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Molecular Dynamics (MD) simulations play a central role in physics-driven drug discovery. MD applications often use the Particle Mesh Ewald (PME) algorithm to accelerate electrostatic force computations, but efficient parallelization has…
One of application that needs high performance computing resources is molecular d ynamic. There is some software available that perform molecular dynamic, one of these is a well known GROMACS. Our previous experiment simulating molecular…
Systolic architectures are widely embraced by neural network accelerators for their superior performance in highly parallelized computation. The DSP48E2s serve as dedicated arithmetic blocks in Xilinx Ultrascale series FPGAs and constitute…
The A64FX CPU powers the current number one supercomputer on the Top500 list. Although it is a traditional cache-based multicore processor, its peak performance and memory bandwidth rival accelerator devices. Generating efficient code for…
This paper demonstrates the scalability of open-source GPU-accelerated nonlinear programming (NLP) frameworks -- ExaModels.jl and MadNLP.jl -- for solving multi-period alternating current (AC) optimal power flow (OPF) problems on GPUs with…
This work concerns the numerical simulation of the Vlasov-Poisson set of equations using semi- Lagrangian methods on Graphical Processing Units (GPU). To accomplish this goal, modifications to traditional methods had to be implemented.…
The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…
Accelerated computing is widely used in high-performance computing. Therefore, it is crucial to experiment and discover how to better utilize GPUGPUs latest generations on relevant applications. In this paper, we present results and share…
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…
We present an implementation of phaseless Auxiliary-Field Quantum Monte Carlo (ph-AFQMC) utilizing graphical processing units (GPUs). The AFQMC method is recast in terms of matrix operations which are spread across thousands of processing…
Physics-informed neural networks (PINNs) have plateaued at errors of $10^{-3}$-$10^{-4}$ for fourth-order partial differential equations, creating a perceived precision ceiling that limits their adoption in engineering applications. We…
Current integration, architectural design and manufacturing technologies are not suited for the computing density and power efficiency requested by Exascale computing. New approaches in hardware architecture are thus needed to overcome the…
Floating-point square-root computation is a power- and delay-critical operation in edge-AI, signal-processing, and embedded systems. Conventional implementations typically rely on multipliers or iterative pipelines, resulting in increased…
We accelerated an {\it ab-initio} QMC electronic structure calculation by using GPGPU. The bottleneck of the calculation for extended solid systems is replaced by CUDA-GPGPU subroutine kernels which build up spline basis set expansions of…
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,…
This paper presents the concepts behind the BrainScales (BSS) accelerated analog neuromorphic computing architecture. It describes the second-generation BrainScales-2 (BSS-2) version and its most recent in-silico realization, the HICANN-X…
Probabilistic computing using probabilistic bits (p-bits) presents an efficient alternative to traditional CMOS logic for complex problem-solving, including simulated annealing and machine learning. Realizing p-bits with emerging devices…
Path integral Monte Carlo (PIMC) and path integral molecular dynamics (PIMD) provide the golden standard for the ab initio simulations of identical particles. In this work, we achieved significant GPU acceleration based on PIMD, which is…
The vision of super computer at every desk can be realized by powerful and highly parallel CPUs or GPUs or APUs. Graphics processors once specialized for the graphics applications only, are now used for the highly computational intensive…
In computational science and data analytics, many workloads involve irregular and sparse computations that are inherently difficult to optimize for modern hardware. A key kernel is Sparse General Matrix-Matrix Multiplication (SpGEMM), which…