finelybook
Extending and Modifying LAMMPS Writing Your Own Source Code: A pragmatic guide to extending LAMMPS as per custom simulation requirements
by Dr. Shafat Mubin ,Jichen Li ,Dr. Steven Plimpton (Foreword)
Publisher Finelybook 出版社: Packt Publishing (February 19,2021)
Language 语言: English
pages 页数: 394 pages
ISBN-10 书号: 1800562268
ISBN-13 书号: 9781800562264
Book Description
Understand the LAMMPS source code and modify it to meet your research needs,and run simulations for bespoke applications involving forces,thermostats,pair potentials and more with ease
LAMMPS is one of the most widely used tools for running simulations for research in molecular dynamics. While the tool itself is fairly easy to use,more often than not you’ll need to customize it to meet your specific simulation requirements. Extending and Modifying LAMMPS bridges this learning gap and helps you achieve this by 作者: writing custom code to add new features to LAMMPS source code. Written by 作者: ardent supporters of LAMMPS,this practical guide will enable you to extend the capabilities of LAMMPS with the help of step- by 作者: -step explanations of essential concepts,practical examples,and self-assessment questions.
This LAMMPS book provides a hands-on approach to implementing associated methodologies that will get you up and running and productive in no time. You’ll begin with a short introduction to the internal mechanisms of LAMMPS,and gradually transition to an overview of the source code along with a tutorial on modifying it. As you advance,you’ll understand the structure,syntax,and organization of LAMMPS source code,and be able to write your own source code extensions to LAMMPS that implement features beyond the ones available in standard downloadable versions.
By the end of this book,you’ll have learned how to add your own extensions and modifications to the LAMMPS source code that can implement features that suit your simulation requirements.
What you will learn
Identify how LAMMPS input script commands are parsed within the source code
Understand the architecture of the source code
Relate source code elements to simulated quantities
Learn how stored quantities are accessed within the source code
Explore the mechanisms controlling pair styles,computes,and fixes
Modify the source code to implement custom features in LAMMPS
