About

The first HPC LAMMPS Master Class will take place this summer as an in person event in the Institute for Computational Molecular Science (ICMS) at Temple University in Philadelphia between June 3rd, 2024 and June 8th, 2024.

The main goal of the HPC LAMMPS Master Class is to assist programmers to improve, modernize, and accelerate their code. This will primarily focus on code intended for inclusion into the LAMMPS source code distribution. During the HPC LAMMPS Master Class event, experts in High-Performance computing and the LAMMPS molecular dynamics software will lecture about how to achieve good performance on modern HPC architectures using the LAMMPS Molecular Dynamics software as an example.

Participants are given ample time to consult with the experts on how to improve their own projects, and - if desired - how to integrate them into LAMMPS distribution. Projects can include new features, porting existing features to KOKKOS, porting code written for older LAMMPS versions to the current code, to work on improving and refactoring the LAMMPS code base, or add to the LAMMPS test library.

Lecturers for the HPC LAMMPS Master Class are the three most prolific contributors to the LAMMPS source code package and an HPC expert from the Oak Ridge leadership computing facility:

• Steve Plimpton, Adjunct faculty at Temple University and former staff at Sandia National Labs. Steve is the principal architect of LAMMPS since its inception. He will lecture about high-level parallel communication patterns in LAMMPS.

• Stan Moore, Staff at Sandia National Labs. Stan has contributed to multiple packages in LAMMPS and is currently the maintainer and primary programmer of the KOKKOS package in LAMMPS which uses the Kokkos library as an abstraction for writing modern C++ applications in a hardware agnostic way and thus support GPU acceleration for multiple GPU platforms and thread level parallelization. Stan will lecture on porting LAMMPS code to the KOKKOS package.

• Axel Kohlmeyer, Research faculty at Temple University. Axel is the author of several packages and styles in LAMMPS (most notably the OPENMP package), co-author of the unit testing infrastructure, experienced in detecting and fixing bugs or refactoring code, and the primary contact for integrating new code into LAMMPS via GitHub. Axel will lecture about ongoing refactoring efforts for internal APIs and interfaces, porting code written for older LAMMPS versions, and the integrated tests for validating LAMMPS and detecting undesired side effects.

• Fernando Posada, HPC Engineer in the Systems Acceptance and User Environment Group at the Oak Ridge National Laboratory. Fernando is an expert in deploying and operating HPC facilities and has been involved in acceptance testing of LAMMPS for the newest HPC resource hosted at ORNL.

If you have any questions about the HPC LAMMPS Master Class, please contact the local organizer axel.kohlmeyer@temple.edu