Nancy Wilkins-Diehr

TeraGrid Science Gateways and Their Impact on Science

Funded by the National Science Foundation (NSF), TeraGrid is one of the worlds largest distributed cyberinfrastructures for open scientific research. The project began in 2001 as the Distributed Tera-scale Facility, which linked computers, visualization systems, and data at four sites through a dedicated 40-gigabit optical network. Today TeraGrid includes 25 platforms at 11 sites and provides access to more than a petaflop of computing power and petabytes of storage. TeraGrid has three primary focus areas. Its deep goal is to support the most challenging computational science activities those that cannot be achieved without TeraGrid facilities. TeraGrids wide mission is to broaden its user base. The projects open goal is to achieve compatibility with peer grids and information services that allow development of programmatic interfaces to TeraGrid. The Science Gateways program seeks to provide researchers with easy access to TeraGrids high-performance computing resources. A look at four successful gateways illustrates the programs goals, challenges, and opportunities.

Special Issue: Science Gateways—Common Community Interfaces to Grid Resources: Editorials

Web portals are one of the possible ways to access the remote computing resources offered by Grid environments. Since the emergence of the first middleware for the Grid, works have been conducted on delivering the functionality of Grid services on the Web. Many interesting Grid portal solutions have been designed help organize remote access to Grid resources and applications from within Web browsers. They are technically advanced and more and more widely used around the world, resulting in feedback from the community. Some of these user comments concern the flexibility and user-friendliness of the developed solutions. In this paper we present how we addressed the need for a flexible and user-friendly Grid portal environment within the PROGRESS project and how our approach facilitates the use of the Grid within Web portals. Copyright

A AAAA model to support science gateways with community accounts

Science gateways have emerged as a concept for allowing large numbers of users in communities to easily access high-performance computing resources which previously required a steep learning curve to utilize. In order to reduce the complexity of managing access for these communities, which can often be large and dynamic, the concept of community accounts is being considered. This paper proposes a security model for community accounts, organized by the four As of security: Authentication, Authorization, Auditing and Accounting. Copyright

Science gateways today and tomorrow: positive perspectives of nearly 5000 members of the research community

Science gateways are digital interfaces to advanced technologies that support science/engineering research/education. Frequently implemented as Web and mobile applications, they provide access to community resources such as software, data, collaboration tools, instrumentation, and high‐performance computing. We anticipate opportunities for growth within a fragmented community. Through a large‐scale survey, we measured the extent and characteristics of the gateway community (reliance on gateways and nature of existing resources) to understand useful services and support for builders and users. We administered an online survey to nearly 29,000 principal investigators, senior administrators, and people with gateway affiliations. Nearly 5000 respondents represented diverse expertise and geography. The majority of researchers/educators indicated that specialized online resources were important to their work. They choose technologies by asking colleagues and looking for documentation, demonstrated reliability, and technical support; adaptability via customizing or open‐source standards was another priority. Research groups commonly provide their own resources, but public/academic institutions and commercial services also provide substantial offerings. Application creators and administrators welcome external services providing guidance such as technology selection, sustainability planning, evaluation, and specialized expertise (e.g., quality assurance and design). Technologies are diverse, so flexibility and ongoing community input are essential, as is offering specific, easy‐to‐access training, community support, and professional development. Copyright

Summary of the First Workshop on Sustainable Software for Science: Practice and Experiences (WSSSPE1)

Challenges related to development, deployment, and maintenance of reusable software for science are becoming a growing concern. Many scientists’ research increasingly depends on the quality and availability of software upon which their works are built. To highlight some of these issues and share experiences, the First Workshop on Sustainable Software for Science: Practice and Experiences (WSSSPE1) was held in November 2013 in conjunction with the SC13 Conference. The workshop featured keynote presentations and a large number (54) of solicited extended abstracts that were grouped into three themes and presented via panels. A set of collaborative notes of the presentations and discussion was taken during the workshop. Unique perspectives were captured about issues such as comprehensive documentation, development and deployment practices, software licenses and career paths for developers. Attribution systems that account for evidence of software contribution and impact were also discussed. These include mechanisms such as Digital Object Identifiers, publication of “software papers”, and the use of online systems, for example source code repositories like GitHub. This paper summarizes the issues and shared experiences that were discussed, including cross-cutting issues and use cases. It joins a nascent literature seeking to understand what drives software work in science, and how it is impacted by the reward systems of science. These incentives can determine the extent to which developers are motivated to build software for the long-term, for the use of others, and whether to work collaboratively or separately. It also explores community building, leadership, and dynamics in relation to successful scientific software.

Studying protein folding on the Grid: experiences using CHARMM on NPACI resources under Legion

One benefit of a computational Grid is the ability to run high‐performance applications over distributed resources simply and securely. We demonstrated this benefit with an experiment in which we studied the protein‐folding process with the CHARMM molecular simulation package over a Grid managed by Legion, a Grid operating system. High‐performance applications can take advantage of Grid resources if the Grid operating system provides both low‐level functionality as well as high‐level services. We describe the nature of services provided by Legion for high‐performance applications. Our experiences indicate that human factors continue to play a crucial role in the configuration of Grid resources, underlying resources can be problematic, Grid services must tolerate underlying problems or inform the user, and high‐level services must continue to evolve to meet user requirements. Our experiment not only helped a scientist perform an important study, but also showed the viability of an integrated approach such as Legions for managing a Grid. Copyright

Science Gateways Institute Survey

Science gateways are digital interfaces to advanced technologies that support science/engineering research/education. Frequently implemented as Web and mobile applications, they provide access to community resources such as software, data, collaboration tools, instrumentation, and high‐performance computing. We anticipate opportunities for growth within a fragmented community. Through a large‐scale survey, we measured the extent and characteristics of the gateway community (reliance on gateways and nature of existing resources) to understand useful services and support for builders and users. We administered an online survey to nearly 29,000 principal investigators, senior administrators, and people with gateway affiliations. Nearly 5000 respondents represented diverse expertise and geography. The majority of researchers/educators indicated that specialized online resources were important to their work. They choose technologies by asking colleagues and looking for documentation, demonstrated reliability, and technical support; adaptability via customizing or open‐source standards was another priority. Research groups commonly provide their own resources, but public/academic institutions and commercial services also provide substantial offerings. Application creators and administrators welcome external services providing guidance such as technology selection, sustainability planning, evaluation, and specialized expertise (e.g., quality assurance and design). Technologies are diverse, so flexibility and ongoing community input are essential, as is offering specific, easy‐to‐access training, community support, and professional development. Copyright

Studying protein folding on the grid: experiences using CHARMM on NPACI resources under Legion

One benefit of a computational grid is the ability to run high-performance applications over distributed resources simply and securely. We demonstrate this benefit with an experiment in which we studied the protein folding process with the CHARMM molecular simulation package over a grid managed by Legion, a grid operating system. High-performance applications can take advantage of grid resources if the grid operating system provides both low level functionality as well as high-level services. We describe the nature of services provided by Legion for high-performance applications. Our experiences indicate that human factors continue to play a crucial role in the configuration of grid resources, underlying resources can be problematic, grid services must tolerate underlying problems or inform the user, and high-level services must continue to evolve to meet user requirements. Our experiment not only helped a scientist perform an important study, but also showed the viability of an integrated approach such as Legions for managing a grid.

SimpleGrid toolkit: Enabling geosciences gateways to cyberinfrastructure

Cyberinfrastructure science and engineering gateways have become an important modality to connect science and engineering communities and cyberinfrastructure. The use of cyberinfrastructure through gateways is fundamental to the advancement of science and engineering. However, learning science gateway technologies and developing science gateways remain a significant challenge, given that science gateway technologies are still actively evolving and often include a number of sophisticated components. A geosciences gateway must be designed to accommodate legacy methods that geoscientists use in conventional computational tools. The research described in this paper establishes an open-source toolkit-SimpleGrid for learning and developing science gateways based on a service-oriented architecture using a component-based approach that allows flexible separation and integration of the components between geocomputation applications and cyberinfrastructure. The design and implementation of SimpleGrid is based on the National Science Foundation TeraGrid-a key element of the U.S. and world cyberinfrastructure. This paper illustrates our experience of using SimpleGrid and a spatial interpolation method in a tutorial to teach TeraGrid science gateways.

CyberGIS - Toward synergistic advancement of cyberinfrastructure and GIScience: A workshop summary

This community activity report describes the outcomes of a CyberGIS workshop, held in conjunction with the UCGIS 2010 annual winter meeting and sponsored by the National Science Foundation (NSF) Office of Cyberinfrastructure. Over the one and one-half day workshop, a multidisciplinary group of experts from the international communities of cyberinfrastructure, GIScience, spatial analysis and modeling, and several other related scientific domains were brought together for a participatory meeting composed of both smalland large-group settings and to discuss the CyberGIS road map.