Purdue University

CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.

DeepSpeed is a deep learning optimization library that makes distributed training easy, efficient, and effective.

GROMACS is a molecular dynamics application designed to simulate Newtonian equations of motion for systems with hundreds to millions of particles. GROMACS is designed to simulate biochemical molecules like proteins, lipids, and nucleic acids that have a lot of complicated bonded interactions.

LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator and is a classical molecular dynamics MD code.

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD uses the popular molecular graphics program VMD for simulation setup and trajectory analysis, but is also file-compatible with AMBER, CHARMM, and X-PLOR.

OpenMM is a high-performance toolkit for molecular simulation. It can be used as an application, a library, or a flexible programming environment. OpenMM includes extensive language bindings for Python, C, C++, and even Fortran. The code is open source and developed on GitHub, licensed under MIT and LGPL.

PyTorch is an optimized tensor library for deep learning using GPUs and CPUs.

HPCG is a HPC benchmark intended to better represent computational and data access patterns that closely match a broad set of scientific workloads. This container implements the HPCG benchmark on top of AMDs ROCm platform.

HPL, or High-Performance Linpack, is a benchmark which solves a uniformly random system of linear equations and reports floating-point execution rate. This container implements the HPL benchmark on top of AMDs ROCm platform.

SPECFEM3D Cartesian simulates acoustic fluid, elastic solid, coupled acoustic/elastic, poroelastic or seismic wave propagation in any type of conforming mesh of hexahedra structured or not. It can, for instance, model seismic waves propagating in sedimentary basins or any other regional geological model following earthquakes. It can also be used for non-destructive testing or for ocean acoustics.

SPECFEM3D Globe simulates global and regional continental-scale seismic wave propagation.

TensorFlow is an end-to-end open source platform for machine learning.