Practical Considerations in Cloud Utilization for the Science Gateway nanoHUB.org

nanoHUB.org is arguably the largest online nanotechnology user facility in the world. Just between July 2010 and June 2011 it served 177,823 users. 10,477 users ran 393,648 simulation jobs on a variety of computational resources ranging from HUBzero-based virtual execution hosts for rapid, interactive runs as well as grid-based resources for computationally-intense runs. We believe that as such our users experience a fully operational scientific “cloud”-based infrastructure even though it is not using “standard” computational cloud infrastructures such as EC2. In this paper we explore the use of standard computational cloud-based resources to determine whether they can deliver satisfactory outcomes for our users without requiring high personnel costs for configuration. In a science gateway environment, the assignment of jobs to the appropriate computational resource is not trivial. Resource availability, wait time, time to completion, and likelihood of job success must all be considered in order to transparently deliver an acceptable level of service to our users. In this paper, we present preliminary results examining the benefits and drawbacks of utilizing standard computational cloud resources as one potential venue for nanoHUB computational runs. In summary we find that cloud resources performed competitively with other grid resources in terms of wait time, CPU usage, and success in a multiple job submission strategy

Automated Grid-Probe System to Improve End-To-End Grid Reliability for a Science Gateway

In 2010, the science gateway nanoHUB.org, the world’s largest nanotechnology user facility, hosted 9,809 simulation users who performed 372,404 simulation runs. Many of these jobs are compute-intensive runs that benefit from submission to clusters at Purdue, TeraGrid, and Open Science Grid (OSG). Most of the nanoHUB users are not computational experts but end-users who expect complete and uninterrupted service. Within the ecology of grid computing resources, we need to manage the grid submissions of these users transparently with the highest possible degree of user satisfaction. In order to best utilize grid computing resources, we have developed a grid probe protocol to test the job submission system from end to end. Beginning in January 2009, we have collected a total of 1.2 million probe results from job submissions to TeraGrid, OSG, Purdue, and nanoHUB compute clusters. We then utilized these results to intelligently submit jobs to various grid sites using a model for probability of success based in part on probe test history. In this paper we present details of our grid probe model, results from the grid probe runs, and a discussion of data from production runs over the same time period. These results have allowed us to begin assessing our utilization of grid resources while providing our users with satisfactory outcomes

nanoHUB.org Serving Over 120,000 Users Worldwide: It\u27s First Cyber-Environment Assessment

nanoHUB.org is a major engineering cyber- environment that annually supports over 120,000 users with online simulation and more. Over 8,500 nanoscale engineering and science researchers, educators, and learners run over 340,000 simulations with over 170 simulation tools annually. These tools allows them to transparently and interactively leverage a range of computational resources ranging from small jobs to massive simulations that execute on the Teragrid or the Open Science Grid (OSG). In this paper, we provide some background into the working of nanoHUB as a virtual organization and a cyber- environment and describe its growth pattern focusing on the mechanisms that allow the formation of a community around it

Social Networks of Researchers and Educators on nanoHUB.org

The science gateway nanoHUB.org is the world’s largest nanotechnology user facility, serving 167,196 users in 2010 with over 2,300 resources including 189 simulation programs. Surveys of nanoHUB users and automated usage analysis find widespread simulation use in formal classroom education, thereby connecting recent research more rapidly and closely to education. Analysis of 719 citations in the scientific literature by over 1,300 authors to nanoHUB.org resources documents use of simulation programs by new research collaborations, by researchers outside of the community originating the program, and by experimentalists. The publication and author networks reveal research collaborations and capacity building through knowledge transfer. Analysis of secondary citations documents the quality of the conducted research with an h-index of 30 after just 10 years of operation. Our analysis proves with quantitative metrics that impactful research can be conducted by an ever growing research community. We argue that HUBzero technology and the user- focused design and operation of nanoHUB.org are success criteria that can be transferred to other science gateways

nanoHUB-U: A Science Gateway Ventures into Structured Online Education

nanoHUB.org is arguably the largest online nanotechnology user facility in the world. From an initial user base of about 1,000 users, nanoHUB has grown to support over 250,000 users annually. nanoHUB supports users in 172 countries with materials for research and education, along with a wide variety of simulation tools covering many nano-related areas. Preliminary assessments of user behavior patterns have shown that nanoHUB’s open access approach enables published resources to be integrated directly into classrooms. However, there is an increasing demand for pedagogically sound, workforce-ready, advanced courses that allow users to gain depth in topical areas related to nanotechnology. This paper explores an initial case study where an evolving cyber environment, based on the powerful HUBzero platform, begins to offer structured online courses to its massive audience through an experiment known as nanoHUB-U. This paper describes the impetus for this new offering and discusses how new and cutting-edge content formats are being combined with online simulations in significant ways. Further, it explores in-depth the outcome

Computational Nanoelectronics Research and Education at nanoHUB.org

The simulation tools and resources available at nanoHUB.org offer significant opportunities for both research and education in computational nanoelectronics. Users can run simulations on existing powerful computational tools rather than developing yet another niche simulator. The worldwide visibility of nanoHUB provides tool authors with an unparalleled venue for publishing their tools. We have deployed a new quantum transport simulator, OMEN, a state-of-the-art research tool, as the engine driving two tools on nanoHUB. The educational resources of nanoHUB are one fo the most important aspects of the project, according to user surveys. new collections of tools into unified curricula have found a receptive audience in many university classrooms. The underlying cyberinfrastructure of nanoHUB has been packaged as a generic software platform called HUB-zero