On-the-fly clustering for exascale molecular dynamics simulations.

We have developed a comprehensive ecosystem for our simulation code software tailored for high-performance computing facilities. This ecosystem consists of three primary components.

First, we utilize industry-standard low-level libraries, including MPI, OpenMP, C++, YAML for user inputs, and CUDA and HIP for GPU acceleration. These libraries form the foundational layer of our software.

Building on this foundation, we have created three proprietary software layers. The first is Onika Brick, which serves as the interface with the hardware and supports a component-based programming model. The second is exaNBody, which focuses on N-body parallel algorithms. Finally, our three simulation code applications are built on top of these layers.

The accompanying slide illustrates two of our simulation codes. At the top, there is an example of a block of matter subjected to shock from a piston, resulting in rapid movement and the ejection of micro jets of matter through molecular dynamics. The bottom section depicts a rotating drum containing millions of small grains of material. As the drum rotates, the grains mix and move dynamically. Now, let us focus on the molecular dynamics aspect of our work.