Engineering topics

Knight, Chris

Publications and source records attributed to Knight, Chris.

5 records

DOE OSTI2018

Optimizing the performance of reactive molecular dynamics simulations for many-core architectures

Reactive molecular dynamics simulations are computationally demanding. Reaching spatial and temporal scales where interesting scientific phenomena can be observed requires efficient and scalable implementations on modern hardware. In this article, we focus on optimizing the performance of the widely used LAMMPS/ReaxC package for many-core architectures. As hybrid parallelism allows better leverage of the increasing on-node parallelism, we adopt thread parallelism in the construction of bonded and nonbonded lists and in the computation of complex ReaxFF interactions. To mitigate the I/O overheads due to large volumes of trajectory data produced and to save users the burden of post-processing, we also develop a novel in situ tool for molecular species analysis. We analyze the performance of the resulting ReaxC-OMP package on two different architectures: (i) Mira, an IBM Blue Gene/Q system and (ii) Cori-II, a Cray XC-40 sytem with Knights Landing processors. For Pentaerythritol tetranitrate (PETN) systems of sizes ranging from 32 thousand to 16.6 million particles, we observe speedups in the range of 1.5-4.5x. We observe sustained performance improvements for up to 262,144 cores (1,048,576 processes) of Mira and a weak scaling efficiency of 91.5% in large simulations containing 16.6 million particles. Finally, the in situ molecular species analysis tool incurs only insignificant overheads across various system sizes and runs configurations.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2006

Adding Hierarchical Objects to Relational Database General-Purpose XML-Based Information Managements

NETMARK is a flexible, high-throughput software system for managing, storing, and rapid searching of unstructured and semi-structured documents. NETMARK transforms such documents from their original highly complex, constantly changing, heterogeneous data formats into well-structured, common data formats in using Hypertext Markup Language (HTML) and/or Extensible Markup Language (XML). The software implements an object-relational database system that combines the best practices of the relational model utilizing Structured Query Language (SQL) with those of the object-oriented, semantic database model for creating complex data. In particular, NETMARK takes advantage of the Oracle 8i object-relational database model using physical-address data types for very efficient keyword searches of records across both context and content. NETMARK also supports multiple international standards such as WEBDAV for drag-and-drop file management and SOAP for integrated information management using Web services. The document-organization and -searching capabilities afforded by NETMARK are likely to make this software attractive for use in disciplines as diverse as science, auditing, and law enforcement.

Lin, Shu-Chun↗

NASA NTRS2001

Developing Distributed Collaboration Systems at NASA: A Report from the Field

Web-based collaborative systems have assumed a pivotal role in the information systems development arena. While business to customers (B-to-C) and business to business (B-to-B) electronic commerce systems, search engines, and chat sites are the focus of attention, web-based systems span the gamut of information systems that were traditionally confined to internal organizational client server networks. For example, the Domino Application Server allows Lotus Notes (trademarked) uses to build collaborative intranet applications and mySAP.com (trademarked) enables web portals and e-commerce applications for SAP users. This paper presents the experiences in the development of one such system: Postdoc, a government off-the-shelf web-based collaborative environment. Issues related to the design of web-based collaborative information systems, including lessons learned from the development and deployment of the system as well as measured performance, are presented in this paper. Finally, the limitations of the implementation approach as well as future plans are presented as well.

Becerra-Fernandez, Irma↗

NASA NTRS2001

D3: A Collaborative Infrastructure for Aerospace Design

DARWIN is a NASA developed, Internet-based system for enabling aerospace researchers to securely and remotely access and collaborate on the analysis of aerospace vehicle design data, primarily the results of wind-tunnel testing and numeric (e.g., computational fluid dynamics) model executions. DARWIN captures, stores and indexes data, manages derived knowledge (such as visualizations across multiple data sets) and provides an environment for designers to collaborate in the analysis of the results of testing. DARWIN is an interesting application because it supports high volumes of data, integrates multiple modalities of data display (e.g. images and data visualizations), and provides non-trivial access control mechanisms. DARWIN enables collaboration by allowing not only sharing visualizations of data, but also commentary about and view of data.

Walton, Joan↗

NASA NTRS1999

Developing an Advanced Environment for Collaborative Computing

Knowledge management in general tries to organize and make available important know-how, whenever and where ever is needed. Today, organizations rely on decision-makers to produce "mission critical" decisions that am based on inputs from multiple domains. The ideal decision-maker has a profound understanding of specific domains that influence the decision-making process coupled with the experience that allows them to act quickly and decisively on the information. In addition, learning companies benefit by not repeating costly mistakes, and by reducing time-to-market in Research & Development projects. Group-decision making tools can help companies make better decisions by capturing the knowledge from groups of experts. Furthermore, companies that capture their customers preferences can improve their customer service, which translates to larger profits. Therefore collaborative computing provides a common communication space, improves sharing of knowledge, provides a mechanism for real-time feedback on the tasks being performed, helps to optimize processes, and results in a centralized knowledge warehouse. This paper presents the research directions. of a project which seeks to augment an advanced collaborative web-based environment called Postdoc, with workflow capabilities. Postdoc is a "government-off-the-shelf" document management software developed at NASA-Ames Research Center (ARC).

Becerra-Fernandez, Irma↗