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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

Studying the Fix Print class

In this section, we will learn about the Fix Print class and its source code.

The Fix Print class is controlled by the source code in fix_print.cpp and fix_print.h, and it can be used to write a text string to the screen or to a specified file.

This fix accepts a string as a Unix-like variable from the input script and writes it every N steps. In a LAMMPS input script, the corresponding syntax is as follows:

fix  FIX_ID  GROUP_ID  print N STRING 

As described in the LAMMPS manual (https://lammps.sandia.gov/doc/fix_print.html), for this particular fix, GROUP_ID serves as a placeholder and does not have any effect on the fix. The N integer represents the number of timesteps between writing the string to a file, while STRING is a text string that can represent the value of a variable or user-entered text. Similar to Unix-style, STRING should be preceded by the $ symbol if it is a variable name; for example, ${foo}...

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