85.1
- # 安装gcc,openmpi
- conda create -n gcc_8_5 -c conda-forge gxx_linux-64=8.5.0 gcc_linux-64=8.5.0 sysroot_linux-64=2.17 python=3.8 openmpi
- conda activate gcc_8_5
- ln -s /home/jawang/anaconda3/envs/gcc_8_5/libexec/gcc/x86_64-conda-linux-gnu/8.5.0/gcc /home/jawang/anaconda3/envs/gcc_8_5/bin/gcc
- conda deactivate
- conda activate gcc_8_5
- gcc -v
- # 安装cmake
- # 官网下载Download CMake
- wget https://github.com/Kitware/CMake/releases/download/v3.29.0-rc2/cmake-3.29.0-rc2-linux-x86_64.sh
- sh cmake-3.29.0-rc2-linux-x86_64.sh
- 出现glibc报错， 联系张老师安装
- ### 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 install
- cd build
- ### 22210 85.2
- ## -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 |grep sse
- /home/jawang/zzy/software/cmake/cmake-3.29.0-rc2-linux-x86_64/bin/cmake .. -DCMAKE_INSTALL_PREFIX=/home/jawang/zzy/software/gmx/gromacs-2022.5/install -DGMX_SIMD=SSE2 -DGMX_GPU=CUDA -DGMX_BUILD_OWN_FFTW=on -DGMX_MPI=on
- 报错： Could NOT find CUDA: Found unsuitable version "10.2", but required is at least "11.0 (found /usr/local/cuda-10.2)