The eighth LAMMPS Workshop and Symposium was held virtually on August 8-11, 2023 and was hosted by Temple University.

Recorded Livestreams

Until we have post-processed the recordings of the workshop and integrated them into this website, you can watch the complete recordings of the live streams of the workshop on YouTube.

Invited Speakers



Note: All times are in Eastern Daylight Time (EDT), which is UTC-4.

Day 1: Beginners Tutorial - Tuesday, August 8, 2023

Important: In advance of the tutorial, attendees should follow these instructions:
Beginners Tutorial Preparation Instructions
Time (EDT) Type Title Presenter Affiliation
9:55am Introduction Tutorial Welcome and Overview Stan Moore Sandia National Laboratories
10:00am Lecture Introduction to Molecular Dynamics Stan Moore Sandia National Laboratories
Run a simulation, plot, and visualize output Stan Moore Sandia National Laboratories
10:40am Lecture Ins and Outs of LAMMPS input scripts Steve Plimpton Sandia National Laboratories
Editing input scripts Stan Moore Sandia National Laboratories
11:20am Lecture Styles, Styles, Styles Steve Plimpton Sandia National Laboratories
Measuring material properties Stan Moore Sandia National Laboratories
12:00pm Lunch Break
12:55pm Introduction Start of Afternoon Session Stan Moore Sandia National Laboratories
1:00pm Lecture Intro to OVITO Mitchell Wood Sandia National Laboratories
1:20pm Lecture Intro to OpenKIM Ilia Nikiforov University of Minnesota
1:40pm Lecture Intro to NIST Interatomic Potentials Repository Lucas Hale NIST
2:00pm Lecture Accelerator Packages and Performance Stan Moore Sandia National Laboratories
2:20pm Lecture Whirlwind tour of more advanced topics Steve Plimpton Sandia National Laboratories
General Q&A Steve Plimpton Sandia National Laboratories
3:00pm End of Day 1

Day 2: Symposium - Wednesday, August 9, 2023

Time (EDT) Type Title Presenter Affiliation
9:50am Introduction Symposium Welcome and Session Intro
Session Chair
Stan Moore
Sandia National Laboratories
9:55am Keynote Invited Talk Towards exascale reactive molecular dynamics with equivariant and Bayesian force fields Boris Kozinsky Harvard University
10:30am Contributed Talk What’s New in LAMMPS Aidan Thompson Sandia National Laboratories
10:45am Contributed Talk Developing machine learned potentials for high temperature applications Ember Sikorski Sandia National Laboratories
11:00am Contributed Talk Simulations of high-entropy alloys: thermodynamics, mechanical properties, and radiation damage Eduardo Bringa University of Mendoza
11:15am Contributed Talk Atomistic machine learning with the LAMMPS-FitSNAP ecosystem Andrew Rohskopf Sandia National Laboratories
11:30am Contributed Talk New from OpenKIM: Machine Learning Based Tools to Develop, Test, Select and Deploy Advanced Interatomic Potentials Ellad Tadmor University of Minnesota
11:45am Lightning Talks Molecular Dynamics Simulations of Imogolite using LAMMPS Rafael Gonzalez Universidad Mayor, Chile
Studying Phonons in Diamond using MD Daniel Castillo-Castro CQOQI Universidad Mayor
Polycrystalline-Si: a perspective from first-principles to multi-scale Modeling Rita Maji University of Modena and Reggio Emilia, RE, Italy
Mesoscale modeling of random scission in polymer melts Arefin Mustafa Anik Clemson University
Molydyn Atlas: A Tool for Rapid Polymer Modelling in LAMMPS Matthew Bone Molydyn
Identifying structures and defects with machine learning using MultiSOM Franco Aquistapace Universidad Nacional de Cuyo
12:03pm Lunch Break
12:55pm Introduction Symposium Session Intro
Session Chair
Aidan Thompson
Sandia National Laboratories
1:00pm Contributed Talk Machine-learned ACE models with charge equilibration in LAMMPS James Goff Sandia National Laboratories
1:15pm Contributed Talk ELECTRODE: implementation of the constant potential method Ludwig Ahrens-Iwers Hamburg University of Technology
1:30pm Contributed Talk Autograd vs. elbow grease: Comparing Allegro and FLARE for performance-portable extreme-scale simulations Anders Johansson Harvard University
1:45pm Contributed Talk MOL-SLLOD: A package for modelling homogeneous molecular flow Stephen Sanderson Australian Institute for Bioengineering and Nanotechnology, The University of Queensland
2:00pm Invited Talk Coarse Graining Electrons and Computational Optimization of Electric Fields for Better Catalysis Design Teresa Head-Gordon University of California, Berkeley
2:35pm Contributed Talk Fix_Abrasion: Plastic wear of arbitrarily shaped surfaces and particles in LAMMPS Haydn Rogan The University of Edinburgh
2:50pm Lightning Talks Dynamical response of an aqueous nanodrop with the underlying substrate of varying wettability Jyoti Roy Choudhuri BMS Institute of Technology and Management, Bangalore
Liquidus line predictions in binary molten salt systems Tanooj Shah Rensselaer Polytechnic Institute
Excess chemical potential of thiophene in the [C4MIM] [BF4, Cl, Br, CH3COO] ILs using Polarizable Forcefields Marco Gallo Tecnologico Nacional de Mexico
Estimating minimum miscibility pressure of shale oil/CO2 in organic nanopores using CO2 huff-n-puff Aabiskar Bhusal Physics Research Initiatives
Surface-directed spinodal decomposition on patterned substrate Syed Shuja Hasan Zaidi Indian Institute of Technology, Jodhpur, India
Spin-Lattice dynamics simulations: magnetism under compression and hysteresis loops of samples with defects Gonzalo dos Santos Universidad de Mendoza, SiMAF, CONICET, Argentina
3:08pm End of Day 2

Day 3: Symposium - Thursday, August 10, 2023

Time (EDT) Type Title Presenter Affiliation
9:50am Introduction Symposium Session Intro
Session Chair
Mitchell Wood
Sandia National Laboratories
9:55am Invited Talk Free energy, phase equilibria, and all that David Kofke Buffalo University
10:30am Contributed Talk Simulating Microswimmers Under Confinement With Dissipative Particle (Hydro) Dynamics Carlos Miguel Barriuso Gutierrez Universidad Complutense de Madrid
10:45am Contributed Talk Applications of LAMMPS in Biomedical Engineering: from Coronavirus and Red Blood Cells to Inertial Microfluidics Zhangli Peng University of Illinois Chicago
11:00am Contributed Talk Machine-Learned Committor Functions for Reactive Molecular Dynamics Jacob Gissinger NASA Langley Research Center
11:15am Contributed Talk Parameter studies for interatomic potentials using LAMMPS and pyiron Jan Janssen Los Alamos National Laboratory
11:30am Contributed Talk Characterizing silicon nitride crystallization with empirical potentials in LAMMPS Tesia Janicki Sandia National Laboratories
11:45am Lightning Talks Nanoporous glassy graphene as a reverse osmosis membrane: Molecular dynamics study Mohammed Gounzari Lab.PETI , Faculté polydisciplinaire de Ouarzazate, Université Ibnou Zohr, Maroc
Exploring grain growth in nanocrystalline Ni during thermal annealing: a molecular dynamics study Soukaina Zouaoui LS2ME, FSTBM, USMS, Morocco
Carbon dioxide's gas-liquid transition: a Molecular Dynamics study Lucas Avila Pinheiro Universidade Federal De Pelotas (UFPEL)
Radial Distribution Function Study of Noble Dense Fluid Argon at Varying Degrees of Disorder Using LAMMPS Poonam Tandon Maharaja Agrasen Institute of Technology
Autonomous Characterisation and Calibration using Evolutionary Simulation (ACCES): an efficient and accurate tool for calibrating DEM and other numerical simulations A. Leonard Nicusan University of Birmingham
Interatomic Potentials Repository and tools Lucas Hale NIST
12:03pm Lunch Break
1:50pm Introduction Symposium Session Intro
Session Chair
Ember Sikorski
Sandia National Laboratories
1:55pm Contributed Talk Analysis of hypervelocity impacts: the tungsten case Alberto Fraile Nuclear Futures. Bangor University, Bangor, UK
2:10pm Contributed Talk MXE: An add-on LAMMPS package for simulating long-term diffusive mass transport in atomistic systems Juan Pedro Mendez Granado Sandia National Laboratories
2:25pm Contributed Talk USER-SELM Package: Fluid-Structure Interaction Simulations in LAMMPS for Incorporating Hydrodynamic Coupling, Elastic Mechanics, and Thermal Fluctuations Paul Atzberger University of California Santa Barbara
2:40pm Contributed Talk SEM2: A Multiscale Model For Cell And Tissue Mechanics In Morphogenesis Sandipan Chattaraj University of Pavia, Italy
2:55pm Contributed Talk Nonlinear uniaxial elongational flow of entangled, associating linear polymer melts: MD Simulation study Rosita Sivaraj Clemson University
3:10pm Lightning Talks NUFEB 2.0: An advanced simulator for individual-based modelling of cell populations Bowen Li Newcastle University
Investigating Protein Dynamics with Steered Molecular Dynamics in LAMMPS S. Samaneh Sadeghi University of Tehran
Shock initiation and ultrafast chemistry of RDX entrained inclusions Ruqin Liu Beijing Institute of Technology
Multiscale Determination of High Strain-Rate Strength Strength Using the Richtmyer Meshkov Instability Mitchell Wood Sandia National Laboratories
3:25pm Invited Talk Materials at Extremes: Discovery Science with LAMMPS and Exascale Computers Ivan Oleynik University of South Florida
4:00pm End of Day 3

Day 4: Developers and Breakout Sessions - Friday, August 11, 2023

Time (EDT) Type Title Presenter Affiliation
Developer Session Welcome and Overview Steve Plimpton Sandia National Laboratories
How to modify LAMMPS Steve Plimpton Sandia National Laboratories
Recent Changes in LAMMPS development: Coding style, Testing, Programmer Guide, GitHub Procedures, Common mistakes Axel Kohlmeyer Temple University
New distributed grid support in LAMMPS Steve Plimpton Sandia National Laboratories
Group Q/A LAMMPS Developers
Time (EDT) Overflow Contributed Talk Breakout 1 Overflow Contributed Talk Breakout 2
Session Chair
Trung Nguyen, University of Chicago
Session Chair
Tesia Janicki, Sandia National Laboratories
Contributed Talk
Predicting the shear viscosities of liquids using LAMMPS
Nikolay Kondratyuk, Moscow Institute of Physics and Technology
Contributed Talk
Granular packing of power-law size dispersed spheres
Joseph Monti, Sandia National Laboratories
Contributed Talk
Molecular Dynamics Simulations: Thermal Fluctuations and Kinetic Friction
Rasoul Kheiri, Skolkovo Institute of Science and Technology
Contributed Talk
Heavy metal adsorption onto functionalized amorphous biochar: a DFT study
Sasanka Yakandawala, Institute of Chemistry Ceylon
Contributed Talk
Evaluation of dethreading in blends of ring and linear polymers
Daniel Vigil, Sandia National Laboratories
Contributed Talk
Contributed Talk
12:00pm Lunch Break
Simulating granular and solid mechanics using LAMMPS
Joel Clemmer and Dan Bolintineanu, Sandia National Laboratories
1:50pm Break
OpenKIM: 600+ interatomic models and associated tools for your LAMMPS simulations
Ellad Tadmor and Ilia Nikiforov, University of Minnesota
Pyiron Tutorial
Jan Janssen, Los Alamos National Laboratory
3:00pm End of Day 4