The second LAMMPS workshop and symposium for users and developers was held in Albuquerque, NM on August 9-11, 2011. Slides for most of the talks can be downloaded through the click-able links below. A list of attendees can be found here: attendees.
6:00 p.m. no-host dinner @ Sandiagos and tram ride (both at 40 Tramway Rd NE) event led by Matt Lane
| 8:30 | Enhanced sampling methods for biomolecular systems and self assembly Michael Crowley, NREL |
| 9:00 | Using LAMMPS to map potential energy surfaces for forcefield development, Craig Tenney, Sandia National Labs |
| 9:15 | Effects of surface charge density and distribution on the nanochannel electro-osmotic flow, Bohumir Jelinek, Mississippi State University |
| 9:30 | 15 minute break |
| 9:45 | Interatomic potentials in LAMMPS, Aidan Thompson, Sandia National Laboratories |
| 10:00 | Shock Simulations on Embedded-Atom-Method Copper with GPU acceleration Steven Valone, LANL |
| 10:15 | Studies of the Molecular Weight Dependence of the Glass Transition Temperature of Oligomers Obtained using Molecular Dynamics Simulations, David Rigby, Materials Design, Inc. |
| 10:30 | GPU accelerated life and material science applications directions, Mark Berger, Nvidia, Inc. |
| 10:45 | 15 minute break |
| 11:00 | GPU Acceleration in LAMMPS, W. Michael Brown, ORNL |
| 11:30 | Evaporation-induced nanoparticle self-assembly Shengfeng Cheng, Sandia National Labs |
| 11:45 | Computing the Melting Points for Ionic Liquids Using Molecular Dynamics Simulations Yong Zhang, University of Notre Dame |
12 – 1 p.m. catered lunch (lobby/auditorium), courtesy of Sandia National Laboratories, organized by Rachel Leyba
A two part introduction to LAMMPS designed to get attendees up and running with LAMMPS quickly. Beginning with downloading and building, these tutorials will highlight major components of the code with an emphasis on examples and demos. Bring your computer, there will be opportunities for discussion, hands-on work, and questions at the end of each tutorial.
| 1:00 | Introduction to LAMMPS, Paul Crozier, Sandia National Laboratories |
| 1:40 | Overview of LAMMPS scripting, Craig Tenney and Matt Lane, Sandia National Laboratories |
| 2:05 | Real-world LAMMPS scripting Matt Lane and Craig Tenney, Sandia National Laboratories |
| 2:30 | Group discussion |
| 1:00 | Knowledgebase of Interatomic Models Application Program Interface, Valeriu Smirichinski, University of Minnesota |
| 1:30 | Development and application of ReaxFF reactive force field to the study of oxidation on complex Fe-based nanoalloys Yun Kyung Shin, Pennsylvania State University |
| 1:45 | Performance Evaluation of USER-REAXC Package, Hasan Metin Aktulga, Lawrence Berkeley Lab |
| 2:00 | Group discussion |
| 1:00 | How to modify LAMMPS to meet your own needs, Steve Plimpton, Sandia National Laboratories |
| 1:30 | Support for LAMMPS in VMD: Setup, Monitoring, and Analysis Axel Kohlmeyer, Temple University |
| 1:45 | Your requests for new LAMMPS features, capabilities, and improvements (group discussion) |
| 2:00 | Group discussion |
| 1:00 | Coarse graining for soft materials in LAMMPS Jay Oswald, Arizona State University |
| 1:15 | Effect of ion shape on dynamics of ionic liquids Hongjun Liu, University of Notre Dame |
| 1:30 | Entanglements and Mechanical Strength of Polymer Welds, Ting Ge, Johns Hopkins University |
| 1:45 | Group discussion |
A two part introduction to LAMMPS designed to get attendees up and running with LAMMPS quickly. This second session will include a panel discussion. Beginning with downloading and building, these tutorials will highlight major components of the code with an emphasis on examples and demos. Bring your computer, there will be opportunities for discussion, hands-on work, and questions at the end of each tutorial.
| 3:00 | Welcome and panelist introductions (including panelists research area intro) |
| 3:15 | Pre-processing: creating system configurations |
| 3:40 | Post-processing and runtime analysis |
| 4:05 | Visualization methods |
| 4:30 | First steps toward customizing LAMMPS code Matt Lane, Sandia National Laboratories |
| 3:00 | LAMMPS Code and Script Development on a Two Node GPU and ManyCore Cluster and EStella - a GPU and ManyCore Cloud Cluster for LAMMPS System Profiling Greg Scantlen, Creative Consultants LLC |
| 3:30 | Autogenerating GPU-accelerated LAMMPS pair styles, Catherine O'Sullivan, Imperial College |
| 3:45 | Demonstration: Using LAMMPS with GPUs and OpenMP Axel Kohlmeyer, Temple University |
| 4:00 | What is your best trick to run LAMMPS fast? (group discussion) |
| 3:00 | Dislocation-Interface Interactions in Silicon, Lucas Hale, Sandia National Laboratories |
| 3:15 | Atomistic Modeling of Memristive Switching Mechanisms in Transition Metal Oxides Robert Bondi, Sandia National Laboratories |
| 3:30 | Group discussion |
| 3:00 | Coarse Graining in Peridynamics Stewart Silling, Sandia National Laboratories |
| 3:15 | Physical Aspects of Polymer Fibers and Nanocomposites with MD and DPD Simulations and Visual-Analytic Tools, Melissa Pasquinelli, North Carolina State University |
| 3:30 | Overview of the Atomistic-to-Continuum Package in LAMMPS, Jeremy Templeton, Sandia National Laboratories |
| 4:00 | Group discussion |
| P1. | A Coarse-Graining Procedure for Mapping Atomistic Models, Chia-Chun Fu, U.C. Santa Barbara |
| P2. | Atomistic Modeling of Iron and Steel Jørn Skogsrud, Norwegian University of Science and Technology, NTNU |
| P3. | Effect of Irradiation on Crack Propagation in Iron Vijay Subramanian, Oklahoma State University |
| P4. | Use of LAMMPS for the simulation of graphene Sara Kadkhodaei, Brown University |
| P5. | Segregation simulation using LAMMPS Ram Chand, Beijing Institute of Technology, Beijing, China |
| P6. | Implementation of the pressure profile calculation in spherical coordinates, Takenobu Nakamura, National Institute of Advanced Industrial Science and Technology |
| P7. | Molecular dynamic simulation of glass formation in binary Co-W alloy using EAM Ashish Singh, Oklahoma State University |
| P8. | Molecular dynamics simulations of aggregation and structure in an ionomer melt Lisa Hall, Sandia |
| P9. | Overview of discrete element modelling in geomechanics Catherine O'Sullivan, Imperial College |
| P10. | Prediction of Thermal Conductivity of Colloidal Suspension via Molecular Dynamics Simulations Hasan Babaei, Auburn University |
| P11. | Stereoscopic Display of VMD visualized LAMMPS simulations Greg Scantlen, Creative Consultants LLC |
| P12. | Synchronous parallel kinetic Monte Carlo: Diffusion in Heterogeneous Systems, Enrique Martinez, LANL |
| P13. | Equilibration of polymer melts Gopinath Subramanian, LANL |
| P14. | Toward more accurate simulations of CdTe semiconductor compounds Donald Ward, Sandia National Lab Livermore |
| P15. | The Relationship between Protein Diffusion and Protein Radius in the Lipid Bilayer Allison Dickey, Sandia |
| P16. | User interface of LAMMPS for calculation of actinide compound properties Satoshi Minamoto, CTC |
| P17. | Using simulated annealing coupled with parallel tempering in molecular dynamics simulations to create low-defect silica surfaces, Paul Norman, University of Minnesota |
| P18. | Molecular dynamics simulation of fluid flow in confined systems Anoosheh Niavarani, California Institute of Technology |
| P19. | Parallel replica dynamic simulations of grain boundary motion Shawn Coleman, University of Arkansas |
| P20. | Molecular dynamics study of crack propagation behavior and mechanisms in Nickel Jiaxi Zhang, The Johns Hopkins University |
| P21. | Nanoparticle Diffusion into pores Thiruvillamalai Mahadevan, TMHRI |
| P22. | Combining locally optimized Interpolants with a multilevel QM/MM method for complex reactive simulations, Michael Salazar, Union University |
| P23. | Microsolvation of Metal Ions in Water and Organic Solvents: QM/MM and MD-EXAFS Analyses Srinivas Tulishetti, Indian Institute of Technology Kanpur |
6:30 – 8:30 p.m. no-host dinner @ Tucanos (110 Central SW), organized by Paul Crozier
| 8:30 | Challenges of Simulating Nanoparticles Suspensions, Gary Grest, Sandia National Laboratories |
| 9:00 | Simulation of Entangled Polymers with Dissipative Particle Dynamics, Timothy Sirk, Army Research Laboratory |
| 9:15 | The challenge of simulating the stressing of dense samples of sand, George Marketos, Imperial College, London |
| 9:30 | 15 minute break |
| 9:45 | Large-scale Explicit Electron Molecular Dynamics and Applications to Materials/Phenomena in Extreme Conditions, Andres Jaramillo-Botero, California Institute of Technology |
| 10:00 | Molten salt eutectics from atomistic alchemical simulations, Saivenkataraman Jayaraman, Sandia National Laboratories |
| 10:15 | Granular Media Simulation in LAMMPS: Applications in Robotics, Open Issues and Desired Features Rudranarayan Mukherjee, NASA JPL |
| 10:30 | Role of Interfaces in Spallation of a Multi-Layer Nanocomposite Srinivasan Srivilliputhur, University of North Texas |
| 10:45 | 15 minute break |
| 11:00 | Mesoscopic simulations of molten silicates using the LAMMPS code, and the use of LAMMPS at the UK National Nuclear Laboratory, Mark Bankhead, National Nuclear Laboratory, UK |
| 11:30 | Thermal transport in carbon nanotubes and graphene Ajing Cao, Northwestern University |
| 11:45 | Resolving the Contribution of Deformation Mechanisms in Nanocrystalline Metals Garritt Tucker, Sandia National Laboratories |
| 12:00 | Designing Tough Carbon Nanotube Fibers, Charles Cornwell, USACE |
| 12:15 | Workshop wrap-up, feedback, and follow-up, Paul Crozier, Sandia National Laboratories |