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
There is no fee to attend the workshop. You can register at the following link:
The registration deadline is July 1, 2025 if you wish to present a talk or poster. The deadline to register to only attend the workshop is August 1st, 2025.
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).
Invited Speakers

Danny Perez
Los Alamos National Laboratory
keynote Automated Generation of Training Data for LAMMPS Potentials using MaxEntropy

Mary Alice Cusentino
Sandia National Laboratories
Atomistic Modeling of Materials for Fusion Energy Using Machine Learned Interatomic Potentials

Mitch Wood
Sandia National Laboratories
Translating Excited State Dynamics to Classical Interatomic Potentials
Program
Schedule
- 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
LAMMPS Tutorial Day Preparation Instructions
Time (MDT) | Type | Title | Presenter | Affiliation |
---|---|---|---|---|
8:25am | Introduction | Welcome and Tutorial Overview | Axel Kohlmeyer | Temple University |
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 | Axel Kohlmeyer | Temple University |
9:45am | Hands-on |
Explore LAMMPS-GUI | ||
10:00am | Break - Free water and coffee will be provided | |||
10:15am | Lecture | 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 | Axel Kohlmeyer | Temple University |
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 | |
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 | LAMMPS-GUI - The LAMMPS feature that was not supposed to be | Axel Kohlmeyer | Temple University |
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 | Developments in EMC | Pieter intVeld | BASF |
2:30pm | Contributed Talk | A General and Scalable Parallel Hybrid Monte Carlo and Molecular Dynamics Algorithm for Alloy Simulations | Laura Zichi | |
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 | Atomic structure transfer from high-resolution TEM micrographs into LAMMPS | Meg 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 | |
4:30pm | Contributed Talk | Improved simulation time- and length-scales with Allegro | Marc Descoteaux | |
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 | Atomistics-consistent MD-determined continuum models for simulating extreme events in HMX explosive | Tommy Sewell | |
9:15am | Contributed Talk | MD Study of Apparent Violations in the Ranking-Hugoniot Relation in Highly Porous Materials | Matt Lane | |
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 | Contributed Talk | Atomic simulation of new electrolyte materials with high ionic conductivity for solid oxide electrolysis cell | Abd Omrani | |
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 (tutorial/contributed) |
Breakout: Track C (tutorial/contributed) |
Breakout: Track D (tutorial/contributed) |
3:00pm | Break |
3:15pm | Developer Breakout |
||||
4:30pm | End of Day 3 | ||||
6:00pm | No-host dinner at El Pinto |