo 'export LD_LIBRARY_PATH=/usr/local/cuda-12.4/lib64:$LD_LIBRARY_PATH' >> ~/.bashrc && \ source ~/.bashrc

加入環(huán)境變量
echo 'export PATH=/usr/local/cuda-12.4/bin:$PATH' >> ~/.bashrc
echo 'export LD_LIBRARY_PATH=/usr/local/cuda-12.4/lib64:$LD_LIBRARY_PATH' >> ~/.bashrc
source ~/.bashrc

創(chuàng)建軟連接
sudo ln -sfn /usr/local/cuda-12.4 /usr/local/cuda
echo 'export PATH=/usr/local/cuda/bin:$PATH' >> ~/.bashrc
echo 'export LD_LIBRARY_PATH=/usr/local/cuda/lib64:$LD_LIBRARY_PATH' >> ~/.bashrc
source ~/.bashrc
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cmake
cmake .. \ -DCMAKE_INSTALL_PREFIX=${CONDA_PREFIX} \ -DGMX_GPU=CUDA \ -DGMX_CUDA_TARGET_SM=75 \ -DGMX_OPENMP=ON \ -DGMX_BUILD_OWN_FFTW=ON \ -DGMX_MPI=OFF \ -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda \ -DCMAKE_CUDA_COMPILER=/usr/local/cuda/bin/nvcc\ -DCMAKE_POLICY_VERSION_MINIMUM=3.5

多線程編譯和install
make -j$(nproc) # 多線程編譯，加快速度
make install

編譯后輸出如下