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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

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Product type Paperback
Published in Feb 2021
Publisher Packt
ISBN-13 9781800562264
Length 394 pages
Edition 1st Edition
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Authors (2):
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Jichen Li Jichen Li
Author Profile Icon Jichen Li
Jichen Li
Dr. Shafat Mubin Dr. Shafat Mubin
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Dr. Shafat Mubin
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Table of Contents (21) Chapters Close

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 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

Compiling LAMMPS in Windows

This section was contributed by Abdullah Arafat, an apprentice of Dr. Shafat Mubin, and a senior year undergraduate student of Materials Science and Engineering at Khulna University of Engineering and Technology (KUET) in Bangladesh. He is experienced in molecular modelling and molecular dynamics simulations, with proficiency in Python, LAMMPS, VESTA, and Materials Studio. He is keenly interested in computational physics and materials science and is currently engaged in his undergraduate thesis on the growth kinetics of 2D materials.

In this section, the procedure to build LAMMPS in Windows using CMake is detailed. Before beginning, please make sure to update Windows to its latest version.

First, the source code needs to be downloaded and CMake for Windows needs to be installed. The source code can be downloaded using Git for Windows, as described next.

Downloading Git for Windows

You can download Git from the link: https://git-scm.com/downloads...

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