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In this paper we focus on the integration of high-performance numerical libraries in ab initio codes and the portability of performance and scalability. The target of our work is FLEUR, a software for electronic structure calculations…
This paper develops a numerical procedure to accelerate the convergence of the Favre-averaged Non-Linear Harmonic (FNLH) method. The scheme provides a unified mathematical framework for solving the sparse linear systems formed by the mean…
Intelligence Processing Units (IPU) have proven useful for many AI applications. In this paper, we evaluate them within the emerging field of \emph{AI for simulation}, where traditional numerical simulations are supported by artificial…
The convex hull is a fundamental geometrical structure for many applications where groups of points must be enclosed or represented by a convex polygon. Although efficient sequential convex hull algorithms exist, and are constantly being…
Recent advancements in hardware accelerators such as Tensor Processing Units (TPUs) speed up computation time relative to Central Processing Units (CPUs) not only for machine learning but, as demonstrated here, also for scientific modeling…
Current supercomputers often have a heterogeneous architecture using both CPUs and GPUs. At the same time, numerical simulation tasks frequently involve multiphysics scenarios whose components run on different hardware due to multiple…
With the advent of high-performance computing techniques, the data for analysis has grown significantly. Here, graphic processing unit (GPU) based program kernels are discussed to exploit parallelism in the analysis codes specific to…
In this paper, we introduce a software-defined framework that enables the parallel utilization of all the programmable processing resources available in heterogeneous system-on-chip (SoC) including FPGA-based hardware accelerators and…
Decoupling approach presents a novel solution/alternative to the highly time-consuming fluid-thermal-structural simulation procedures when thermal effects and resultant displacements on machine tools are analyzed. Using high dimensional…
Molecular dynamics (MD) simulation is one of the past decade's most important tools for enabling biology scientists and researchers to explore human health and diseases. However, due to the computation complexity of the MD algorithm, it…
Fully Homomorphic Encryption (FHE) is one of the most promising technologies for privacy protection as it allows an arbitrary number of function computations over encrypted data. However, the computational cost of these FHE systems limits…
We test the performances of two different approaches to the computation of forces for molecular dynamics simulations on Graphics Processing Units. A "vertex-based" approach, where a computing thread is started per particle, is compared to a…
We employ the Partially Saturated Cells Method (PSM) to model the interaction between the fluid flow and solid moving objects as an extension to the conventional lattice Boltzmann method. We introduce an efficient and accurate method for…
Efficient implementations of parallel applications on heterogeneous hybrid architectures require a careful balance between computations and communications with accelerator devices. Even if most of the communication time can be overlapped by…
A computational fluid dynamics (CFD) simulation framework for fluid-flow prediction is developed on the Tensor Processing Unit (TPU) platform. The TPU architecture is featured with accelerated dense matrix multiplication, large high…
Field Programmable Gate Arrays generate algorithmic specific architectures that improve the code's FLOP per watt ratio. Such devices are re-gaining interest due to the rise of new tools that facilitate their programming, such as OmpSs. The…
Deploying large language models (LLMs) for online inference is often constrained by limited GPU memory, particularly due to the growing KV cache during auto-regressive decoding. Hybrid GPU-CPU execution has emerged as a promising solution…
We provide a preliminary study on utilizing GPU (Graphics Processing Unit) to accelerate computation for three simulation optimization tasks with either first-order or second-order algorithms. Compared to the implementation using only CPU…
In the paper we discuss the main features of the software package for numerical simulations of the surface water dynamics. We consider an approximation of the shallow water equations together with the parallel technologies for NVIDIA CUDA…
While FPGAs have been used extensively as hardware accelerators in industrial computation, no theoretical model of computation has been devised for the study of FPGA-based accelerators. In this paper, we present a theoretical model of…