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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
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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

Reading parameters from the input script

In this section, we will learn about parsing parameters entered by a user in the LAMMPS input script. In Chapter 3, Source Code Structure and Stages of Execution, the role of input.cpp in parsing the first words of input script commands was discussed. In this section, we will discuss the methods responsible for parsing user-entered quantities associated with various commands.

User-entered parameters associated with various styles, such as numeric pair coefficient values in pair styles and force values in fixes, are parsed from the LAMMPS input script by the corresponding classes or their parent classes.

Important Note:

These methods are located in force.cpp in the LAMMPS stable version, 3Mar20, whereas they have been moved to utils.cpp in the stable version, 29Oct20. Please refer to Appendix D for more information about version compatibility.

The parsing of these quantities is performed by the force.cpp class through several methods...

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