安装openmpi

conda create -n openmpi python=3.8 openmpi
conda activate openmpi

安装cmake

linux下cmake安装配置_linux cmake配置全局-CSDN博客


cd /home/databank/zyzhou/software/cmake
wget https://github.com/Kitware/CMake/releases/download/v3.28.5/cmake-3.28.5.tar.gz
tar xzvf cmake-3.28.5.tar.gz
cd cmake-3.28.5/


# echo "-DCMAKE_USE_OPENSSL=OFF" >> configure
./bootstrap --prefix=/home/databank/zyzhou/software/cmake/prefix


# 编译
make -j 50
# 安装
make install


# 添加环境变量
export PATH=/home/databank/zyzhou/software/cmake/prefix/bin:$PATH
echo "export PATH=/home/dddc/zzy/software/cmake-3.28/prefix/bin:$PATH" >> ~/.bashrc
source ~/.bashrc


# 查看版本（检验）
cmake --version

• cmake version 3.29.3
• CMake suite maintained and supported by Kitware (kitware.com/cmake).
• 
  

安装gmx2022

scp dddc@172.21.85.23:/home/databank/zzy/software/vsremd-2022.5/gromacs-2022.5.tar.gz ./
tar xvf gromacs-2022.5.tar.gz
cd gromacs-2022.5
mkdir build 
cd build


### 编译
## -DGMX_SIMD参数的选择，看Installation guide — GROMACS 2022 documentation
## 用下面的命令可以看本机支持的版本，选择和安装指导中共有的参数即可
cat /proc/cpuinfo | grep flags


cmake .. -DCMAKE_INSTALL_PREFIX=/home/databank_70t/zzy/software/gmx/gromacs-2022.5/install -DGMX_GPU=CUDA -DGMX_BUILD_OWN_FFTW=on -DGMX_MPI=on


## 根据服务器空闲核数设置参数
make -j 50 
make install -j 20                                                                               

# 环境变量设置 
# gmx2022 
# 命令行输入以下命令
export PATH=/home/dddc/zzy/software/gmx/gromacs-2022.5/install/bin/:$PATH
export LD_LIBRARA_PATH=/home/dddc/zzy/software/gmx/gromacs-2022.5/install/lib:${LD_LIBRARY_PATH}
export LD_LIBRARY_PATH=/home/dddc/zzy/software/gcc/prefix/gcc-12.2.0/lib64/:${LD_LIBRARY_PATH}


# 测试
which gmx_mpi


# 若无误，将3行export写入自己的环境变量
cp ~/.bashrc ./gmx2022.sh


# 需要使用时，source该环境即可

bug&debug