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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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Toc

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

Developing LAMMPS

We follow these steps to start building LAMMPS:

  1. In the folder where the LAMMPS source code has been downloaded and unzipped (which we will call LAMMPS_DIR), create a new folder and rename it build.
  2. Now run CMake(cmake-gui), enter LAMMPS_DIR/cmake in the box titled Where is the source code, enter LAMMPS_DIR/build in the box underneath titled Where to build the binaries, and click Configure.
  3. When configuring the project for the first time, a new window will appear asking for the generator to use for this project, where the CodeBlocks – MinGW Makefiles option can be selected. Click Finish, as shown in the following screenshot:

    Figure 12.7 – Using cmake-gui to configure LAMMPS for the first time

    In the preceding screenshot, the folder that contains the source code (that is, LAMMPS_DIR) for this particular example is the I:/lammps folder entered in the two boxes at the top.

  4. Now select the desired LAMMPS packages to include in the LAMMPS...
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