LAMMPS Workshop and Symposium - August 12-14, 2025

About

The 2025 LAMMPS Workshop and Symposium was 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 was for all LAMMPS users, from beginners to developers. It was possible to participate in the workshop remotely, but we encouraged in-person participation, particularly for invited and contributed talks.

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

Registration

Registration was free and is closed.

Travel, Accommodations, Meals

Attendees needed to arrange for their own travel, accommodations, and meals (except lunches). We provided lunches and snacks during the workshop. Lunch on Day 2 was sponsored by Materials Design, Inc. For lunches on the other days, we asked 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:

Map to UNM Continuing Education Building

Virtual Participation

We made arrangements with the technical support at the workshop venue and were able to support virtual participation via a live stream on YouTube. There was a continuous stream for each day that is archived on 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) were 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.

Photos

Group Photo of the 2025 workshop attendees — Group Photo of the 2025 attendees

LAMMPS Developers at the 2025 workshop — LAMMPS Developers at the 2025 Workshop

Invited Speakers

Danny Perez

Los Alamos National Laboratory

keynote Automated Generation of Training Data for LAMMPS Potentials using MaxEntropy

Bio

Mary Alice Cusentino

Sandia National Laboratories

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

Bio

Michael L. Klein

Temple University

Eight Decades of Computational Science

Bio

Rebecca K. Lindsey

University of Michigan

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

Bio

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
Day 2: General Session of technical talks - Wednesday, August 13, 2025
Day 3: General Session of technical talks, Poster Session, Breakouts - Thursday, August 14, 2025

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 (MDT)	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	University of Warwick, UK
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 dos 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 (MDT)	Type	Title	Presenter	Affiliation
8:30am	Invited Talk	Eight Decades of Computational Science	Michael L. Klein	Temple University
9:15am	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
9:30am	Contributed Talk	Apparent Violations of the Rankine-Hugoniot Equation in Very Porous Materials	J. Matthew D. Lane	Sandia National Laboratories
9:45am	Contributed Talk	Molecular dynamics simulations of Al-B-O	Eunja Kim	University of Texas at El Paso
10:00am	Contributed Talk	Large-scale CGMD simulations to evaluate two-dimensional scattering patterns of stretched polymer materials	Katsumi Hagita	National Defense Academy of JAPAN
10:15am	Invited TalkVirtual	Atomistic Modeling of Materials for Fusion Energy Using Machine Learned Interatomic Potentials	Mary Alice Cusentino	Sandia National Laboratories
10:45am	Break
11:00am		One-minute Poster Advertisement
11:15am		Poster Session in lobby Impact of Thermal Gradient on Interfacial Energy and its Anisotropy in Al-Cu Alloy Amrutdyuti Swamy, New Mexico Institute of Mining & Technology K-G and Meatballs: Coarse-Grained Simulations of Polymer Composites John Karnes, Lawrence Livermore National Laboratory Effects of chain length, cross-linking density, and initial temperature on the shock Hugoniot locus and post-shock relaxations in polydimethylsiloxane Joseph Raley, University of Missouri Matlantis PFP v8: A Universal 96-Element Machine Learning Interatomic Potential Featuring r2SCAN-level Accuracy Joshua Young and Qing-Jie Li, Matlantis Inc. Automated Workflow Toolkit for Training Reactive Machine Learning Interatomic Potentials Rahul Verma, NC State University Molecular Dynamics Simulations as a lens into magnetic storage physics Sergio Romero Garcia, Seagate Technology LLC On the Use of Constraints in Shock Simulations of CHARMM TIP3P Water Luke Kruse, University of Missouri Dielectric Response and Properties of Polystyrene under External Electric Field Kohei Kasaki, Nippon Steel Chemical and Material Co., LTD. Interfacial Polymerization of Aromatic Polyamide Reverse Osmosis Membrane Jiahuiyu Fang, University of South Carolina
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 Room A (Main Auditorium)	Breakout: Track C NIST Interatomic Potentials Repository tools: atomman and iprPy demonstration Lucas Hale National Institute of Standards and Technology Room B (Behind Lunch Room)	Breakout: Track D Setting up Polymer Distributions with EMC Pieter J. in 't Veld BASF Room D (Opposite to Lunch Room)
3:00pm	Break

3:15pm	Developer Breakout	KOKKOS in LAMMPS	Stan Moore	Sandia National Laboratories
3:30pm	Developer Breakout	LAMMPS Refactoring and Testing	Stan Moore	Sandia National Laboratories
3:45pm	Developer Breakout	Open discussion, including feature requests
4:30pm	End of Day 3
6:00pm	No-host dinner at El Pinto