Rocky Linux 9 安装Vina-GPU-2.1加速对接

1. 源码下载：Vina-GPU 2.1

2. 安装Boost，教程

写入路径：export LD_LIBRARY_PATH=/path/to/boost/lib:$LD_LIBRARY_PATH

3. 安装 CUDA Toolkit

4. 安装Vina-GPU-2.1

unzip AutoDock-GPU-develop.zip 
cd ~/software/program/autodock/Vina-GPU-2.1-main/AutoDock-Vina-GPU-2.1

#将Makefile中的BOOST_LIB_PATH和OPENCL_LIB_PATH更改为自己的路径
WORK_DIR=~//software/program/autodock/Vina-GPU-2.1-main/AutoDock-Vina-GPU-2.1
BOOST_LIB_PATH=~//software/program/boost_1_89_0
OPENCL_LIB_PATH=/usr/local/cuda-12.6
OPENCL_VERSION=-DOPENCL_3_0
GPU_PLATFORM=-DNVIDIA_PLATFORM
DOCKING_BOX_SIZE=-DSMALL_BOX

make clean

make source # 成功编译后会出现可执行文件 AutoDock-Vina-GPU-2-1

5. 测试

将 ./input_file_example/2bm2_config.txt中的opencl_binary_path更改为可执行文件的路径

opencl_binary_path = ~/software/program/autodock/Vina-GPU-2.1-main/AutoDock-Vina-GPU-2.1

执行
./AutoDock-Vina-GPU-2-1 --config ./input_file_example/2bm2_config.txt --config ./input_file_example/2bm2_config.txt

6. 进一步缩短对接时间

make clean 

make

确保ernel1_Opt.bin 和 Kernel2_Opt.bin在目录中

7.