LAMMPS WWW Site

LAMMPS Workshop and Symposium

August 13-15, 2019


Logistics

The sixth LAMMPS Workshop and Symposium will be held in Albuquerque, NM, at the University of New Mexico (UNM) Continuing Education Building (1634 University Blvd NE, map).

There is no fee to attend the workshop. You can register at this link. The registration deadline is July 1 if you wish to present a talk or poster. No deadline if you just want to attend, but please register so we have an accurate headcount.

Attendees will be responsible for their own travel and meal expenses, except for lunches and snacks. Here are links to hotels near the airport or conference facility.

We thank the DOE/NNSA ASC program for financial support in hosting the workshop. We also thank these partners for graciously providing financial support:

Here is more info on the LAMMPS-related tools these sponsors create and provide.


The workshop program includes a keynote speaker and 5 invited talks:

Keynote speaker: Vasily Bulatov (Lawrence Livermore National Lab), bio
Crossing Materials Scales with LAMMPS
Susan Rempe (Sandia National Labs), bio
Assessing Biomolecular Hydration Mimicry for Ion Permeation through Membrane Channels
Niels Gronbech-Jensen (UC Davis), bio
Acquisition of Precise Statistics in Stochastic Langevin Molecular Dynamics
Ray Shan (Materials Design, Inc.), bio
High Value from High Throughput: Harness the Power of LAMMPS with MedeA
Alex Stukowski (Darmstadt University of Technology), bio
OVITO 3.0: A powerful data analysis and visualization solution for LAMMPS users
Xiang-Guo Li (UC San Diego), bio
Quantum-accurate Force Fields from Machine Learning of Large Materials Data


Program


Tuesday August 13, 2019

All-day beginners tutorial

More details to follow including virtual machine images to download to your laptop before the workshop.

8:30-12:00 Beginners Tutorial Part I

8:30 Welcome and Tutorial Overview
Axel Kohlmeyer (Temple U)
8:45 A Brief Overview of Molecular Dynamics, Statistical Mechanics, Atomic Potentials
Stan Moore (Sandia)
9:30 Introduction to Using LAMMPS: Input Syntax, Basic Features, Examples, Running in Parallel
Steve Plimpton (Sandia)
10:15 Break
10:30 Self-Study Tutorial with Provided Exercises

12:00 Box lunches

1:00-5:30 Beginners Tutorial Part II, with 3 optional Intermediate Sessions

1:00 Continued Self-Study Tutorial with Provided Exercises or LAMMPS Examples
2:00 Advanced System building using VMD/TopoTools and LAMMPS
Axel Kohlmeyer (Temple U)
3:15 Break
3:30 Compiling LAMMPS from Source
Richard Berger, Axel Kohlmeyer (Temple U)
4:00 OpenKIM Tutorial
Ryan Elliot and Ellad Tadmor (U Minnesota)


Wednesday August 14, 2019

8:30-12:00 General Session of technical talks

Session chair: Aidan Thompson (Sandia)
8:30 Steve Plimpton, (Sandia National Labs)
"Welcome and what's new in LAMMPS"
9:00 (keynote) Vasily Bulatov (Lawrence Livermore National Lab)
Crossing Materials Scales with LAMMPS
9:45 (invited) Alex Stukowski (Darmstadt University of Technology)
OVITO 3.0: A powerful data analysis and visualization solution for LAMMPS users

10:15 Break

10:30 Mitch Wood, Sandia National Labs
Top-Down versus Bottom-Up Multiscale Modeling of Energetic Materials
10:45 Remi Dingreville, Sandia National Labs
Insights into modeling radiation damage using atomistic simulations
11:00 Julien Tranchida, Sandia National Labs
SPIN, a package for coupled spin and lattice simulations in LAMMPS
11:15 Javier Rojas, Universidad de Santiago de Chile
Modulated strength on FeNi nanowires
11:30 Sungkwang Mun, Mississippi State University
Modified Embedded Atom Method with Bond Order Implementation in LAMMPS
11:45 Andrew Rohskopf, MIT
Interatomic Potentials for Phonon Properties

12:00 Box lunches


1:00-5:30 General Session of technical talks

Session chair: Mitch Wood (Sandia)
1:00 (invited) Niels Gronbech-Jensen (UC Davis)
Acquisition of Precise Statistics in Stochastic Langevin Molecular Dynamics
1:30 Robert Skeel, Arizona State University
Fast N-body calculations with periodic boundary conditions
1:45 Andrew Garmon, Clemson University
Parallel Trajectory Splicing
2:00 Yidong Xia, Idaho National Laboratory
Adaptive MPI for LAMMPS
2:15 Stan Moore, Sandia National Labs
LAMMPS KOKKOS Package: The quest for performance portable MD
2:30 Lucas Hale, NIST
Interatomic Potentials Repository and iprPy
2:45 Ellad Tadmor, University of Minnesota
OpenKIM: A Repository of Tested Interatomic Potentials for use with LAMMPS
3:00 Ryan Elliott, University of Minnesota
A How-To Tutorial on Using OpenKIM with LAMMPS

3:15 Break

3:30 Dan Bolintineanu, Sandia National Labs
Granular simulations with LAMMPS: enhanced contact models and applications to powder rheology
3:45 Huilin Ye, University of Connecticut
A highly efficient and portable fluid-structure simulation package implemented in LAMMPS
4:00 Adrian Diaz, University of Florida
CAC simulation with LAMMPS
4:15 Ketan Khare, NIST
Quantitative Integration of Atomistic Simulation and Experiment for Cross-linked Epoxy Network
4:30 Allan Avila, University of California, Santa Barbara
Modeling Hydrogen-Oxygen Combustion via Programmable Potentials
4:45 Jacob Gissinger, University of Colorado
DisARMMD: Distance-Actuated Reaction Mechanisms in Molecular Dynamics
5:00 (invited) Susan Rempe (Sandia National Labs)
Assessing Biomolecular Hydration Mimicry for Ion Permeation through Membrane Channels

6:00 No-host dinner and tram ride to top of Sandia Mountains



Thursday August 15, 2019

8:30-10:30 General Session of technical talks

Session chair: Stan Moore (Sandia)
8:30 (invited) Ray Shan (Materials Design Inc.)
High Value from High Throughput: Harness the Power of LAMMPS with MedeA
9:00 Christoph Kloss, DCS Computing
Marketplace - towards an online gateway to materials modelling
9:15 Kosuke Ohata, JSOL Corporation
Integrated simulation system for soft materials, J-OCTA
9:30 Andrew Jewett, The Scripps Research Institute
General Agent Based Modeling in LAMMPS
9:45 Godehard Sutmann, Juelich Supercomputing Centre, Forschungszentrum Juelich
A Load Balancing Library for Particle Simulation Codes
10:00 (invited) Xiang-Guo Li (UC San Diego)
Quantum-accurate Force Fields from Machine Learning of Large Materials Data

10:30-12:00 Poster Session

Session chair: Julien Tranchida (Sandia)

10:30 one-minute poster advertisements

10:45 Poster Session in lobby

12:00 Box lunches


1:00-5:30 Breakout Sessions (two parallel tracks)

Session chair: Aidan Thompson (Sandia)

10:30 one-minute poster advertisements

1:00-1:15: one-minute breakout advertisements

Track A

1:15-2:15 Pre- and post-processing tools & visualization (tutorial) Chaired by Mitch Wood (Sandia)

Alex Stukowski (Darmstadt University of Technology)
Andrew Jewett (The Scripps Research Institute)

2:15-3:15 Adding features to LAMMPS (code structure, git, Github, best practices) (tutorial) Chaired by Richard Berger (Temple U), Axel Kohlmeyer (Temple U)

3:15 Break

3:30-4:30 Machine-learned interatomic potentials (contributed)

3:30 Kipton Barros, Los Alamos National Lab
Building better datasets: active learning and transfer learning
3:45 Chun-Wei Pao, Research Center for Applied Sciences, Academia Sinica, Taiwan
Neural Network Potential of Complex Perovskite Materials and Their Implementation to LAMMPS
4:00 James Hickman, NIST
Development of physically informed neural network (PINN) interatomic potentials
4:15 Mary Alice Cusentino, Sandia National Labs
Machine Learned Interatomic Potentials for Modeling Plasma Material Interactions

4:30-5:30 Solid-state and soft materials (contributed)

4:30 Tuan Ho, Sandia National Labs
Molecular Simulation of the Multicomponent Interaction in Shale Nanopores
4:45 Rafael Gonzalez, Center for Applied Nanotechnology, Universidad Mayor
Molecular simulations of carbon allotropes in processes with creation and destruction of chemical bonds
5:00 Omar Almahmoud, University of North Texas
Water vapor diffusion in polyurethane silica nano-composite
5:15 Samuel Baltazar, Universidad de Santiago de Chile
Nanostructurated systems for water remediation process

Track B

1:15-2:15 VOTCA and LAMMPS for electronic spectroscopy and transport: Part I (tutorial)

2:15-3:15 VOTCA and LAMMPS for electronic spectroscopy and transport: Part II (tutorial)

3:15 Break

3:30-4:30 Coarse grained systems (atomistic, meso, continuum) (contributed)

3:30 Ying Li, University of Connecticut
Machine learning force field for polymer modeling
3:45 Sandipan Chattaraj, Indian Institute of Technology Kanpur
Coarse-grained molecular dynamics simulations on PEEK and PEKK
4:00 David Rosenberger, Los Alamos National Laboratory
Coarse grained molecular dynamics simulations in the isothermal,isobaric ensemble
4:15 Ishan Srivastava, Sandia National Labs
Discrete Element Simulations of Li-ion Electrodes using Brownian and Granular Dynamics

4:30-5:30 Simulation setup via EMC (tutorial) Chaired by Pieter in 't Veld (BASF)

6:00 No-host dinner



Associated Software Projects

These are products from sponsors or tools discussed during breakouts and tutorials:


Social activities

Activities will include group dinners Tuesday and Wednesday evening (followed by a tram ride to the top of Sandia crest). For those who stay through Thursday evening we'll also plan an activity or two (hike, museum visit, dinner, etc).