Logistics

The seventh LAMMPS Workshop and Symposium will be held virtually on August 10-13, 2021 and will be hosted by Temple University.

All invited and contributed talks will be given live via Zoom, with time at the end for questions from the audience (via chat). There will also be pre-recorded short lightning talks in lieu of a poster session.

There will be a Beginners tutorial, a Developers discussion session and 6 parallel breakout sessions on different topics.

There is no fee to attend the workshop. You can register at this link until Sunday, July 25, 2021.


Invited Speakers

Gary Grest

Gary Grest

Sandia National Laboratories

keynote A Brief History of Molecular Dynamics Simulations

Bio

Tim Germann

Tim Germann

Los Alamos National Lab

MD: It’s Not Just For Atoms Any More

Bio

Gábor Csányi

Gábor Csányi

University of Cambridge

First principles molecular dynamics on a large scale

Bio

Rommie Amaro

Rommie Amaro

University of California San Diego

Computational Microscopy of SARS-CoV-2

Bio


Program

Schedule

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

Day 1: Beginner Tutorial - Tuesday, August 10, 2021

Important: In advance of the tutorial, attendees should follow the instructions that will be posted here one week before the workshop.
Time (EDT) Type Title Presenter Affiliation
9:55am
Introduction
Tutorial Welcome and Overview
10:00am
Lecture
Introduction to Molecular Dynamics Stan Moore Sandia National Laboratories
10:20am
Hands-on
Run a simulation, plot and visiualize output Steve Plimpton Sandia National Laboratories
10:40am
Lecture
The ins and outs of input scripts Steve Plimpton Sandia National Laboratories
11:00am
Hands-on
Editing input scripts Steve Plimpton Sandia National Laboratories
11:20am
Lecture
Styles, Styles, Styles Steve Plimpton Sandia National Laboratories
11:40am
Hands-on
Measuring material properties Steve Plimpton Sandia National Laboratories
12:00pm Lunch Break
12:55pm
Introduction
Start of Afternoon Session
1:00pm
Lecture
How Ovito works Mitchell Wood Sandia National Laboratories
1:20pm
Hands-on
Using Ovito with LAMMPS Mitchell Wood Sandia National Laboratories
1:40pm
Lecture
Whirlwind tour of more advanced topics Steve Plimpton Sandia National Laboratories
1:50pm
Lecture
Resources for LAMMPS info Steve Plimpton Sandia National Laboratories
2:00pm
Hands-on
Finding LAMMPS info Steve Plimpton Sandia National Laboratories
2:20pm
Lecture
How LAMMPS works internally Steve Plimpton Sandia National Laboratories
2:40pm
Discussion
General Q&A with all attendees
3:00pm End of Day 1

Day 2: Symposium - Wednesday, August 11, 2021

Time (EDT) Type Title Presenter Affiliation
9:50am Introduction Symposium Welcome and Session Intro
Session Chair
Aidan Thompson
Sandia National Laboratories
9:55am Keynote Invited Talk A Brief History of Molecular Dynamics Simulations Gary S. Grest Sandia National Laboratories
10:30am Contributed Talk What’s New in LAMMPS Steve Plimpton Sandia National Laboratories
10:45am Contributed Talk An all-encompassing workflow to create input and run simulations with LAMMPS Pieter J. in ’t Veld BASF
11:00am Lightning Talks Lightning Talks
11:15am Contributed Talk Directional bonds for ellipsoids. A new style for coarse-grained molecular modelling Otello M. Roscioni MaterialX LTD
11:30am Contributed Talk Materials Square : How to Reduce The Barriers to Entry for LAMMPS? Minkyu Park Virtual Lab
11:45am Contributed Talk NUFEB - a LAMMPS user package for individual-based modelling of microbial communities Bowen Li Newcastle University
12:00pm Lunch Break
12:50pm Introduction Symposium Session Intro
Session Chair
Mary Alice Cusentino
Sandia National Laboratories
12:55pm Invited Talk MD: It’s Not Just For Atoms Any More Tim Germann Los Alamos National Lab
1:30pm Contributed Talk High-Fidelity Large-Scale Atomistic Simulations of Materials using Big Computers and Machine-Learning Interatomic Potentials Aidan Thompson Sandia National Laboratories
1:45pm Contributed Talk Interatomic Potentials for Materials Science and Beyond; Advances in Machine Learned Spectral Neighborhood Analysis Potentials Mitchell Wood Sandia National Laboratories
2:00pm Lightning Talks Lightning Talks
2:15pm Contributed Talk Interatomic Potentials Repository: Tools and Resources Lucas Hale National Insitute of Standards and Technology
2:30pm Contributed Talk A computational framework for studying normal mode dynamics Andrew Rohskopf MIT
2:45pm Contributed Talk The State of the LAMMPS KOKKOS Package Stan Moore Sandia National Laboratories
3:00pm End of Day 2

Day 3: Symposium - Thursday, August 12, 2021

Time (EDT) Type Title Presenter Affiliation
9:50am Introduction Symposium Session Intro
Session Chair
Mitchell Wood
Sandia National Laboratories
9:55am Invited Talk First principles molecular dynamics on a large scale Gábor Csányi University of Cambridge
10:30am Contributed Talk OpenKIM for the LAMMPS User Ellad B. Tadmor University of Minnesota
10:45am Contributed Talk LAMMPS implementation of rapid artificial neural network derived interatomic potentials Christopher Barret Mississippi State University
11:00am Lightning Talks Lightning Talks
11:15am Contributed Talk LAMMPS-CONP2: Fast Simulations Of Constant Potential Difference Conductive Electrodes Shern Ren Tee University of Queensland
11:30am Contributed Talk Molecular dynamics simulation of localized electrochemical deposition Anne Brant University of Cincinnati
11:45am Contributed Talk What can you do with a polarizable force field? Josh Rackers Sandia National Laboratories
12:00pm Lunch Break
12:50pm Introduction Symposium Session Intro
Session Chair
Josh Rackers
Sandia National Laboratories
12:55pm Invited Talk Computational Microscopy of SARS-CoV-2 Rommie E. Amaro University of California, San Diego
1:30pm Contributed Talk Mesoscale models for fluids and solids in LAMMPS Joel T. Clemmer Sandia National Laboratories
1:45pm Contributed Talk REACTER 2.0: Advanced Reaction Constraints and Automated Interaction Typing Jacob R. Gissinger NASA Langley Research Center
2:00pm Lightning Talks Lightning Talks
2:15pm Contributed Talk Mesoscale modeling of erosion of polymer networks: characterizing mass loss via extent of reaction Vaibhav Palkar Clemson University
2:30pm Contributed Talk Development of SNAP potentials for fusion reactor materials Mary Alice Cusentino Sandia National Laboratories
2:45pm Contributed Talk Combining SNAP machine-learning potentials to the SPIN package for highly accurate magneto-elastic predictions Julien Tranchida Sandia National Laboratories
3:00pm End of Day 3

Day 4: Developer and Breakout Sessions - Friday, August 13, 2021

Time (EDT) Type Title Presenter Affiliation
9:55am
Introduction
Developer Discussion Welcome and Overview
10:00am
Developer
How to modify LAMMPS Steve Plimpton Sandia National Laboratories
10:30am
Developer
How to Use LAMMPS as a Library and from Python, How to call Python from LAMMPS Richard Berger Temple University
11:00am
Developer
Recent Changes in LAMMPS development: Coding style, Testing, Programmer Guide, GitHub Procedures, Common mistakes Axel Kohlmeyer Temple University
11:45am
Discussion
Group Discussion
12:00pm Lunch Break
12:50pm
Breakout
Getting Things Done using OpenKIM in LAMMPS
Ryan S. Elliott, University of Minnesota
Breakout
Breakout
Tutorial on using USER-SELM for fluctuating hydrodynamics models in LAMMPS
Paul Atzberger, University of California, Santa Barbara
1:50pm Break
2:00pm
Breakout
Beginners tutorial for atomman
Lucas Hale, National Insitute of Standards and Technology
Breakout
Electronic Spectroscopy with VOTCA and LAMMPS
Christoph Junghans, Los Alamos National Lab
Breakout
Magneto-elastic material predictions with LAMMPS
Julien Tranchida, Sandia National Laboratories
3:00pm End of Day 4

Lightning Talks

Double Hot Spots Mechanism in the crystalline RDX under the Overdriven Shock: A Reactive Molecular Dynamic Simulation Study
Ruqin Liu, Beijing Institute of Technology & China Academy of Engineering Physics (CAEP)
Extending and Modifying LAMMPS: Writing your own source code
Shafat Mubin, Valdosta State University
Modeling of Nano-Projectile Impact Tests in LAMMPS
Nuwan Dewapriya, Carleton University
New features in OVITO related to LAMMPS
Alexander Stukowski, OVITO GmbH
Nonequilibrium free-energy calculation of phase-boundaries using LAMMPS
Oscar Samuel Cajahuaringa Macollunco, IFGW/UNICAMP
Pressure dependence of ice nucleation in coarse-grained water models
Elise Rosky, Michigan Technological University
Simulation of surface abrasion in LAMMPS
Rosario Capozza, University of Edinburgh
USER-MLMOD Package: Machine Learning Methods for Data-Driven Models in LAMMPS
Paul J. Atzberger, University of California, Santa Barbara