Feb 2010 LAMMPS Workshop

The first LAMMPS workshop for users and developers was held in Albuquerque, NM on 24-26 Feb 2010. Since this was our first official workshop, we made it invitation-only with participants limited to about 50 folks. PDF files for most of the talks can be downloaded through the click-able links below.

Wednesday, Feb 24, 2010: Pre-workshop (Birds-of-a-feather meetings, hands-on tutorials, demos, interactive sessions, (bring your own computer))

1:20 p.m. LAMMPS for beginners: how to download, build, make, and run a few examples and benchmark problems that come w/ LAMMPS. Also, how to get help with LAMMPS: documentation, e-mail list, wiki page, workshop, etc. - Paul Crozier (Sandia)

1:40 p.m. Building LAMMPS data files with 3rd party software, part I - Jeff Greathouse (Sandia)

2:00 p.m. Building LAMMPS data files with 3rd party software, part II - Axel Kohlmeyer (Temple U.)

2:20 p.m. Teaching with LAMMPS discussion about using LAMMPS in the classroom to teach computational science (physics or chemistry) and particle-based modeling - Matt Lane (Sandia)

2:40 p.m. LAMMPS on GPUs: how to harness GPUs to accelerate MD simulations - Mike Brown (Sandia)

3:00 p.m. (20 minute break)

3:20 p.m. "Interactive MD: LAMMPS in 'video game mode' via VMD coupling" - Axel Kohlmeyer (Temple U.)

3:40 p.m. LAMMPS on 'Stella' (9GPUs) demo - Greg Scantlen (Creative Consultants)

4:00 p.m. How to modify LAMMPS to meet your own needs - Steve Plimpton (Sandia)

4:20 p.m. LAMMPS hackers (developers) discussion: upcoming features, future trends, software engineering, code maintenance strategies, multi-core, threading, visualization, integrating with 3rd party tools, better scaling for long-range electrostatics, etc. - Steve Plimpton (Sandia) and Axel Kohlmeyer (Temple U.)

Thursday, Feb 25, 2010: New LAMMPS features briefs (10 min talks + 5 min discussion)

9 a.m. "Granular and colloidal simulations" - Jeremy Lechman (Sandia)

9:15 a.m. GPU modules for LAMMPS - Mike Brown (Sandia)

9:30 a.m. Parallel replica dynamics - Aidan Thompson (Sandia)

9:45 a.m. Atoms-to-continuum - Jonathan Zimmerman (Sandia)

10:00 a.m. (15 minute break)

10:15 a.m. Two-temperature model (TTM) molecular dynamics - Jeff Greathouse (Sandia)

10:30 a.m. "Coarse-grained dynamics" - Axel Kohlmeyer (Temple U.)

10:45 a.m. Peridynamics - Mike Parks (Sandia)

11:00 a.m. Melting point calculations - Sai Jayaraman (Sandia)

11:15 a.m. ReaxFF - Aidan Thompson (Sandia)

1 - 5:30 p.m. LAMMPS user's vignettes (10 min talks + 5 min discussion)

1 p.m. "Use of a CG model to aid in drug design" - Axel Kohlmeyer (Temple U.)

1:15 p.m. "Thermal conductivity of a silicon nanowire in an LJ fluid" - Ed Webb (Sandia)

1:30 p.m. "Multi-scale Shock Technique (MSST): Application to Energetic Materials" - Christine Wu (LLNL)

1:45 p.m. Integrating Monte Carlo for simulation of reversible chemical bonding - Rob Hoy (Yale)

2:00 p.m. Molecular Studies of the Electric Double Layer - Brian Giera (UC Santa Barbara)

2:15 p.m. "Shock-Induced Plastic Deformation in Oriented RDX Single Crystals: Theory and Experiment" - Mark Cawkwell (LANL)

2:30 p.m. (15 minute break)

2:45 p.m. "Using loops within LAMMPS scripts to do simulations" - Mark Stevens (Sandia)

3:00 p.m. Building a reusable LAMMPS script library - Craig Tenney (Notre Dame)

3:15 p.m. NPT Dynamics, Minimization and Elastic Constants for Triclinic Cells - Aidan Thompson (Sandia)

3:30 p.m. Quantum/classical simulations of Interfacial Reactions and Dynamics using Multiscale Atomistic Methods - Santanu Chaudhuri (Washington State)

3:45 p.m. Modeling nanoparticles in bulk and at surfaces - Matt Lane (Sandia)

4:00 p.m. (15 minute break)

4:15 p.m. Exploring Ionic Compound Crystal Stability Criterion Using LAMMPS: Application to Alkali Halides - Xiaowang Zhou (Sandia)

4:30 p.m. pEFF: Large-scale Excited Electron Mechanics/Dynamics over LAMMPS - Andres Jaramillo-Botero (Cal Tech)

4:45 p.m. Modeling grain boundary structure and mechanical properties using LAMMPS with EAM potentials - Doug Spearot (Arkansas)

5:00 p.m. Granular Simulations in LAMMPS: New Key Features and Perspectives - Christoph Kloss (Johannes Kepler University Linz) and Christoph Goniva (Johannes Kepler University Linz), presented by Steve Plimpton (Sandia)

Friday, Feb 26, 2010: LAMMPS user's case studies (20 min talks + 10 min discussion)

8:15 a.m. Validation of thermal conductivity and viscosity calculations - Dave Rigby (Materials Design), Paul Saxe (Materials Design)

8:45 a.m. Using LAMMPS for reverse-NEMD simulations - Craig Tenney (Notre Dame)

9:15 a.m. Dynamics of Entangled Polymer Melts: Recent Results using LAMMPS - Gary Grest (Sandia)

9:45 a.m. (15 minute break)

10:00 a.m. Review of MD on GPUs - Duncan Poole (Nvidia)

10:30 a.m. "GPU-enabled biomolecular simulations with LAMMPS" - Scott Hampton (ORNL), Pratul Agarwal (ORNL)

11 a.m. Future plans for LAMMPS, results of hackers discussion on Wednesday, feature requests - Steve Plimpton (Sandia)

11:30 a.m. Wrap-up, comments on workshop, plans for follow-on - Paul Crozier (Sandia)