Section 2: Understanding the Source Code Structure

The LAMMPS source code controls the flow of information and performs required calculations during a MD simulation run. Given the vast extent of the source code, how can we understand the functions of the various components?

In this section, you will learn how to understand the various components of the source code that run in the background when LAMMPS commands are executed. Emphasis is placed on the internal mechanisms that function during the execution of pair styles, computes, and fixes.

This section comprises the following chapters:

• Chapter 3, Source Code Structure and Stages of Execution
• Chapter 4, Accessing Information by Variables, Arrays, and Methods
• Chapter 5, Understanding Pair Styles
• Chapter 6, Understanding Computes
• Chapter 7, Understanding Fixes
• Chapter 8, Exploring Supporting Classes