Extending and Modifying LAMMPS Writing Your Own Source Code: A pragmatic guide to extending LAMMPS as per custom simulation requirements Paperback – 19 Feb. 2021

Disclaimer: The publisher asked me to review this book and gave me a review copy. I promise to be 100% honest in how I feel about the book, both the good and the not so good.Overview:This book is for anyone interested in learning how to extend the LAMMPS code. It provides detailed accounts that explain how pair potentials, constraints and many other features are implemented. Most readers would read the parts that are relevant to the feature that they are trying to implement. The book explains how various features that are already in the code have been implemented. Doing something new would thus be a matter of finding something similar to what you would like to implement in the book and using the book's approach to inform what you are doing.What I like:I think that the idea of writing an introductory book on molecular dynamics that explains how the codes that people are using to do these kinds of simulations work is an excellent one. The book will undoubtedly be useful for people who want to extend the LAMMPS source code. It does give very detailed accounts of the way features have been implemented. In my reading, I don't think I was able to appreciate these explanations fully. To really test them and understand them, you should probably read them while adding some feature to LAMMPS. To be clear, though, the book is undoubtedly useful. I would recommend group leaders using LAMMPS keep a copy of this book in their library just if they ever have a PhD student or postdoc who needs to extend the LAMMPS code.What I don't like:I wasn't entirely convinced by the sections that described the molecular dynamics theory. I felt this was pitched at the wrong level. I would expect someone who is endeavouring to implement some new code in LAMMPS to have a pretty sophisticated understanding of this method. I thus don't understand why explanations of simple ideas like periodic boundary conditions are necessary for this book. Even the authors doubt this is necessary as they write that the theory can be learned from other textbooks. However, their treatment of the mathematics is less sophisticated than what is found in the textbooks they reference.What I would like to see:I was a little disappointed that there wasn't more explanation of why things had been implemented in the way they had within LAMMPS. I had hoped to find a section early on that explained when I would need to write a fix, a compute or a pair. It would have been nice if this section had been coupled with the explanation of the theory.Another thing that I would have liked to have seen is real programming exercises. There are questions at the end of each chapter. I would have preferred to have seen questions such as: now use what you have learned in this chapter to implement...SummaryThese small concerns above aside, I think that the textbook will be enormously useful for researchers working in this field. As stated above, I would recommend that all group leaders using LAMMPS keep a copy of this book in their library as I have no doubt it will find some use.