VLab (Virtual Laboratory for Earth and Planetary Materials ) A Grid Facility for Computational Mineral Physics

Principal IT Investigators University of Minnesota Prof. David A. Yuen : Dept. of Geology and Geophysics Evan Bollig Martin F. Lyness Paul Jensen Prof. Renata Wentzocvitch : Dept. of Chemical Engineering and Materials Science Dr. Cesar da Silva Pedro Silveira Florida State University Prof. Gordon Erlebacher : School of Computational Science

Photographs David A. Yuen Renata Wentzcovitch Gordon Erlebacher Martin F. Lyness Pedro Da Silveira Evan F. Bollig

VLab: An Overview On the web: http://vlab.msi.umn.edu/ Middleware – Integrating software across a grid computing environment WATT – Automating visualization Web Service generation Sphynx – Simplifying Web Application testing AJAX– Providing fast desktop like performance over the internet. Connecting Researchers – Process and Workflow of linking investigators. Porky Portal – Real-time job status and tracking system.

Questions Answered What is VLab? What will VLab accomplish? An interdisciplinary consortium dedicated to the development and promotion of the theory of planetary materials. What will VLab accomplish? Address materials physics and physical chemistry issues of importance to planetary sciences. Develop and improve first principles simulations methodologies, integrating highly tested first principles software with utility programs, and creating novel human/software interfaces to facilitate and automate time-consuming human tasks. Develop an educational program to provide training and bridge the gap between mineral physicists and materials theorists.

VLab Activities Narada Brokering (Middleware) Essentially, middleware is a software layer between two or more software allowing them to communicate. Often based on: XML, SOAP, Web services, and service-oriented architecture.

Hierarchy Diagram of Web Services Extensive workflows in VLab involve iterations over the following steps: 1-Prepare a set of inputs for long tasks (ltasks), like pwscf or phonon runs, and pack it with appropriate companion files forming an execution package. 2-Distribute the execution package throughout the back-end computing nodes for execution. 3-Gather results for analysis and set up parameters to iterate steps 1-3.

Work flow detailed of EOS calculation, Cij calculation and phonon Just to see how complex is the workflow

Monitor view Jobs running in different servers

Evan’s stuff goes here Three to four overheads.

Jensen’s stuff goes here Three to four overheads.

Sphynx :: Automatic Web Interface Testing Bringing unit testing to the web in a simple yet extendable way.

Sphynx: Goals Simplify the creation of unit testing Be useful as a development tool as well as an end-user feature Not be restricted to a specific platform

Sphynx: Workflow Diagram

Sphynx: Design http://webis.msi.umn.edu/~linux/sphynx Tests CAN(not must) be written in universally know XML instead of Java or native language Anything that can be loaded via http/https stream can be tested Designed with hot folders for test classes and extensions to be pluggable at runtime Rich user interface with end-user and developer tools

AJAX (Asynchronous JavaScript and XML) Developing instantaneously responsive web applications

AJAX: How it applies Robust web applications need a method for delivering rendered output efficiently AJAX provides this method by asynchronously running dynamic scripts to produce output. Pages can be updated as the user enters information without refreshing everything This provides a desktop application simulation over the web. The future of web services is modeling desktop performance

Ajax and Watt Combining the abilities of Ajax and Watt we could build fast interactive web services from unmodified applications. Take a standalone swing application and automatically re-write it in JSF using Java and Ajax. No web knowledge needed just write your code in your favorite language and have WATT make it a web application for you.

Real-time job status monitoring Porky Portlet Real-time job status monitoring

Porky Portlet Handles tracking the status of a multiple jobs with an advanced graphical interface. Provides users with instance feedback on their job status using AJAX Has the ability to gather job data from database or standardized XML documents Extendable and General enough to track not only job submissions but other processes as well

Porky Portlet: Workflow Add Workflow diagram here

A Collaborative Environment The tools used to keep this large project organized and efficient

SVN (SubVersion): How it applies SubVersion is a technology used by this group to keep source code safe and organized. Keeps everyone aware of each others work via email commit notifications Allows for safe code recovery on improper merges Provides a compelling structure to organize stable, experimental, and release code. Freely available services like SourceForge.net provide SVN tools among hundreds more that can be taken advantage of.

The Wiki Way http://www.gorerle.com/vlab-wiki VLab employs a version of the Wikipedia software freely available on SourceForge.net Wiki’s allow the quick and easy documentation of projects, code, and almost anything else. Allows other developers to modify mistakes in others documentation. Provides easy reusable tags to help quickly format pages. Code Syntax Highlighting, Table of Contents, Interwiki linking, and bulleted lists. Also allows us to write our own extensions, like the MassMailer extension which allows any registered developer to send an email to the entire group from the wiki.

Other Communication Venues Telephone conferences are held weekly to keep up-to-date on progress between FSU, Indiana, and Minnesota. Interns weekly present on progress and receive feedback along with suggestions on their future endeavors. VLab mailing list is used to communicate among the entire group directly from any email client.

Conclusions Stuff we will accomplish in the next six months, all on one slide. Future Accomplishments Completely Ajaxified web interface Remote visualization Improved data transmission performance