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A range of computational biology software (GROMACS, AMBER, NAMD, LAMMPS, OpenMM, Psi4 and RELION) was benchmarked on a representative selection of HPC hardware, including AMD EPYC 7742 CPU nodes, NVIDIA V100 and AMD MI250X GPU nodes, and an…

In this paper we present Arrow, a configurable hardware accelerator architecture that implements a subset of the RISC-V v0.9 vector ISA extension aimed at edge machine learning inference. Our experimental results show that an Arrow…

Graphics Processing Units (GPUs) have become a de facto solution for accelerating high-performance computing (HPC) applications. Understanding their memory error behavior is an essential step toward achieving efficient and reliable HPC…

ML and HPC applications increasingly combine dense and sparse memory access computations to maximize storage efficiency. However, existing CPUs and GPUs struggle to flexibly handle these heterogeneous workloads with consistently high…

The upcoming exascale era will push the changes in computing architecture from classical CPU-based systems in hybrid GPU-heavy systems with much higher levels of complexity. While such clusters are expected to improve the performance of…

Multi-GPU nodes are increasingly common in the rapidly evolving landscape of exascale supercomputers. On these systems, GPUs on the same node are connected through dedicated networks, with bandwidths up to a few terabits per second.…

Efficient implementations of the classical molecular dynamics (MD) method for Lennard-Jones particle systems are considered. Not only general algorithms but also techniques that are efficient for some specific CPU architectures are also…

As users and developers, we are witnessing the opening of a new computing scenario: the introduction of hybrid processors into a single die, such as an accelerated processing unit (APU) processor, and the plug-and-play of additional…

We present hipBone, an open source performance-portable proxy application for the Nek5000 (and NekRS) CFD applications. HipBone is a fully GPU-accelerated C++ implementation of the original NekBone CPU proxy application with several novel…

Real-time remote sensing applications like search and rescue missions, military target detection, environmental monitoring, hazard prevention and other time-critical applications require onboard real time processing capabilities or…

We explored the possible benefits of integrating quantum simulators in a "hybrid" quantum machine learning (QML) workflow that uses both classical and quantum computations in a high-performance computing (HPC) environment. Here, we used two…

The emergence of a new, open, and free instruction set architecture, RISC-V, has heralded a new era in microprocessor architectures. Starting with low-power, low-performance prototypes, the RISC-V community has a good chance of moving…

Discrete GPUs are a cornerstone of HPC and data center systems, requiring management of separate CPU and GPU memory spaces. Unified Virtual Memory (UVM) has been proposed to ease the burden of memory management; however, at a high cost in…

While the HPC community is working towards the development of the first Exaflop computer (expected around 2020), after reaching the Petaflop milestone in 2008 still only few HPC applications are able to fully exploit the capabilities of…

Deep Neural Networks (DNNs) have been widely deployed for many Machine Learning applications. Recently, CapsuleNets have overtaken traditional DNNs, because of their improved generalization ability due to the multi-dimensional capsules, in…

We have repurposed Google Tensor Processing Units (TPUs), application-specific chips developed for machine learning, into large-scale dense linear algebra supercomputers. The TPUs' fast inter-core interconnects (ICI)s, physically…

Neuroimaging open-data initiatives have led to increased availability of large scientific datasets. While these datasets are shifting the processing bottleneck from compute-intensive to data-intensive, current standardized analysis tools…

This living paper reviews the present High Performance Computing (HPC) capabilities of the Tinker-HP molecular modeling package. We focus here on the reference, double precision, massively parallel molecular dynamics engine present in…

The rising usage of AI and ML-based processing across application domains has exacerbated the need for low-cost ML implementation, specifically for resource-constrained embedded systems. To this end, approximate computing, an approach that…

The emergence of large-scale, sparse, multimodal, and agentic AI models has coincided with a shift in hardware toward supernode architectures that integrate hundreds to thousands of accelerators with ultra-low-latency interconnects and…