Virtual LAMMPS Workshop and Symposium 2023

About

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

Boris Kozinsky

Harvard University

keynote Towards exascale reactive molecular dynamics with equivariant and Bayesian force fields

Bio

David Kofke

University at Buffalo (SUNY)

Free energy, phase equilibria, and all that

Bio

Teresa Head-Gordon

University of California, Berkeley

Coarse Graining Electrons and Computational Optimization of Electric Fields for Better Catalysis Design

Bio

Ivan Oleynik

University of South Florida

Materials at Extremes: Discovery Science with LAMMPS and Exascale Computers

Bio

Program

Schedule

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

Day 1: Beginners Tutorial - Tuesday, August 8, 2023
Day 2: Symposium - Wednesday, August 9, 2023
Day 3: Symposium - Thursday, August 10, 2023
Day 4: Developers and Breakout Sessions - Friday, August 11, 2023

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
10:20am	Hands-on	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
11:00am	Hands-on	Editing input scripts	Stan Moore	Sandia National Laboratories
11:20am	Lecture	Styles, Styles, Styles	Steve Plimpton	Sandia National Laboratories
11:40am	Hands-on	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
2:40pm	Discussion	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
9:55am	Introduction	Developer Session Welcome and Overview	Steve Plimpton	Sandia National Laboratories
10:00am	Developer	How to modify LAMMPS	Steve Plimpton	Sandia National Laboratories
10:15am	Developer	Recent Changes in LAMMPS development: Coding style, Testing, Programmer Guide, GitHub Procedures, Common mistakes	Axel Kohlmeyer	Temple University
10:30am	Developer	New distributed grid support in LAMMPS	Steve Plimpton	Sandia National Laboratories
10:45am	Discussion	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
11:00am	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
11:15am	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
11:30am	Contributed Talk Evaluation of dethreading in blends of ring and linear polymers Daniel Vigil, Sandia National Laboratories	Contributed Talk Coarse-Grained Molecular Dynamics Simulations of Hydrate Dissociation under Thermal Gradient Meisam Adibifard, Louisiana State University
11:45am	Contributed Talk Uniaxial Elongational Flow of Ring-Polymer Melts with Associating Groups John Bracewell, Clemson University
12:00pm	Lunch Break

12:50pm	Breakout Simulating granular and solid mechanics using LAMMPS Joel Clemmer and Dan Bolintineanu, Sandia National Laboratories	Breakout EMC: A hands-on example on how to use EMC’s workflow engine Pieter J. in 't Veld, BASF	Breakout 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
1:50pm	Break
2:00pm	Breakout OpenKIM: 600+ interatomic models and associated tools for your LAMMPS simulations Ellad Tadmor and Ilia Nikiforov, University of Minnesota	Breakout Pyiron Tutorial Jan Janssen, Los Alamos National Laboratory
3:00pm	End of Day 4