Information Technology Research

First Principles and Theoretical Chemistry communities have long histories of advances and expertise in high performance computing. However, higher performance algorithms, mature community codes, and inter-laboratory collaborations expose systemic problems and several difficulties to the successful execution of large-scale projects. For instance, current collaborations may involve researchers from various institutions, sharing large spatio-temporal data sets generated from several hundreds of calculations submitted manually on a variety of physically distributed parallel platforms. Results are poorly annotated and interfaces are not standardized. Moreover, a newcomer, even if familiar with the topic in question, is subjected to a steep learning curve before acquiring the skills necessary to use the methods, analyze the outcome, and produce quality results. These difficulties can be eliminated in some cases and greatly alleviated in many others by a large-scale project manager to handle interfaces, task automation, scheduling, visualization, and collaborative tools among the participants of a single project.

We propose to build tools that will allow for cooperative, group-based work in all stages of a project: preparation, submission, monitoring, computational and visual steering, and analysis of results. These tools will be connected to a novel grid system based on a publish/subscribe architecture. This collection of tools, services, and the interconnecting framework will constitute the VLab. These tools will not only be fully exploited by experienced researchers collaborating in large scale projects, but will also make the VLab an interactive facility for distant non-specialist users and permit monitoring of their work by the VLab support staff.

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