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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

Method 2 – Debugging with VSCode

For users not accustomed to command-line interfaces, VSCode offers a more convenient alternative. In essence, VSCode is based on GDB and it contains the same command format.

To successfully employ this method, you need to do the following:

  1. Install Visual Studio Code (https://code.visualstudio.com/Download).
  2. Install the C++ extension for VSCode (https://marketplace.visualstudio.com/items?itemName=ms-vscode.cpptools).
  3. Configure launch.json (since LAMMPS has already been compiled, we do not require task.json).

VSCode automatically generates a launch.json with most of the required information. Before beginning the debugging process, the program field needs to be set to the correct path. The following screenshot shows a sample configuration:

Figure 13.2 – An example of launch.json in VSCode configuration

A full list of configuration controls can be found at https://code.visualstudio.com/docs...

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