Extending and Modifying LAMMPS Writing Your Own Source Code
LAMMPS is a widely used tool for running simulations in molecular dynamics. While the built-in features of LAMMPS can be mastered using available resources, often you would find the need to customize it to meet your specific simulation requirements. This book teaches you to write custom code to add new features to the LAMMPS source code.
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Difficulty Level
Intermediate
Completion Time
13h8m
Language
English
About Book
Who Is This Book For?
This book is for students, faculty members, and researchers who are currently using LAMMPS or considering switching to LAMMPS, have a basic knowledge of how to use LAMMPS, and are looking to extend LAMMPS source code for research purposes. This book is not a tutorial on using LAMMPS or writing LAMMPS scripts, and it is assumed that the reader is comfortable with the basic LAMMPS syntax. The book is geared toward users with little to no experience in source code editing. Familiarity with C++ programming is helpful but not necessary.
Extending and Modifying LAMMPS Writing Your Own Source Code
- About Book
- Who Is This Book For?
- Book Content
Book content
chapters • 13h8m total length
MD Theory and Simulation Practices
LAMMPS Syntax and Source Code Repository
Source Code Structure and Stages of Execution
Accessing Information by Variables, Arrays, and Methods
Understanding Pair Styles
Understanding Computes
Understanding Fixes
Exploring Supporting Classes
Modifying Pair Potentials
Modifying Force Applications
Modifying Thermostats
Appendix A: Building LAMMPS with CMake
Appendix B: Debugging Programs
Appendix C: Getting Familiar with MPI
Appendix D: Compatibility with Version 29Oct20
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