The Component-Based Application for GAMESS

PDF Version Also Available for Download.

Description

GAMESS, a quantum chetnistry program for electronic structure calculations, has been freely shared by high-performance application scientists for over twenty years. It provides a rich set of functionalities and can be run on a variety of parallel platforms through a distributed data interface. While a chemistry computation is sophisticated and hard to develop, the resource sharing among different chemistry packages will accelerate the development of new computations and encourage the cooperation of scientists from universities and laboratories. Common Component Architecture (CCA) offers an enviromnent that allows scientific packages to dynamically interact with each other through components, which enable dynamic coupling ... continued below

Physical Description

2917kb

Creation Information

Peng, Fang May 1, 2008.

Context

This thesis or dissertation is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. More information about this document can be viewed below.

Who

People and organizations associated with either the creation of this thesis or dissertation or its content.

Author

Sponsor

Publisher

Provided By

UNT Libraries Government Documents Department

Serving as both a federal and a state depository library, the UNT Libraries Government Documents Department maintains millions of items in a variety of formats. The department is a member of the FDLP Content Partnerships Program and an Affiliated Archive of the National Archives.

Contact Us

What

Descriptive information to help identify this thesis or dissertation. Follow the links below to find similar items on the Digital Library.

Description

GAMESS, a quantum chetnistry program for electronic structure calculations, has been freely shared by high-performance application scientists for over twenty years. It provides a rich set of functionalities and can be run on a variety of parallel platforms through a distributed data interface. While a chemistry computation is sophisticated and hard to develop, the resource sharing among different chemistry packages will accelerate the development of new computations and encourage the cooperation of scientists from universities and laboratories. Common Component Architecture (CCA) offers an enviromnent that allows scientific packages to dynamically interact with each other through components, which enable dynamic coupling of GAMESS with other chetnistry packages, such as MPQC and NWChem. Conceptually, a cotnputation can be constructed with "plug-and-play" components from scientific packages and require more than componentizing functions/subroutines of interest, especially for large-scale scientific packages with a long development history. In this research, we present our efforts to construct cotnponents for GAMESS that conform to the CCA specification. The goal is to enable the fine-grained interoperability between three quantum chemistry programs, GAMESS, MPQC and NWChem, via components. We focus on one of the three packages, GAMESS; delineate the structure of GAMESS computations, followed by our approaches to its component development. Then we use GAMESS as the driver to interoperate integral components from the other tw"o packages, arid show the solutions for interoperability problems along with preliminary results. To justify the versatility of the design, the Tuning and Analysis Utility (TAU) components have been coupled with GAMESS and its components, so that the performance of GAMESS and its components may be analyzed for a wide range of systetn parameters.

Physical Description

2917kb

Language

Identifier

Unique identifying numbers for this document in the Digital Library or other systems.

  • Report No.: IS-T 2710
  • Grant Number: DE-AC02-07CH11358
  • DOI: 10.2172/933128 | External Link
  • Office of Scientific & Technical Information Report Number: 933128
  • Archival Resource Key: ark:/67531/metadc894774

Collections

This document is part of the following collection of related materials.

Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

Office of Scientific and Technical Information (OSTI) is the Department of Energy (DOE) office that collects, preserves, and disseminates DOE-sponsored research and development (R&D) results that are the outcomes of R&D projects or other funded activities at DOE labs and facilities nationwide and grantees at universities and other institutions.

What responsibilities do I have when using this thesis or dissertation?

When

Dates and time periods associated with this thesis or dissertation.

Creation Date

  • May 1, 2008

Added to The UNT Digital Library

  • Sept. 27, 2016, 1:39 a.m.

Description Last Updated

  • Nov. 4, 2016, 6:58 p.m.

Usage Statistics

When was this document last used?

Yesterday: 0
Past 30 days: 0
Total Uses: 2

Interact With This Thesis Or Dissertation

Here are some suggestions for what to do next.

Start Reading

PDF Version Also Available for Download.

Citations, Rights, Re-Use

Peng, Fang. The Component-Based Application for GAMESS, thesis or dissertation, May 1, 2008; Ames, Iowa. (digital.library.unt.edu/ark:/67531/metadc894774/: accessed December 18, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.