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Extending and Modifying LAMMPS Writing Your Own Source Code
Extending and Modifying LAMMPS Writing Your Own Source Code

Extending and Modifying LAMMPS Writing Your Own Source Code: A pragmatic guide to extending LAMMPS as per custom simulation requirements

Profile Icon Dr. Shafat Mubin Profile Icon Jichen Li
By Dr. Shafat Mubin , Jichen Li
₹799.99 ₹3,276.99
Book Feb 2021 394 pages 1st Edition
eBook
₹799.99 ₹3,276.99
Print
₹4,096.99
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Renews at ₹800p/m
Profile Icon Dr. Shafat Mubin Profile Icon Jichen Li
By Dr. Shafat Mubin , Jichen Li
₹799.99 ₹3,276.99
Book Feb 2021 394 pages 1st Edition
eBook
₹799.99 ₹3,276.99
Print
₹4,096.99
Subscription
Free Trial
Renews at ₹800p/m
eBook
₹799.99 ₹3,276.99
Print
₹4,096.99
Subscription
Free Trial
Renews at ₹800p/m

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Extending and Modifying LAMMPS Writing Your Own Source Code

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Key benefits

  • Understand the structure of the LAMMPS source code
  • Implement custom features in the LAMMPS source code to meet your research needs
  • Run example simulations involving forces, thermostats, and pair potentials based on implemented features

Description

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. By the end of this 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.

What you will learn

  • 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

Product Details

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Publication date, Length, Edition, Language, ISBN-13
Publication date : Feb 19, 2021
Length 394 pages
Edition : 1st Edition
Language : English
ISBN-13 : 9781800562264
Vendor :
Google
Category :
Languages :

What do you get with eBook?

Product feature icon Instant access to your Digital eBook purchase
Product feature icon Download this book in EPUB and PDF formats
Product feature icon Access this title in our online reader with advanced features
Product feature icon DRM FREE - Read whenever, wherever and however you want

Product Details

Publication date : Feb 19, 2021
Length 394 pages
Edition : 1st Edition
Language : English
ISBN-13 : 9781800562264
Vendor :
Google
Category :
Languages :

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Table of Contents

21 Chapters
Preface Chevron down icon Chevron up icon
1. Section 1: Getting Started with LAMMPS Chevron down icon Chevron up icon
2. Chapter 1: MD Theory and Simulation Practices Chevron down icon Chevron up icon
3. Chapter 2: LAMMPS Syntax and Source Code Hierarchy Chevron down icon Chevron up icon
4. Section 2: Understanding the Source Code Structure Chevron down icon Chevron up icon
5. Chapter 3: Source Code Structure and Stages of Execution Chevron down icon Chevron up icon
6. Chapter 4: Accessing Information by Variables, Arrays, and Methods Chevron down icon Chevron up icon
7. Chapter 5: Understanding Pair Styles Chevron down icon Chevron up icon
8. Chapter 6: Understanding Computes Chevron down icon Chevron up icon
9. Chapter 7: Understanding Fixes Chevron down icon Chevron up icon
10. Chapter 8: Exploring Supporting Classes Chevron down icon Chevron up icon
11. Section 3: Modifying the Source Code Chevron down icon Chevron up icon
12. Chapter 9: Modifying Pair Potentials Chevron down icon Chevron up icon
13. Chapter 10: Modifying Force Applications Chevron down icon Chevron up icon
14. Chapter 11: Modifying Thermostats Chevron down icon Chevron up icon
15. Assessments Chevron down icon Chevron up icon
16. Other Books You May Enjoy Chevron down icon Chevron up icon
Appendix A: Building LAMMPS with CMake Chevron down icon Chevron up icon
1. Appendix B: Debugging Programs Chevron down icon Chevron up icon
2. Appendix C: Getting Familiar with MPI Chevron down icon Chevron up icon
3. Appendix D: Compatibility with Version 29Oct20 Chevron down icon Chevron up icon
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