Compiling LAMMPS

Last updated on Oct 26, 2021 1 min read LAMMPS

  1. Download LAMMPS

  2. Download Zlib

  3. Install Zlib

make distclean
./configure
make
make install
  1. Install dependencies like BLAS, LAPACK, GSL and Eigen. For Manjaro users, you could install these libraries by the pacman command:
sudo pacman -Syu blas lapack gsl eigen

  1. Create a software folder in your home directory (ie. ‘mkdir ~/soft’)

  2. Untar the lammps tarball (ie. ‘tar -xvf lammps-stable.tar.gz’)

  3. Go to the lammps src folder (ie. ‘cd lammps-*/src’)

  4. Compile lammps (ie. make mpi)

cmake -C ../cmake/presets/most.cmake   -D PKG_MANYBODY=yes  -D PKG_RIGID=yes -D PKG_MISC=yes -D PKG_USER-REAXC=yes -D PKG_MOLECULE=yes -D PKG_USER-DIFFRACTION=yes -D PKG_GPU=yes -D GPU_API=cuda -D GPU_ARCH=sm_75 -D CUDA_MPS_SUPPORT=yes -D PKG_COMPRESS=yes -D ZLIB_INCLUDE_DIR=/usr/local/include -D ZLIB_LIBRARIES=/usr/local/lib ../cmake  # configuration with (command-line) cmake

Zhengzhou University Supercomputer installation guide

module load compiler/cmake/3.15.6 mathlib/fftw/3.3.8/double/gnu
cmake -C ../cmake/presets/most.cmake -D FFT=fftw3 -D FFTW3_LIBRARY=/public/software/mathlib/fftw/3.3.8/double/gnu/lib/libfftw3.a -D CMAKE_Fortran_COMPILER=gfortran -D BUILD_MPI=yes -D PKG_KIM=yes -D DOWNLOAD_KIM=no   ../cmake
LAMMPS
Linyuan Shi
Linyuan Shi
Lecturer

My research interests include non-equilibrium reactive molecular dynamics simulation and first principles computation.