The fourth LAMMPS workshop and symposium for users and developers was held in Albuquerque, NM on August 5-7, 2015, at the UNM Continuing Education Building, (1634 University Blvd. NE, map).
We thank the DOE/NNSA ASC program for financial support in hosting the workshop and industrial partners Materials Design and Scienomics for graciously providing lunches, snacks, and drinks for the attendees.
PDFs for most of the talks, posters, and tutorial presentations can be viewed or downloaded via the links below.
Video of most of the main sessions talks are available on Moodle, and can be accessed as follows:
A list of workshop attendees can be found here: attendees
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The workshop program included a keynote speaker and 6 invited talks:
There were also display booths from these industrial partners:
8:30 AM - 12 PM Beginners' Tutorial (chaired by Matt Lane)
An introduction to LAMMPS designed to get attendees running and using LAMMPS quickly.
Overview: This tutorial is an introduction to LAMMPS designed to get attendees up and using LAMMPS quickly. Beginning with downloading and building, these tutorials will highlight major features of the code with an emphasis on examples and demos. Bring your laptop computer with LAMMPS already installed if at all possible. Also have other relevant software already installed if you wish to use it: MPI (MPICH or OpenMPI), VMD or AtomEye or Ovito, Pizza.py, a movie making software (e.g. QuickTime or ImageMagick). If you have a Windows laptop, Cygwin will be useful. There will be opportunities for discussion, hands-on work, and questions.
8:30 Welcome and agenda: Matt Lane, Sandia (PDF)
8:35 General LAMMPS overview: Aidan Thompson, Sandia (PDF)
8:50 Download, build, and run LAMMPS: Matt Lane, Sandia (PDF) (PDF)
9:10 Basic output post-processing: Aidan Thompson, Sandia (PDF)
9:25 Visualization of results: Matt Lane, Sandia (PDF)
9:50 LAMMPS input scripts, syntax and rules: Steve Plimpton, Sandia (PDF)
10:15 LAMMPS capabilities - force fields, ensembles, electrostatics, fixes and computes, load-balancing, on-the-fly viz, GPU acceleration: Steve Plimpton, Sandia
10:45 Hands-on activity - run the simple examples that come with LAMMPS: Steve Plimpton, Sandia
11:10 Case study 1 - Interatomic potentials and KIM: Ryan Elliott, Univ of Minnesota (PDF)
11:40 Case study 2 - Monitoring chemical reactions using on-the-fly molecular species analysis: Ray Shan, Sandia (PDF)
12 PM - 1 PM Boxed lunches in lobby
Official start of workshop
1 PM - 5 PM General session of technical talks (chaired by Aidan Thompson)
5 PM - 7 PM No-host dinner at El Pinto, details TBA
8:30 AM - 12 PM General session of technical talks (chaired by Matt Lane)
12 PM - 1 PM Boxed lunches (lobby)
1:00-3:00 PM - Breakout Session A
Option A1 (Room B): Advanced Interatomic Potentials (ReaxFF, COMB, eFF, etc.), chaired by Ray Shan
4 talks plus a general discussion - time schedule TBA
Option A2 (Room D): Initial Structure Generation (EMC Monte Carlo Builder), presented by Pieter in 't Veld
This is a hands-on tutorial for building complex initial structures using EMC. Participants should download and install EMC (https://montecarlo.sourceforge.net/) and LAMMPS on their machine beforehand, in order to maximize time devoted to working with EMC.
- Introduction - Installation (see comment above) - Treatment of provided examples - Treatment of user-supplied examples
Option A3 (Room C): Developers / Hackers, chaired by Stan Moore and Axel Kohlmeyer
Short(!) Overview on LAMMPS Development, by Steve Plimpton (PDF) - Where to find info on how to extend/modify LAMMPS for your needs - How to adapt LAMMPS for your research: (New styles, Library interface, Python embedding) - How to contribute your features to main LAMMPS distro Status of LAMMPS Regression Testing, by Stan Moore Moderated discussion on the following topics (in this order): - New physics features - New input/output, pre-/post-processing features - Improved efficiency and accuracy - LAMMPS build system - LAMMPS documentation, training, & outreach - Project management and software engineering - Licencing, contracting, interfacing LAMMPS with commercial tools
3:15-5:15 PM - Breakout Session B
Option B1 (Room C): Coarse-grained, Mesoscopic, Granular, Continuum Systems, chaired by Jeremy Lechman
3 talks plus a general discussion - time schedule TBA
Option B2 (Room C): The KIM and OpenKIM system, presented by Ryan Elliott and Ellad Tadmor
0:30 Presentation: The KIM and OpenKIM system: Review and in-depth 0:45 Discussion: "Wish list for KIM and OpenKIM" This discussion will focus on the improvements or new features that the Molecular Modeling community would like to see in KIM and OpenKIM. 0:45 Discussion: "How can I, personally, best contribute to KIM and OpenKIM?" This discussion will focus on making connections between specific development needs of KIM and OpenKIM and specific members of the audience (or broader community) who are interested in contributing to the KIM and OpenKIM system.
5:30 PM - 7:30 PM no-host dinner at Sandiago's Mexican Grill with optional tram-ride to Sandia Crest (about $20), details TBA
8:30 AM - 10:30 AM General session of technical talks (chaired by Ray Shan)
10:15 AM 1 minute poster advertisements
10:30 AM - 11:30 AM Poster session (lobby)
12 noon - 12:30 PM Open discussion, Feedback, Group picture - led by Aidan Thompson
12:30 PM - 1:30 PM Boxed lunches (lobby)
1:30 PM onward Recreational events - 3 choices, see below
Hiking the Tree Spring Trail in the Sandia Mountains:
For those who enjoy wilderness hiking, we will be hiking the Tree Spring Trail, which is on the cooler, shadier east side of the Sandia Mountains, 30-40 minutes from Albuquerque by car. From the trailhead, the trail climbs approximately 1000 feet in 2 miles to the main ridgeline. After exploring and admiring the views from the ridge, we'll return via the reverse route. For people in reasonable physical condition, this hike is 'moderate' in difficulty. The trail starts at 8500 feet above sea level, and anyone not accustomed to this altitude will notice the lack of oxygen. The total hike distance (there and back) is approximately 4 miles. We don't know exactly how long the hike will last, but a rough guess is three to four hours, including the drive.
Near the top; post-hike meal with survivors (click for larger images)
Visit to National Museum of Nuclear Science & History
Go-karting at Albuquerque Indoor Karting:
http://www.abqkarting.com Cost = $15/person