LAMMPS(intel)的安装

前置安装

oneAPI、FFTW3、CMake、Ninja 和 Git

Intel 编译器和 MPI

source /opt/intel/oneapi/setvars.sh

command -v icx icpx ifx mpiicx mpiicpx mpirun

下载 LAMMPS 源代码

复制代码

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 \

--date=short \

--pretty='format:%h %cd %s%n'

创建独立构建目录

mkdir -p /opt/LAMMPS/build

cd /opt/LAMMPS/build

使用 CMake 配置 LAMMPS

复制代码

cmake \
  -S /opt/LAMMPS/src/lammps/cmake \
  -B "$build_dir" \
  -G Ninja \
  -D CMAKE_C_COMPILER=mpiicx \
  -D CMAKE_CXX_COMPILER=mpiicpx \
  -D CMAKE_INSTALL_PREFIX=/opt/LAMMPS \
  -D CMAKE_BUILD_TYPE=Release \
  -D BUILD_MPI=on \
  -D BUILD_OMP=on \
  -D FFT=FFTW3 \
  -D PKG_MANYBODY=yes \
  -D PKG_MOLECULE=yes \
  -D PKG_KSPACE=yes \
  -D PKG_RIGID=yes \
  -D PKG_REPLICA=yes \
  -D PKG_MISC=yes \
  -D PKG_EXTRA-FIX=yes \
  -D PKG_EXTRA-PAIR=yes \
  -D PKG_EXTRA-MOLECULE=yes

编译 LAMMPS

source /opt/intel/oneapi/setvars.sh

cmake --build /opt/LAMMPS/build -j16

安装 LAMMPS

cmake --install "$build_dir"

检查 LAMMPS

source /opt/intel/oneapi/setvars.sh

/opt/LAMMPS/bin/lmp -h

MPI 并行运行测试

source /opt/intel/oneapi/setvars.sh

cd /opt/LAMMPS/test

mpirun -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.sh

source ***/LAMMPS.sh

复制代码

#!/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