Extending and Modifying LAMMPS Writing Your Own Source Code

eBook Details:

• Paperback: 394 pages
• Publisher: WOW! eBook (February 19, 2021)
• Language: English
• ISBN-10: 1800562268
• ISBN-13: 978-1800562264

eBook Description:

Extending and Modifying LAMMPS Writing Your Own Source Code: Understand the LAMMPS source code and modify it to meet your research needs, and run simulations for bespoke applications involving forces, thermostats, pair potentials and more with ease

LAMMPS is one of the most widely used tools for running simulations for research in molecular dynamics. While the tool itself is fairly easy to use, more often than not you’ll need to customize it to meet your specific simulation requirements. Extending and Modifying LAMMPS bridges this learning gap and helps you achieve this by writing custom code to add new features to LAMMPS source code. Written by ardent supporters of LAMMPS, this practical guide will enable you to extend the capabilities of LAMMPS with the help of step-by-step explanations of essential concepts, practical examples, and self-assessment questions.

This LAMMPS book provides a hands-on approach to implementing associated methodologies that will get you up and running and productive in no time. You’ll begin with a short introduction to the internal mechanisms of LAMMPS, and gradually transition to an overview of the source code along with a tutorial on modifying it. As you advance, you’ll understand the structure, syntax, and organization of LAMMPS source code, and be able to write your own source code extensions to LAMMPS that implement features beyond the ones available in standard downloadable versions.

• Identify how LAMMPS input script commands are parsed within the source code
• Understand the architecture of the source code
• Relate source code elements to simulated quantities
• Learn how stored quantities are accessed within the source code
• Explore the mechanisms controlling pair styles, computes, and fixes
• Modify the source code to implement custom features in LAMMPS

By the end of this Extending and Modifying LAMMPS Writing Your Own Source Code book, you’ll have learned how to add your own extensions and modifications to the LAMMPS source code that can implement features that suit your simulation requirements.