About

The 2025 LAMMPS Workshop and Symposium will be held August 12-14, 2025 in Albuquerque, NM, USA at the University of New Mexico (UNM) Continuing Education Building (1634 University Blvd NE). The workshop is for all LAMMPS users, from beginners to developers. It will be possible to participate in the workshop remotely, but we encourage in-person participation, particularly for invited and contributed talks.

We thank the DOE/NNSA ASC program for financial support in hosting the workshop.

The workshop will go all day each day from Tuesday, Aug 12 to Thursday, Aug 14. For those who wish to stay thru Friday morning, some recreational activities are planned.

Registration

Registration is closed.

Travel, Accommodations, Meals

Attendees will need to arrange for their own travel, accommodations, and meals (except lunches). We will provide lunches and snacks during the workshop. Lunch on Day 2 will be sponsored by Materials Design, Inc. For lunches on the other days, we will ask for voluntary payments by app or cash.

Logistics

The UNM facility for the workshop is just north of the UNM campus and is near the ABQ airport and convenient to downtown ABQ and two freeways.

Here are links of interest:

Virtual Participation

We have made arrangements with the technical support at the workshop venue and should now be able to support virtual participation via a live stream on YouTube. There will be one continuous stream for each day that should be archived by YouTube. You can find such archives of the live streams made during previous workshops in the same page.

All communication with virtual participants (for example if you need help during the tutorial or have a question for a speaker) will be handled exclusively through the dedicated LAMMPS Workshop Slack. If you are not yet a member of the LAMMPS Workshop Slack, you can join by following this link (Please send an email to slack@lammps.org if you have problems joining or in case the link is expired).

Please note that this Slack will only be monitored by LAMMPS developers in the time briefly before and during the workshop. If you need to ask for assistance with LAMMPS outside of that time, you can post your questions in the LAMMPS forum on MatSci.org. Please make sure you have read, understood, and follow the forum guidelines to increase your chance to get comprehensive help quickly.

Invited Speakers

Danny Perez

Danny Perez

Los Alamos National Laboratory

keynote Automated Generation of Training Data for LAMMPS Potentials using MaxEntropy

Bio

Mary Alice Cusentino

Mary Alice Cusentino

Sandia National Laboratories

Atomistic Modeling of Materials for Fusion Energy Using Machine Learned Interatomic Potentials

Bio

Michael L. Klein

Michael L. Klein

Temple University

Eight Decades of Computational Science

Bio

Rebecca K. Lindsey

Rebecca K. Lindsey

University of Michigan

Using machine-learning accelerated simulations to inform new strategies for high throughput nanocarbon synthesis

Bio

Mitch Wood

Mitch Wood

Sandia National Laboratories

Translating Excited State Dynamics to Classical Interatomic Potentials

Bio

Program

Schedule

Note: All times are in Mountain Daylight Time (MDT), which is UTC-6.

Day 1: All-day LAMMPS Tutorial - Tuesday, August 12, 2025

Important: Ahead of the tutorial, attendees should prepare their laptops following these instructions:
LAMMPS Tutorial Day Preparation Instructions
Time (MDT) Type Title Presenter Affiliation
8:25am Introduction Welcome and Tutorial Overview
8:30am Lecture A Brief Overview of Molecular Dynamics, Statistical Mechanics, Interatomic Potentials Jacob Gissinger Stevens Institute of Technology
9:15am Lecture Introduction to LAMMPS-GUI Megan J. McCarthy Sandia National Laboratories
9:45am
Hands-on
 Explore LAMMPS-GUI
10:00am Break - Free water and coffee will be provided
10:15am LectureVirtual Introduction to the Tutorials and Walk-Through of Tutorial 1 Simon Gravelle University of Grenoble Alpe / CNRS
11:00am
Hands-on
 Self-Study Tutorials
12:00pm Lunch - delivered to building (not free)
12:55pm Introduction Start of Afternoon Session
1:00pm Lecture Introduction to OVITO Mitchell Wood Sandia National Laboratories
1:30pm
Hands-on
 Continued Self-Study Tutorials
3:00pm Break - Free water and coffee will be provided
3:15pm Lecture REACTER Tutorial Jacob Gissinger Stevens Institute of Technology
4:00pm
Hands-on
 Continued Self-Study Tutorials
5:30pm End of Day 1
6:00pm No-host dinner at Sawmill Market

Day 2: General Session of technical talks - Wednesday, August 13, 2025

Time (EDT) Type Title Presenter Affiliation
8:30am Contributed Talk Welcome and What's New in LAMMPS Steve Plimpton Sandia National Laboratories (retired), Temple University (adjunct)
9:00am Keynote Invited Talk Automated Generation of Training Data for LAMMPS Potentials using MaxEntropy Danny Perez Los Alamos National Laboratory
9:45am Invited Talk Using machine-learning accelerated simulations to inform new strategies for high throughput nanocarbon synthesis Rebecca K. Lindsey University of Michigan
10:15am Break - Free water and coffee will be provided
10:30am Contributed Talk Virtual Spin-Lattice Dynamics of Magnetic Nanostructures: Domain Walls, Defects, DMI, and Machine-Learning Insights Eduardo Bringa Universidad de Mendoza, Argentina
10:45am Contributed Talk Virtual High-velocity dust impacts in plasma facing materials: Insights from molecular dynamics simulations Alberto Fraile Garcia Catalan Institute of Nanoscience and Nanotechnology (ICN2), Spain
11:00am Contributed Talk NIST IPR: Complex defect and dynamic structure predictions Lucas Hale National Institute of Standards and Technology
11:15am Contributed Talk ML-MIX: A LAMMPS Package for Force-Mixing Machine-Learned Interatomic Potentials Fraser Birks
11:30am Contributed Talk Natural Language to LAMMPS: LLMs as interfaces between researchers and scientific software Ethan Holbrook Purdue University
11:45am Contributed Talk Phase transformations in glassy carbon under dynamic compression James D. Tunacao University of South Florida
12:00pm Group Photo
12:05pm Lunch - Free Box lunches provided by Materials Design, Inc.
1:00pm Invited Talk Translating Excited State Dynamics to Classical Interatomic Potentials Mitch Wood Sandia National Laboratories
1:30pm Contributed Talk Accelerating Aspherix: Performance-Portable GPU DEM Modeling Marcel Kwakkel DCS Computing
1:45pm Contributed Talk LAMMPS-KOKKOS: Performance Portable Molecular Dynamics Across Exascale Architectures" Anders Johansson Sandia National Laboratories
2:00pm Contributed Talk Improvements to GPU support in LAMMPS Trung Nguyen University of Chicago
2:15pm Contributed Talk Predicting Polymer Properties for Industrial Applications Pieter J. in 't Veld BASF
2:30pm Contributed Talk A General and Scalable Parallel Hybrid Monte Carlo and Molecular Dynamics Algorithm for Alloy Simulations Laura Zichi Sandia National Laboratories
2:45pm Contributed Talk Using LUNAR for automatic force field parameterization and general LAMMPS Joshua Kemppainen Michigan Technological University
3:15pm Break - Free water and coffee will be provided
3:30pm Contributed Talk Virtual Tensor Networks as a tool to improve LAMMPS simulation potentials Daniel Castillo-Castro Pontificia Universidad Católica de Chile
3:45pm Contributed Talk Virtual Estimating how crystallization methods influence the mechanical properties of semicrystalline polymers using LAMMPS M. Althaf Hussain Fukuoka University
4:00pm Contributed Talk Journeys into the 3rd dimension (and beyond!): transferring atomic structures from HR-TEM into MD simulations Megan J. McCarthy Sandia National Laboratories
4:15pm Contributed Talk The OpenKIM Crystal Genome framework: high-throughput and portable evaluation of interatomic potentials for all known crystals Ilia Nikiforov University of Minnesota
4:30pm Contributed Talk Improved simulation time- and length-scales with Allegro and NequIP Marc L. Descoteaux Harvard University
4:45pm Contributed Talk virtual Strain-Driven Skyrmion Dynamics via Spin-Lattice Dynamics Gonzalo D. Santos Universidad de Mendoza, Argentina
5:00pm End of Day 2
6:00pm No-host dinner at County Line BBQ and tram ride to top of Sandia Mountains

Day 3: General Session of technical talks, Poster Session, Breakouts - Thursday, August 14, 2025

Time (EDT) Type Title Presenter Affiliation
8:30am Invited Talk Eight Decades of Computational Science Michael L. Klein Temple University
9:00am Contributed Talk MD-determined continuum models for simulating extreme thermomechanical events in HMX explosive: How are we doing, how do we know, and how good is good enough? Tommy Sewell University of Missouri
9:15am Contributed Talk Apparent Violations of the Rankine-Hugoniot Equation in Very Porous Materials J. Matthew D. Lane Sandia National Laboratories
9:30am Contributed Talk Molecular dynamics simulations of Al-B-O Eunja Kim
9:45am Contributed Talk Large-scale CGMD simulations to evaluate two-dimensional scattering patterns of stretched polymer materials Katsumi Hagita National Defense Academy of JAPAN
10:00am Break
10:15am Invited TalkVirtual Atomistic Modeling of Materials for Fusion Energy Using Machine Learned Interatomic Potentials Mary Alice Cusentino Sandia National Laboratories
10:45am One-minute Poster Advertisement
11:00am Poster Session in lobby
12:00pm Lunch - delivered to building (not free)
1:00pm
Breakout: Track A
 Teaching AI to Speak LAMMPS: A Practical Guide to Prompting and Script Checking Ethan Holbrook & Juan Carlos Verduzco Purdue University School of Materials Engineering (Alejandro Strachan's Lab)
2:00pm
Breakout: Track B

Hands-on with Crystal Genome -- evaluating material properties of arbitrary crystals with OpenKIM- and user-provided interatomic potentials
Ilia Nikiforov
University of Minnesota
Breakout: Track C

NIST Interatomic Potentials Repository tools: atomman and iprPy demonstration
Lucas Hale
National Institute of Standards and Technology
Breakout: Track D

Setting up Polymer Distributions with EMC
Pieter J. in 't Veld
BASF
3:00pm Break
3:15pm
Developer Breakout
4:30pm End of Day 3
6:00pm No-host dinner at El Pinto