Introducing the LAMMPS input script structure
LAMMPS offers built-in features to construct MD simulations using its own scripting syntax. An inventory of LAMMPS script syntax is available on the LAMMPS website (www.lammps.sandia.gov). The input script is executed line by line from beginning to end. A typical input script consists of the following parts:
- Initialization Settings
- System Definitions
- Simulation Settings
- Simulation Execution
A sample input script may look like the one shown here:
Figure 2.1 – A sample input script of LAMMPS
An input script such as this sets up an MD simulation by specifying the simulation box size and boundaries, creating atoms, defining the pair potentials between atoms, applying a thermostat, and finally executing the simulation. The command lines starting with pair define pair potentials, and the lines starting with fix perform a multitude of operations on the system, including thermostat and...
