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B-spline based orbital representations are widely used in Quantum Monte Carlo (QMC) simulations of solids, historically taking as much as 50% of the total run time. Random accesses to a large four-dimensional array make it challenging to…
Fusion simulations have traditionally required the use of leadership scale High Performance Computing (HPC) resources in order to produce advances in physics. The impressive improvements in compute and memory capacity of many-GPU compute…
Modern deep learning applications urge to push the model inference taking place at the edge devices for multiple reasons such as achieving shorter latency, relieving the burden of the network connecting to the cloud, and protecting user…
The matrix-free gather-batched-GEMM-scatter pattern eliminates global stiffness assembly for three-dimensional SIMP topology optimization, but the conventional three-stage implementation forces avoidable DRAM traffic between stages. We…
Many artificial intelligence (AI) devices have been developed to accelerate the training and inference of neural networks models. The most common ones are the Graphics Processing Unit (GPU) and Tensor Processing Unit (TPU). They are highly…
Many-particle continuous-time quantum walks (CTQWs) represent a resource for several tasks in quantum technology, including quantum search algorithms and universal quantum computation. In order to design and implement CTQWs in a realistic…
Hardware accelerators (such as Nvidia's CUDA GPUs) have tremendous promise for computational science, because they can deliver large gains in performance at relatively low cost. In this work, we focus on the use of Nvidia's Tesla GPU for…
Batched linear solvers play a vital role in computational sciences, especially in the fields of plasma physics and combustion simulations. With the imminent deployment of the Aurora Supercomputer and other upcoming systems equipped with…
As is intrinsic to the fundamental goal of quantum computing, classical simulation of quantum algorithms is notoriously demanding in resource requirements. Nonetheless, simulation is critical to the success of the field and a requirement…
In this paper, we present a computationally efficient trajectory optimizer that can exploit GPUs to jointly compute trajectories of tens of agents in under a second. At the heart of our optimizer is a novel reformulation of the non-convex…
We discuss the hardware design choices made in our 16K-node 0.8 Teraflops supercomputer project, a machine architecture optimized for full QCD calculations. The efficiency of the conjugate gradient algorithm in terms of balance of…
Transposed Convolutions (TCONV) enable the up-scaling mechanism within generative Artificial Intelligence (AI) models. However, the predominant Input-Oriented Mapping (IOM) method for implementing TCONV has complex output mapping,…
Sustaining a large fraction of single GPU performance in parallel computations is considered to be the major problem of GPU-based clusters. In this article, this topic is addressed in the context of a lattice Boltzmann flow solver that is…
We present a GPU implementation of LAMMPS, a widely-used parallel molecular dynamics (MD) software package, and show 5x to 13x single node speedups versus the CPU-only version of LAMMPS. This new CUDA package for LAMMPS also enables…
The push for greater efficiency in AI computation has given rise to an array of accelerator architectures that increasingly challenge the GPU's long-standing dominance. In this work, we provide a quantitative view of this evolving landscape…
We investigate implementation of lattice Quantum Chromodynamics (QCD) code on the Intel AVX-512 architecture. The most time consuming part of the numerical simulations of lattice QCD is a solver of linear equation for a large sparse matrix…
CPU-based inference can be an alternative to off-chip accelerators, and vector architectures are a promising option due to their efficiency. However, the large design space of convolutional algorithms and hardware implementations makes it…
We develop a matrix-free Full Approximation Storage (FAS) multigrid solver based on staggered finite differences and implemented on GPU in MATLAB. To enhance performance, intermediate variables are reused, and an X-shape Multi-Color…
Lattice quantum chromodynamics simulations in nuclear physics have benefited from a tremendous number of algorithmic advances such as multigrid and eigenvector deflation. These improve the time to solution but do not alleviate the intrinsic…
Spherical Harmonic Transforms (SHT) are at the heart of many scientific and practical applications ranging from climate modelling to cosmological observations. In many of these areas new, cutting-edge science goals have been recently…