Lammps

What is LAMMPS?

LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is an open-source molecular dynamics (MD) simulation software widely used for simulating the physical movements of atoms and molecules over time. Developed by Sandia National Laboratories, LAMMPS is designed to handle large-scale simulations using parallel computing, making it suitable for high-performance computing environments. It supports simulations of a variety of materials, including solids, liquids, gases, and complex molecular systems.

Key Features:

  1. Molecular Dynamics: LAMMPS excels at simulating particle interactions over time, allowing users to study the behavior of materials at the atomic scale.

  2. Broad Material Support: It can simulate metals, polymers, biomolecules, granular materials, and more, providing flexibility for diverse research fields.

  3. Parallelization: LAMMPS is optimized for parallel computing, making it capable of efficiently running large-scale simulations on supercomputers and clusters.

  4. Flexible Force Fields: It supports a wide range of force fields (potentials), which describe interactions between particles, enabling realistic simulations of material properties.

  5. Customizability: LAMMPS allows users to define custom atom types, molecular topologies, and interactions, making it adaptable to various research problems.

Common Applications:

  • Materials Science: Studying phase transitions, deformation, and mechanical properties of materials.

  • Biophysics: Simulating biomolecular structures like proteins and DNA.

  • Nanotechnology: Modeling nanoscale materials like graphene or nanocomposites.

  • Soft Matter: Exploring polymers, colloids, and other soft materials.

Advantages:

  1. Scalability: LAMMPS is highly scalable, allowing simulations of millions to billions of atoms across large, distributed systems.

  2. Modularity: It is modular, with a large library of built-in potentials, and supports user-developed extensions or modifications.

  3. Active Community: The LAMMPS user base is large, with ongoing development and support, providing a wealth of resources for troubleshooting and expanding functionality.

Disadvantages:

  1. Learning Curve: As with most molecular dynamics tools, LAMMPS has a steep learning curve, especially for users new to molecular dynamics or parallel computing.

  2. Specialized Use: LAMMPS is focused on atomistic and molecular simulations, so it may not be ideal for users who need broader simulation capabilities, like continuum mechanics or quantum simulations.

LAMMPS is a versatile, high-performance tool for simulating atomic and molecular systems. Its scalability and flexibility make it a popular choice for researchers in materials science, nanotechnology, and biophysics, although it requires expertise to use effectively.

Lammps - Input

Lammps - Tools

Lammps - Tutorials

Some more advance video tutorials are available at

ARCHER2 Introduction to LAMMPS Session 1 ARCHER2 Introduction to LAMMPS Session 2