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We consider Monte Carlo simulations of classical spin models of statistical mechanics using the massively parallel architecture provided by graphics processing units (GPUs). We discuss simulations of models with discrete and continuous…
Elegant is an accelerator physics and particle-beam dynamics code widely used for modeling and design of a variety of high-energy particle accelerators and accelerator-based systems. In this paper we discuss a recently developed version of…
The edge computing paradigm has emerged to handle cloud computing issues such as scalability, security and low response time among others. This new computing trend heavily relies on ubiquitous embedded systems on the edge. Performance and…
In this paper, we present a novel massively parallel algorithm for accelerating the decision tree building procedure on GPUs (Graphics Processing Units), which is a crucial step in Gradient Boosted Decision Tree (GBDT) and random forests…
The conservative Post-Newtonian (PN) Hamiltonian formulation of spinning compact binaries has six integrals of motion including the total energy, the total angular momentum and the constant unit lengths of spins. The manifold correction…
High-performance computing, together with a neural network model trained from data generated with first-principles methods, has greatly boosted applications of \textit{ab initio} molecular dynamics in terms of spatial and temporal scales on…
General Purpose Graphic Processing Unit(GPGPU) is used widely for achieving high performance or high throughput in parallel programming. This capability of GPGPUs is very famous in the new era and mostly used for scientific computing which…
We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing hybrid functional calculations in generalized Kohn-Sham density functional theory. In particular, we develop a batch variant of the…
We introduce a particle-based simulation method for granular material in interactive frame rates. We divide the simulation into two decoupled steps. In the first step, a relatively small number of particles is accurately simulated with a…
In cryo-electron microscopy (EM), molecular structures are determined from large numbers of projection images of individual particles. To harness the full power of this single-molecule information, we use the Bayesian inference of EM…
New challenges in Astronomy and Astrophysics (AA) are urging the need for a large number of exceptionally computationally intensive simulations. "Exascale" (and beyond) computational facilities are mandatory to address the size of…
When designing modern embedded computing systems, most software programmers choose to use multicore processors, possibly in combination with general-purpose graphics processing units (GPGPUs) and/or hardware accelerators. They also often…
Recent years have witnessed a rapid advancement in GPU technology, establishing it as a formidable high-performance parallel computing technology with superior floating-point computational capabilities compared to traditional CPUs. This…
We present a GPU-portable implementation of a real-space density functional theory (DFT) code ``QUMASUN'' and benchmark it on the new Plasma Simulator featuring Intel Xeon 6980P CPUs, and AMD MI300A GPUs. Additional tests were performed on…
We propose an optimization approach for determining both hardware and software parameters for the efficient implementation of a (family of) applications called dense stencil computations on programmable GPGPUs. We first introduce a simple,…
Large-scale molecular dynamics simulations with high accuracy have been increasingly popular for their capability to bridge the gap between atomistic modeling and mesoscale phenomena. Both machine learning potentials and enhanced sampling…
We consider differential Lyapunov and Riccati equations, and generalized versions thereof. Such equations arise in many different areas and are especially important within the field of optimal control. In order to approximate their…
The modern trend in High-Performance Computing (HPC) involves the use of accelerators such as Graphics Processing Units (GPUs) alongside Central Processing Units (CPUs) to speed up numerical operations in various applications. Leading…
Finite element schemes based on discontinuous Galerkin methods possess features amenable to massively parallel computing accelerated with general purpose graphics processing units (GPUs). However, the computational performance of such…
In this paper, we present algorithms and implementations for the end-to-end GPU acceleration of matrix-free low-order-refined preconditioning of high-order finite element problems. The methods described here allow for the construction of…