LAMMPS website

LAMMPS Developer Meeting 2024

Date: Wednesday, September 11, 2024

Time: 8:30 am - 5:00 pm

Location: State Bar Center of New Mexico, 5121 Masthead St. NE, Albuquerque, NM.

This event will consist of a set of talks by core LAMMPS developers in the morning, followed by group and one-on-one discussions in the afternoon. It will be primarily in-person, but with limited support for virtual participation. The intended audience is experienced LAMMPS developers, experienced LAMMPS users, and other LAMMPS stakeholders. In addition, we welcome suggestions for targeted discussions on specific issues. If you wish to participate, please contact:

Aidan Thompson, athomps at sandia.gov.

The detailed timetable is below.

Timetable

TimeTitleSpeaker/LocationSlides
8:30IntroductionAidan Thompson
8:45Parallel Communication PatternsSteve Plimpton
9:45LAMMPS Refactoring, Porting, and TestingAxel KohlmeyerPDF
10:45Introduction to KOKKOSStan Moore
11:45LunchHello Deli
1:00Building LAMMPS using SpackRichard Berger
2:00Reconsider support for outdated features:
- Not fully maintained packages: ATC, AWPMD, DPD-REACT, MGPT, POEMS
- Deprecate GNU make build system and focus future efforts on CMake
- Upgrade compiler requirements from (C++11, CMake 3.16) to (C++14, CMake 3.20)
4:00Reviewing Pull Requests Axel Kohlmeyer
5:00Adjourn
5:30DinnerEl Pinto

Selected notes from the discussions:

GNU make build system

  1. The most difficulty supporting GNU make comes from some but not all packages in $LAMMPS/lib.
  2. Problematic: lib/gpu ; Not problematic: lib/voronoi
  3. Another important downside of GNU make is that it restricts what we can do under CMake
  4. In general, support for GNU make will be continued, but support for GNU make is no longer mandatory. New contributions may support CMake only
  5. Axel will identify those packages that are difficult to build with GNU make
  6. We will consider deprecating GNU make support for these packages in the future, for now warnings will be added during package install
  7. Steve will take on responsibility for maintaining certain aspects of GNU make (.gitignore, Depend.sh, Purge.list)

Deprecate not fully maintained packages:

  1. ATC, AWPMD, POEMS will be deprecated, and moved to lammps-plugins (if possible with reasonable effort)
  2. DPD-REACT, Steve will contact ARL authors
  3. MGPT, Stan will contact LLNL authors

Upgrade compiler requirements: