Related papers: A GPU-accelerated Molecular Docking Workflow with …
The introduction of accelerator devices such as graphics processing units (GPUs) has had profound impact on molecular dynamics simulations and has enabled order-of-magnitude performance advances using commodity hardware. To fully reap these…
Quantum Computing (QC) offers significant potential to enhance scientific discovery in fields such as quantum chemistry, optimization, and artificial intelligence. Yet QC faces challenges due to the noisy intermediate-scale quantum era's…
The heterogeneous edge-cloud computing paradigm can provide an optimal solution to deploy scientific workflows compared to cloud computing or other traditional distributed computing environments. Owing to the different sizes of scientific…
Computational Fluid Dynamics (CFD) is the simulation of fluid flow undertaken with the use of computational hardware. The underlying equations are computationally challenging to solve and necessitate high performance computing (HPC) to…
The proliferation of commercial cloud computing providers has generated significant interest in the scientific computing community. Much recent research has attempted to determine the benefits and drawbacks of cloud computing for scientific…
Science reproducibility is a cornerstone feature in scientific workflows. In most cases, this has been implemented as a way to exactly reproduce the computational steps taken to reach the final results. While these steps are often…
GPUs are readily available in cloud computing and personal devices, but their use for data processing acceleration has been slowed down by their limited integration with common programming languages such as Python or Java. Moreover, using…
Workflow management systems allow the users to develop complex applications at a higher level, by orchestrating functional components without handling the implementation details. Although a wide range of workflow engines are developed in…
In drug discovery, molecular docking aims at characterizing the binding of a drug-like molecule to a macromolecule. AutoDock-GPU, a state-of-the-art docking software, estimates the geometrical conformation of a docked ligand-protein complex…
With the increasing number of Machine and Deep Learning applications in High Energy Physics, easy access to dedicated infrastructure represents a requirement for fast and efficient R&D. This work explores different types of cloud services…
We propose a GPU-accelerated distributed optimization algorithm for controlling multi-phase optimal power flow in active distribution systems with dynamically changing topologies. To handle varying network configurations and enable…
Training and deploying deep learning models in real-world applications require processing large amounts of data. This is a challenging task when the amount of data grows to a hundred terabytes, or even, petabyte-scale. We introduce a hybrid…
The rise of AI and the economic dominance of cloud computing have created a new nexus of innovation for high performance computing (HPC), which has a long history of driving scientific discovery. In addition to performance needs, scientific…
Multiphase compressible flows are often characterized by a broad range of space and time scales. Thus entailing large grids and small time steps, simulations of these flows on CPU-based clusters can thus take several wall-clock days.…
This paper assesses and reports the experience of ten teams working to port,validate, and benchmark several High Performance Computing applications on a novel GPU-accelerated Arm testbed system. The testbed consists of eight NVIDIA Arm HPC…
Splotch is a rendering algorithm for exploration and visual discovery in particle-based datasets coming from astronomical observations or numerical simulations. The strengths of the approach are production of high quality imagery and…
Scientific workflows are critical to scientific data analysis and often involve computationally intensive processing of large datasets on compute clusters. As such, their execution tends to be long-running and resource-intensive, resulting…
A computational workflow, also known as workflow, consists of tasks that must be executed in a specific order to attain a specific goal. Often, in fields such as biology, chemistry, physics, and data science, among others, these workflows…
This paper presents the GPU porting through OpenACC directives of the Dutch Atmospheric Large-Eddy Simulation (DALES) application, a high-resolution atmospheric model. The code is written in Fortran~90 and features parallel (distributed)…
Accelerating molecular docking -- the process of predicting how molecules bind to protein targets -- could boost small-molecule drug discovery and revolutionize medicine. Unfortunately, current molecular docking tools are too slow to screen…