相关论文: Event-Driven Molecular Dynamics in Parallel

The simulation of complex stochastic network dynamics arising, for instance, from models of coupled biomolecular processes remains computationally challenging. Often, the necessity to scan a models' dynamics over a large parameter space…

A fundamental challenge in large-scale networked systems viz., data centers and cloud networks is to distribute tasks to a pool of servers, using minimal instantaneous state information, while providing excellent delay performance. In this…

Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…

Embedded computing systems today increasingly feature resource constraints and workload variability, which lead to uncertainty in resource availability. This raises great challenges to software design and programming in multitasking…

Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…

Adapting the cloud for high-performance computing (HPC) is a challenging task, as software for HPC applications hinges on fast network connections and is sensitive to hardware failures. Using cloud infrastructure to recreate conventional…

In the near future, massively parallel computing systems will be necessary to solve computation intensive applications. The key bottleneck in massively parallel implementation of numerical algorithms is the synchronization of data across…

This paper introduces a novel asynchronous, event-driven algorithm for real-time detection of small event clusters in event camera data. Like other hierarchical agglomerative clustering algorithms, the algorithm detects the event clusters…

Motivated by modern parallel computing applications, we consider the problem of scheduling parallel-task jobs with heterogeneous resource requirements in a cluster of machines. Each job consists of a set of tasks that can be processed in…

Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…

The optimization of dynamic problems is both widespread and difficult. When conducting dynamic optimization, a balance between reinitialization and computational expense has to be found. There are multiple approaches to this. In parallel…

We develop an event-triggered control strategy for a weighted-unbalanced directed homogeneous robot network to reach a dynamic consensus in this work. We present some guarantees for synchronizing a robot network when all robots have access…

Model predictive control (MPC) is capable of controlling nonlinear systems with guaranteed constraint satisfaction and stability. However, MPC requires solving optimization problems online periodically, which often exceeds the local…

Complex scheduling problems require a large amount computation power and innovative solution methods. The objective of this paper is the conception and implementation of a multi-agent system that is applicable in various problem domains.…

Heterogeneous many-cores are now an integral part of modern computing systems ranging from embedding systems to supercomputers. While heterogeneous many-core design offers the potential for energy-efficient high-performance, such potential…

In parallel iterative applications, computational efficiency is essential for addressing large problems. Load imbalance is one of the major performance degradation factors of parallel applications. Therefore, distributing, cleverly, and as…

Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…

We present a detailed account of the technical aspects of stochastic quantum molecular dynamics, an approach introduced recently by the authors [H. Appel and M. Di Ventra, Phys. Rev. B 80 212303 (2009)] to describe coupled electron-ion…

We engineer algorithms for sorting huge data sets on massively parallel machines. The algorithms are based on the multiway merging paradigm. We first outline an algorithm whose I/O requirement is close to a lower bound. Thus, in contrast to…

We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…