0

Explore Products

Best Sellers

New Releases

Books

Videos

Audiobooks

Free Learning

Extending and Modifying LAMMPS Writing Your Own Source Code

You're reading from Extending and Modifying LAMMPS Writing Your Own Source Code A pragmatic guide to extending LAMMPS as per custom simulation requirements

Product type Paperback

Published in Feb 2021

Publisher Packt

ISBN-13 9781800562264

Length 394 pages

Edition 1st Edition

Languages

C++

Tools

GitHub

Concepts

Programming Language

Authors (2):

Jichen Li

Dr. Shafat Mubin

View More author details

Table of Contents (21) Chapters

Preface

1. Section 1: Getting Started with LAMMPS

2. Chapter 1: MD Theory and Simulation Practices FREE CHAPTER

3. Chapter 2: LAMMPS Syntax and Source Code Hierarchy

4. Section 2: Understanding the Source Code Structure

5. Chapter 3: Source Code Structure and Stages of Execution

6. Chapter 4: Accessing Information by Variables, Arrays, and Methods

7. Chapter 5: Understanding Pair Styles

8. Chapter 6: Understanding Computes

9. Chapter 7: Understanding Fixes

10. Chapter 8: Exploring Supporting Classes

11. Section 3: Modifying the Source Code

12. Chapter 9: Modifying Pair Potentials

13. Chapter 10: Modifying Force Applications

14. Chapter 11: Modifying Thermostats

15. Assessments

16. Other Books You May Enjoy

Leave a review - let other readers know what you think

Appendix A: Building LAMMPS with CMake

1. Appendix B: Debugging Programs

2. Appendix C: Getting Familiar with MPI

3. Appendix D: Compatibility with Version 29Oct20

Chapter 6: Understanding Computes

In the previous chapter, we explored some of the pair styles implemented in LAMMPS.

In this chapter, we will analyze some computes and gain a similar understanding of their source code. Computes return various quantities from the simulation run, and learning to understand the code that is responsible for the associated calculations is essential if we wish to write new computes for custom purposes.

We will cover the following topics in this chapter:

Reviewing the general structure of computes
Reviewing the compute KE class
Reviewing the compute group/group class
Reviewing the compute RDF class
Reviewing the compute heat flux class

By the end of this chapter, you will understand the inner mechanism of selected computes and be able to make further modifications to the LAMMPS source code.

The rest of the chapter is locked

Register for a free Packt account to unlock a world of extra content!

A free Packt account unlocks extra newsletters, articles, discounted offers, and much more. Start advancing your knowledge today.

Unlock this book and the full library FREE for 7 days

Get unlimited access to 7000+ expert-authored eBooks and videos courses covering every tech area you can think of

Start free trial

Renews at €18.99/month. Cancel anytime

Authors (2)

Dr. Shafat Mubin

Dr. Shafat Mubin

Dr. Shafat Mubin (PhD, Physics, Penn State) is an assistant professor of physics at Valdosta State University. Since his graduate student days, he has worked with molecular simulations using primarily LAMMPS and has investigated a variety of simulation systems employing a wide array of techniques. He possesses extensive experience in writing custom routines and extending the LAMMPS source code, and hosts his own website to instruct and demonstrate the same to other users. At present, he is engaged in computational physics research including molecular simulations, and endeavours to train undergraduate students in computational techniques to help them better prepare for careers in physics.

See other products by Dr. Shafat Mubin

Li

Li

Sherry Li is an Analytic Consultant who works for a major financial organization with responsibilities in implementing data warehousing, Business Intelligence, and business reporting solutions. She specializes in automation and optimization of data gathering, storing, analyzing and providing data access for business to gain data-driven insights. She especially enjoys sharing her experience and knowledge in data ETL process, database design, dimensional modeling, and reporting in T-SQL and MDX. She has co-authored two books, the MDX with SSAS 2012 Cookbook and MDX with Microsoft SQL Server 2016 Analysis Services Cookbook, which have helped many data professionals advanced their MDX skill in a very short time.

See other products by Li

Personalised recommendations for you

Based on your interests and search pattern

Pragmatic Microservices with C# and Azure

Pragmatic Microservices with C# and Azure

This book empowers you with in-depth knowledge of microservices architecture using .NET and Azure. Through hands-on tutorials, you'll be able to build, deploy, and manage scalable applications, gaining crucial skills for modern software development.

May 2024 16h 56m

Mastering Python Design Patterns

Mastering Python Design Patterns

Unlock the power of design patterns to build maintainable and scalable software and applications using Python. Authored by Python veterans, this book is your guide to mastering design patterns in Python.

May 2024 9h 52m

System Programming Essentials with Go

System Programming Essentials with Go

From file operations to process management and network programming, this hands-on guide equips software engineers with the skills to build efficient, reliable applications and optimize their performance.

Jun 2024 13h 36m

Modern Python Cookbook

Modern Python Cookbook

The new edition of Modern Python Cookbook provides over 130 recipes for solving real-world problems with Python. Updated for Python 3.12 with new recipes and chapters. This practical guide will enhance your skills and teach you advanced techniques.

Jul 2024 27h 16m

The Ultimate Zoom Cookbook

The Ultimate Zoom Cookbook

This cookbook is an in-depth guide to using Zoom effectively. You'll be able to follow each recipe easily to harness the power of the communication and collaboration tools in Zoom.

May 2024 11h 20m

Enterprise Architecture with .NET

Enterprise Architecture with .NET

This book will help you create applications that integrate correctly into complex and ever-changing information systems. You'll execute this by using industry standards that reduce the app's technical debt and elevate software development practices.

May 2024 25h 44m

Salesforce B2C Solution Architect's Handbook

Salesforce B2C Solution Architect's Handbook

Discover how Salesforce Customer 360 unifies Marketing Cloud, B2C Commerce, Data Cloud, and Service Cloud into one solution, and learn the capabilities, integration options, limitations, and workflows to create value for your organization.

May 2024 15h 28m

Systems Programming with C# and .NET

Systems Programming with C# and .NET

Unlock the full potential of C# and .NET Core in systems programming to secure, deploy, and maintain robust applications. With this book, you'll focus on low-level APIs, memory management, and performance optimization.

Jul 2024 15h 48m

Technical Program Manager's Handbook

Technical Program Manager's Handbook

Unlock the full potential of your career as a TPM with this comprehensive guide, featuring new chapters on AI and more. Learn advanced techniques and gain insights from industry leaders. Elevate your skills and thrive in the Big Five tech companies.

Sep 2024 12h 16m

Microsoft Power Pages in Action

Microsoft Power Pages in Action

Packed with real-world examples, low-code coding techniques, and insights into crafting responsive pages, automating apps, and enhancing virtual agents, Microsoft Power Pages in Action is a valuable resource for building feature-rich web apps.

Jun 2024 11h 40m