Related papers: Direct N-Body problem optimisation using the AVX-5…
The non-orthogonal local submatrix method applied to electronic-structure based molecular dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32 mixed floating-point arithmetic when using 4,400 NVIDIA A100 GPUs of the Perlmutter…
This paper introduces a parallel directional fast multipole method (FMM) for solving N-body problems with highly oscillatory kernels, with a focus on the Helmholtz kernel in three dimensions. This class of oscillatory kernels requires a…
This technical report provides an in-depth evaluation of both established and state-of-the-art methods for simulating constrained rigid multi-body systems with hard-contact dynamics, using formulations of Nonlinear Complementarity Problems…
In N-body simulations of collisionless stellar systems, the forces are softened to reduce the shot noise. Softening modifies gravity at r=|x-y| smaller than softening length epsilon and the softened forces are increasingly biased for ever…
We developed a new direct-tree hybrid N-body algorithm for fully self-consistent N-body simulations of star clusters in their parent galaxies. In such simulations, star clusters need high accuracy, while galaxies need a fast scheme because…
We present a scalable solution method based on an alternating direction method of multipliers and graphics processing units (GPUs) for rapidly computing and tracking a solution of alternating current optimal power flow (ACOPF) problem. Such…
Efficient implementations of the classical molecular dynamics (MD) method for Lennard-Jones particle systems are considered. Not only general algorithms but also techniques that are efficient for some specific CPU architectures are also…
In situ lossy compression allowing user-controlled data loss can significantly reduce the I/O burden. For large-scale N-body simulations where only one snapshot can be compressed at a time, the lossy compression ratio is very limited…
An efficient direct solver for volume integral equations with O(N) complexity for a broad range of problems is presented. The solver relies on hierarchical compression of the discretized integral operator, and exploits that off-diagonal…
$N$-body simulations are computationally expensive, so machine-learning (ML)-based emulation techniques have emerged as a way to increase their speed. Although fast, surrogate models have limited trustworthiness due to potentially…
We present a family of policies that, integrated within a runtime task scheduler (Nanox), pursue the goal of improving the energy efficiency of task-parallel executions with no intervention from the programmer. The proposed policies tackle…
Simulators are a primary tool in computer architecture research but are extremely computationally intensive. Simulating modern architectures with increased core counts and recent workloads can be challenging, even on modern hardware. This…
To accelerate the solution of large eigenvalue problems arising from many-body calculations in nuclear physics on distributed-memory parallel systems equipped with general-purpose Graphic Processing Units (GPUs), we modified a previously…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
A fast $N$-body code has been developed for simulating a stellar disk embedded in a live dark matter halo. In generating its Poisson solver, a self-consistent field (SCF) code which inherently possesses perfect scalability is incorporated…
We present an efficient implementation for running three-dimensional numerical simulations of fluid-structure interaction problems on single GPUs, based on Nvidia CUDA through Numba and Python. The incompressible flow around moving bodies…
Coulomb interaction, following an inverse-square force-law, quantifies the amount of force between two stationary and electrically charged particles. The long-range nature of Coulomb interactions poses a major challenge to molecular…
Specialized hardware like application-specific integrated circuits (ASICs) remains the primary accelerator type for cryptographic kernels based on large integer arithmetic. Prior work has shown that commodity and server-class GPUs can…
We describe an asynchronous parallel stochastic coordinate descent algorithm for minimizing smooth unconstrained or separably constrained functions. The method achieves a linear convergence rate on functions that satisfy an essential strong…
Color centers in diamond provide a possible hardware for quantum computation, where the most basic quantum information processing unit are nitrogen-vacancy (NV) centers, each in contact with adjacent carbon nuclear spins. With specifically…