升级GCC

安装gmp

wget https://gmplib.org/download/gmp/gmp-6.2.1.tar.xz
tar -xf gmp-6.2.1.tar.xz
cd gmp-6.2.1
.\configure --prefix=安装路径
make install

安装mpfr

wget https://www.mpfr.org/mpfr-current/mpfr-4.2.0.tar.gz
tar -xzf mpfr-4.2.0.tar.gz
cd mprf-4.2.0
.\configure --prefix=安装路径
make install

安装mpc

wget https://ftp.gnu.org/gnu/mpc/mpc-1.0.3.tar.gz
tar -xzf mpc-1.0.3.tar.gz
cd mpc-1.0.3
.\configure --prefix=安装路径
make install

安装gcc

wget https://bigsearcher.com/mirrors/gcc/releases/gcc-10.4.0/gcc-10.4.0.tar.gz
tar -xzf gcc-10.4.0.tar.gz
cd gcc-10.4.0
.\configure --prefix=安装路径 --disable-cheching --with-mpc=mpc安装路径 --with-mpfr=mpfr安装路径 --with-gmp=gmp安装路径 --disable-multilib（不安装32位库） --enable-languages=c,c++(安装c\c++编译器)
make -j8 install

安装nvidia hpc-sdk

$ sudo yum-config-manager --add-repo https://developer.download.nvidia.com/hpc-sdk/rhel/nvhpc.repo
$ sudo yum install -y nvhpc-23.1

安装CUDA-aware open MPI

git clone https://github.com/NVIDIA/gdrcopy.git
cd gdrcopy-master
make prefix=<install-to-this-location> CUDA=<cuda-install-top-dir> all install
sudo ./insmod.sh

wget https://github.com/openucx/ucx/releases/download/v1.14.0-rc6/ucx-1.14.0.tar.gz
tar -xzf ucx-1.14.0.tar.gz
cd ucx-1.14.0
.\configure --prefix=安装路径 --with-cuda=cuda安装目录 --with-gdrcopy=gdrcopy安装路径
make -j8 install

wget https://download.open-mpi.org/release/open-mpi/v4.1/openmpi-4.1.5.tar.gz
tar -xzf openmpi-4.1.5.tar.gz
cd openmpi-4.1.5
.\configure --prefix=安装路径 --with-cuda=cuda安装目录 --with-ucx==ucx安装路径
make -j8 install

安装cmake

wget https://github.com/Kitware/CMake/releases/download/v3.26.0-rc6/cmake-3.26.0-rc6-linux-x86_64.sh
sh cmake-3.26.0-rc6-linux-x86_64.sh

安装和配置gromacs

mkdir build
cd build
cmake .. -DCMAKE_INSTALL_PREFIX=安装目录 -DGMX_SIMD=SSE2或者AVX2_256 -DGMX_GPU=cuda -DCUDA_TOOLKIT_ROOT_DIR=cuda安装目录 -DGMX_BUILD_OWN_FFTW=on -DGMX_MPI=on -D CMAKE_C_COMPILER=高版本gcc位置 -D CMAKE_CXX_COMPILER=高版本g++位置 -DGMX_USE_CUFFTMP=ON -DcuFFTMp_ROOT=/opt/nvidia/hpc_sdk/Linux_x86_64/2023/math_libs
make -j8 install

export GMX_ENABLE_DIRECT_GPU_COMM=1