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Massively parallel computer architectures create new opportunities for the performance of long-timescale molecular dynamics (MD) simulations. Here, we introduce the path-accelerated molecular dynamics (PAMD) method that takes advantage of…

Computational Physics · Physics 2021-01-11 Jorge L. Rosa-Raíces , Bin Zhang , Thomas F. Miller

Machine learning models have achieved remarkable success in various real-world applications such as data science, computer vision, and natural language processing. However, model training in machine learning requires large-scale data sets…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-05-02 Xidong Wu , Preston Brazzle , Stephen Cahoon

Speeding up computationally expensive problems, such as numerical simulations of large micromagnetic systems, requires efficient use of parallel computing infrastructures. While parallelism across space is commonly exploited in…

Computational Physics · Physics 2023-10-19 Robert Kraft , Sabri Koraltan , Markus Gattringer , Florian Bruckner , Dieter Suess , Claas Abert

For the purposes of electric circuit simulation, we consider an iterative simulation model based on solving systems of linear equations by Gauss-Jordan elimination (GJE) for individual moments in time. To accelerate the simulation, we…

Distributed, Parallel, and Cluster Computing · Computer Science 2026-04-01 Filip Noveski , Elena Hadzieva

As inverter-based resources (IBRs) penetrate power systems, the dynamics become more complex, exhibiting multiple timescales, including electromagnetic transient (EMT) dynamics of power electronic controllers and electromechanical dynamics…

Systems and Control · Electrical Eng. & Systems 2025-03-17 Kaiyang Huang , Min Xiong , Yang Liu , Kai Sun

Model predictive control (MPC) is a powerful framework for optimal control of dynamical systems. However, MPC solvers suffer from a high computational burden that restricts their application to systems with low sampling frequency. This…

Optimization and Control · Mathematics 2025-03-12 Casian Iacob , Hany Abdulsamad , Simo Särkkä

We propose a parallel adaptive constraint-tightening approach to solve a linear model predictive control problem for discrete-time systems, based on inexact numerical optimization algorithms and operator splitting methods. The underlying…

Optimization and Control · Mathematics 2015-03-24 Laura Ferranti , Tamas Keviczky

The applicability of the Parareal parallel-in-time integration scheme for the solution of a linear, two-dimensional hyperbolic acoustic-advection system, which is often used as a test case for integration schemes for numerical weather…

Computational Engineering, Finance, and Science · Computer Science 2015-10-09 Daniel Ruprecht , Rolf Krause

The parareal in time algorithm allows to efficiently use parallel computing for the simulation of time-dependent problems. It is based on a decomposition of the time interval into subintervals, and on a predictor-corrector strategy, where…

Numerical Analysis · Mathematics 2010-11-30 X. Dai , C. Le Bris , F. Legoll , Y. Maday

The simulation of systems that act on multiple time scales is challenging. A stable integration of the fast dynamics requires a highly accurate approximation whereas for the simulation of the slow part, a coarser approximation is accurate…

Numerical Analysis · Mathematics 2024-06-21 Sina Ober-Blöbaum , Theresa Wenger , Tobias Gail , Sigrid Leyendecker

We present a technique designed for parallelizing large rigid body simulations, capable of exploiting multiple CPU cores within a computer and across a network. Our approach can be applied to simulate both unilateral and bilateral…

Graphics · Computer Science 2024-03-27 Manas Kale , Paul G. Kry

We propose a new parallel-in-time algorithm for solving optimal control problems constrained by discretized partial differential equations. Our approach, which is based on a deeper understanding of ParaExp, considers an overlapping…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-09-06 Felix Kwok , Djahou N Tognon

Large molecular dynamics simulations (millions of atoms, tens of microseconds, thousands of processors) hit the strong scalability wall: simulation on twice as many processors does not take half the time. Inspired by large N-body space…

Numerical Analysis · Computer Science 2013-10-21 Jana Pazúriková , Luděk Matyska

In this study, we have developed a parallel version of the random time simulation algorithm. Firstly, we gave a rigorous basis of the random time description of the stochastic process of chemical reaction network time evolution. And then we…

Molecular Networks · Quantitative Biology 2021-03-02 Chuanbo Liu , Jin Wang

We present and analyze for a scalar linear evolution model problem a time multigrid algorithm for DG-discretizations in time. We derive asymptotically optimized parameters for the smoother, and also an asymptotically sharp convergence…

Numerical Analysis · Mathematics 2014-10-02 Martin J. Gander , Martin Neumüller

This paper presents a parallel-in-time adjoint sensitivity analysis which combines a transient adjoint sensitivity analysis with the parareal approach in order to significantly speed up the simulation. The adjoint method is the method of…

Numerical Analysis · Mathematics 2023-07-04 Julian Sarpe , Andreas Klaedtke , Herbert De Gersem

For time-dependent partial differential equations, parallel-in-time integration using the "parallel full approximation scheme in space and time" (PFASST) is a promising way to accelerate existing space-parallel approaches beyond their…

Numerical Analysis · Mathematics 2018-06-07 Matthias Bolten , Dieter Moser , Robert Speck

This paper presents parallel-in-time state estimation methods for systems with Slow-Rate inTegrated Measurements (SRTM). Integrated measurements are common in various applications, and they appear in analysis of data resulting from…

Computation · Statistics 2024-10-02 Fatemeh Yaghoobi , Simo Särkkä

We discuss the efficiency of parallelization on graphical processing units (GPUs) for the simulation of the one dimensional Potts model with long range interactions via parallel tempering. We investigate the behaviour of some thermodynamic…

Statistical Mechanics · Physics 2015-06-17 A. Boer

In this paper, we present several improvements in the parallelization of the in-place merge algorithm, which merges two contiguous sorted arrays into one with an O(T) space complexity (where T is the number of threads). The approach divides…

Distributed, Parallel, and Cluster Computing · Computer Science 2020-05-27 Berenger Bramas , Quentin Bramas