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LAMMPS Packages and Installation

LAMMPS Packages and Installation#

This chapter provides an overview of LAMMPS packages and guides you through the installation process.

What is LAMMPS?#

LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a widely used software package for molecular dynamics simulations.

Installation Steps#

Follow these steps to install LAMMPS on your system:

  • Step 1: Download the LAMMPS source with git

git clone -b release https://github.com/lammps/lammps.git mylammps

  • Step 2: Extract the downloaded files.

git checkout release      # not needed if you always stay in this branch
git checkout stable       # use one of these 4 checkout commands
git checkout develop      # to choose the branch to follow
git checkout maintenance
git pull

  • Step 3: Build LAMMPS with make

cd lammps/src   # change to main LAMMPS source folder
make mpi        # build a parallel LAMMPS executable with MPI
make            # see a variety of make options

  • Step 4: Install required lammps packages: make ps make yes-all

make yes-asphere
make yes-rigid
make yes-molecule

  • Step 5: After installing required lammps packages then

make mpi
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