Extending and Modifying LAMMPS Writing Your Own Source Code

Appendix C: Getting Familiar with MPI

In this appendix, we will introduce the concept of the Message Passing Interface (MPI). LAMMPS is designed to support parallel computing, and an understanding of the basic principles of MPI is helpful when modifying its source code.

We will cover the following sections in this appendix:

• Learning about the six basic APIs of the MPI
• Learning the MPI framework in LAMMPS
• Writing an example code to calculate using the MPI

You will have learned how LAMMPS performs parallel computation, how MPI is structured, and you can apply MPI techniques based on this appendix.

Technical requirements

To execute the instructions ...