编译

tar xvf gromacs-2022.5.tar.gz
cd gromacs-2022.5
mkdir build 
cd build


### 编译
export PATH=/home/databank/software/gcc/gcc1220/bin/:$PATH
export LD_LIBRARA_PATH=/home/databank/software/gcc/gcc1220/lib64/:${LD_LIBRARY_PATH}


export CC=/home/databank/software/gcc/gcc1220/bin/gcc
export CXX=/home/databank/software/gcc/gcc1220/bin/g++



/home/databank/software/cmake/cmake-3.31.0-rc3/build/bin/cmake .. -DGMX_MPI=ON -DGMX_BUILD_OWN_FFTW=ON -DGMX_SIMD=AVX2_256 -DREGRESSIONTEST_DOWNLOAD=OFF -DCMAKE_C_COMPILER=/home/databank/software/gcc/gcc1220/bin/gcc  -DCMAKE_CXX_COMPILER=/home/databank/software/gcc/gcc1220/bin/g++ -DREGRESSIONTEST_PATH=/home/databank/software/gmx/lywu-test/gromacs-2022.5/build/tests/regressiontests-2022.5  -DCMAKE_INSTALL_PREFIX=/home/databank/software/gmx/lywu-test/gromacs-2022.5/install


## 根据服务器空闲核数设置参数
make -j 50 
make install -j 100                                                                  

测试&配置环境

# 环境变量设置 
# gmx2022 
# 命令行输入以下命令
export PATH=/home/databank_70t/zzy/software/gmx-2024-11-05/gromacs-2022.5/install/bin/:$PATH
export LD_LIBRARA_PATH=/home/databank_70t/zzy/software/gmx-2024-11-05/gromacs-2022.5/install/lib64:${LD_LIBRARY_PATH}
export LD_LIBRARA_PATH=/home/databank/software/gcc/gcc1220/lib64/:${LD_LIBRARY_PATH}


# 测试
which gmx_mpi


mpirun -np 50 gmx_mpi mdrun -v -deffnm md