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Today's world of scientific software for High Energy Physics (HEP) is powered by x86 code, while the future will be much more reliant on accelerators like GPUs and FPGAs. The portable parallelization strategies (PPS) project of the High…
On the way to Exascale, programmers face the increasing challenge of having to support multiple hardware architectures from the same code base. At the same time, portability of code and performance are increasingly difficult to achieve as…
We describe a highly optimized implementation of MPI domain decomposition in a GPU-enabled, general-purpose molecular dynamics code, HOOMD-blue (Anderson and Glotzer, arXiv:1308.5587). Our approach is inspired by a traditional CPU-based…
Light-matter dynamics in topological quantum materials enables ultralow-power, ultrafast devices. A challenge is simulating multiple field and particle equations for light, electrons, and atoms over vast spatiotemporal scales on Exaflop/s…
Molecular dynamics (MD) simulations have transformed our understanding of the nanoscale, driving breakthroughs in materials science, computational chemistry, and several other fields, including biophysics and drug design. Even on exascale…
Large language model (LLM) inference has been a prevalent demand in daily life and industries. The large tensor sizes and computing complexities in LLMs have brought challenges to memory, computing, and databus. This paper proposes a…
The current landscape of scientific research is widely based on modeling and simulation, typically with complexity in the simulation's flow of execution and parameterization properties. Execution flows are not necessarily straightforward…
One of the key requirements for the Lattice QCD Application Development as part of the US Exascale Computing Project is performance portability across multiple architectures. Using the Grid C++ expression template as a starting point, we…
As supercomputers continue to grow in scale and capabilities, it is becoming increasingly difficult to isolate processor and system level causes of performance degradation. Over the last several years, a significant number of performance…
This paper describes a state-of-the-art parallel Lattice QCD Monte Carlo code for staggered fermions, purposely designed to be portable across different computer architectures, including GPUs and commodity CPUs. Portability is achieved…
Machine learning interatomic potentials (MLIPs) enable atomistic simulations with near ab initio accuracy at significantly reduced computational cost, but their broader adoption is often limited by fragmented tooling, limited scalability,…
Recent advances in both theory and methods have created opportunities to simulate biomolecular processes more efficiently using adaptive ensemble simulations. Ensemble-based simulations are used widely to compute a number of individual…
Machine learning potentials (MLPs) have advanced rapidly and show great promise to transform molecular dynamics (MD) simulations. However, most existing software tools are tied to specific MLP architectures, lack integration with standard…
We develop an algorithm suitable for parallel molecular dynamics simulations in $d$ spatial dimensions and describe its implementation in C++. All routines work in arbitrary $d$; the maximum simulated $d$ is limited only by available…
Recent trends and advancement in including more diverse and heterogeneous hardware in High-Performance Computing is challenging software developers in their pursuit for good performance and numerical stability. The well-known maxim…
We detail the performance optimizations made in rocHPL, AMD's open-source implementation of the High-Performance Linpack (HPL) benchmark targeting accelerated node architectures designed for exascale systems such as the Frontier…
The advent of exascale computing invites an assessment of existing best practices for developing application readiness on the world's largest supercomputers. This work details observations from the last four years in preparing scientific…
Many problems of interest in engineering, medicine, and the fundamental sciences rely on high-fidelity flow simulation, making performant computational fluid dynamics solvers a mainstay of the open-source software community. Previous work,…
Large language models (LLMs) exhibit memory-intensive behavior during decoding, making it a key bottleneck in LLM inference. To accelerate decoding execution, hybrid-bonding-based 3D-DRAM has been adopted in LLM accelerators. While this…
This work elaborates on a High performance computing (HPC) architecture based on Simple Linux Utility for Resource Management (SLURM) [1] for deploying heterogeneous Large Language Models (LLMs) into a scalable inference engine. Dynamic…