前置安装oneAPI、FFTW3、CMake、Ninja 和 GitIntel 编译器和 MPIsource /opt/intel/oneapi/setvars.shcommand -v icx icpx ifx mpiicx mpiicpx mpirun下载 LAMMPS 源代码git clone --depth 1 \ https://github.com/lammps/lammps.git \ /opt/LAMMPS/src/lammps检查下载到的提交版本git -C /opt/LAMMPS/src/lammps \log -1 \--dateshort \--prettyformat:%h %cd %s%n创建独立构建目录mkdir -p /opt/LAMMPS/buildcd /opt/LAMMPS/build使用 CMake 配置 LAMMPScmake \ -S /opt/LAMMPS/src/lammps/cmake \ -B $build_dir \ -G Ninja \ -D CMAKE_C_COMPILERmpiicx \ -D CMAKE_CXX_COMPILERmpiicpx \ -D CMAKE_INSTALL_PREFIX/opt/LAMMPS \ -D CMAKE_BUILD_TYPERelease \ -D BUILD_MPIon \ -D BUILD_OMPon \ -D FFTFFTW3 \ -D PKG_MANYBODYyes \ -D PKG_MOLECULEyes \ -D PKG_KSPACEyes \ -D PKG_RIGIDyes \ -D PKG_REPLICAyes \ -D PKG_MISCyes \ -D PKG_EXTRA-FIXyes \ -D PKG_EXTRA-PAIRyes \ -D PKG_EXTRA-MOLECULEyes编译 LAMMPSsource /opt/intel/oneapi/setvars.shcmake --build /opt/LAMMPS/build -j16安装 LAMMPScmake --install $build_dir检查 LAMMPSsource /opt/intel/oneapi/setvars.sh/opt/LAMMPS/bin/lmp -hMPI 并行运行测试source /opt/intel/oneapi/setvars.shcd /opt/LAMMPS/testmpirun -np 2 \/opt/LAMMPS/bin/lmp \-in in.lj.mpi \-log log.lj.mpi如果lammps完成了 10 个 Lennard-Jones 测试步那么Intel MPI 并行版本算是通过基本运行验证自带的势函数位于/opt/LAMMPS/share/lammps/potentials环境加载脚本LAMMPS.shsource ***/LAMMPS.sh#!/usr/bin/env bash # Load the Intel oneAPI runtime/MPI environment and prefer the /opt/LAMMPS build. if [ -f /opt/intel/oneapi/setvars.sh ]; then # setvars.sh accepts repeated sourcing; --force avoids stale-env warnings. source /opt/intel/oneapi/setvars.sh --force /dev/null else echo ERROR: /opt/intel/oneapi/setvars.sh not found 2 return 1 2/dev/null || exit 1 fi export LAMMPS_HOME/opt/LAMMPS export PATH${LAMMPS_HOME}/bin:${PATH} export LAMMPS_POTENTIALS${LAMMPS_HOME}/share/lammps/potentials export MSI2LMP_LIBRARY${LAMMPS_HOME}/share/lammps/frc_files echo LAMMPS environment loaded: echo lmp: $(command -v lmp) echo LAMMPS_HOME: ${LAMMPS_HOME}验证lmp -h