1. Collaborative Tools for Grid Support Laura F. M c Ginnis Pittsburgh Supercomputing Center Pittsburgh, PA, USA July 20, 2002 NeSC Workshop on Applications and Testbeds on the Grid

2. This Talk The Software Tools Collaboratory, an NIH funded project at the Pittsburgh Supercomputing Center, has recently completed a protein folding simulation, utilizing 4 major systems at 3 geographically distributed sites. This presentation will discuss the issues related to setting up and running the simulation, from the perspective of establishing and maintaining the infrastructure and communication among participants before, during and after the simulation. As many sites have found, coordinating the resources for grid computing is more than just a matter of synchronizing batch schedulers. This presentation will share the collaboratory’s experience in supporting and managing communication among participants, especially in the back channels, using common, publicly available tools. The Experiment The Tools Alternatives lfm@psc.edu 20-July-2002 NeSC Applications Workshop Glasgow, Scotland

3. The Experiment: The Task Simulate protein folding for a 400- point surface using CHARMM Using the 4 systems, the elapsed time for this experiment was estimated to take 30 hours lfm@psc.edu 20-July-2002 NeSC Applications Workshop Glasgow, Scotland

4. The Experiment: The Cast 1 Scientist at The Scripps Research Institute in San Diego, California 1 Legion Administrator at the University of Virginia 4 machines of different architectures TCS Alphacluster at Pittsburgh Supercomputing Center T3E at Pittsburgh Supercomputing Center IBM SP at San Diego Supercomputing Center Linux Cluster at University of Virginia The Chorus – 4 Collaboratory support observers at 2 locations in Pittsburgh lfm@psc.edu 20-July-2002 NeSC Applications Workshop Glasgow, Scotland

5. The Experiment: Prep Work Establish the protocol Test the components Including the collaborative tools Coordinate dedicated time On all platforms With all necessary support staff lfm@psc.edu 20-July-2002 NeSC Applications Workshop Glasgow, Scotland

6. The Experiment: The Run Launch jobs to each machine via Legion Monitor progress of jobs as they run Collect results back to the scientist’s site for evaluation lfm@psc.edu 20-July-2002 NeSC Applications Workshop Glasgow, Scotland

7. The Tools: Prep Tools Email: Majordomo Mhonarc Document Management: Enotes (US Department of Energy, Oak Ridge National Laboratory) lfm@psc.edu 20-July-2002 NeSC Applications Workshop Glasgow, Scotland

8. The Tools: Run Tools Application Sharing Microsoft NetMeeting, SGI’s SGIMeeting Communication: AOL Instant Messenger Email: Majordomo lfm@psc.edu 20-July-2002 NeSC Applications Workshop Glasgow, Scotland

9. The Tools: AIM Chatroom Activity over time lfm@psc.edu 20-July-2002 NeSC Applications Workshop Glasgow, Scotland

10. The Tools: AIM Participation by Cast Member lfm@psc.edu 20-July-2002 NeSC Applications Workshop Glasgow, Scotland

11. The Tools: AIM Statement Types lfm@psc.edu 20-July-2002 NeSC Applications Workshop Glasgow, Scotland

12. Alternative Tools: Document Management DoE Electronic Notebooks: Enote@LBNL Enote@PNNL Enote@ORNL DocShare UServ CVS (Concurrent Versions Systems) Shared Disk Space PCs Unix lfm@psc.edu 20-July-2002 NeSC Applications Workshop Glasgow, Scotland

13. Alternative Tools: Document Sharing Available from Cost Ease of Use Sharable Document Types Web-Based Interface Web Client Support Cross-Platform Client System Requirements Server System Requirements Shared Editing Editing Method Object Handling Method Source Code Availability History Tracking Other features/notes Evaluation Criteria lfm@psc.edu 20-July-2002 NeSC Applications Workshop Glasgow, Scotland

14. Alternative Tools: Communication Instant Messenger Services AOL Instant Messenger Yahoo Instant Messenger Microsoft Instant Messenger ICQ Internet Relay Chat (IRC) Zephyr Imici lfm@psc.edu 20-July-2002 NeSC Applications Workshop Glasgow, Scotland

15. Alternative Tools: Communications Provider Cost Size of Download Ease of Signup File Transfer Ability Logging Chat Rooms SPAM Problems People Locator Information Required Auto-ID Firewall/Proxy Usage Platform System Requirements Internet Email Notes Evaluation Criteria lfm@psc.edu 20-July-2002 NeSC Applications Workshop Glasgow, Scotland

16. Lessons Learned Running applications on a grid is still a people- intensive activity Participants require strong communication tools Custom solutions are still the norm Use cases should be analyzed to identify commonalities which can be addressed (and differentiators that cannot be) Tools are available to support back-channel communications Don’t overlook “popular” software There are also low-overhead tools available Know your risk and annoyance threshold

17. The Cast: Credits The Scientist – Mike Crowley The Legion Administrator – Glenn Wasson The System Administrators TCS Alphacluster and T3E @ PSC – Chad Vizino IBM SP @SDSC – Kenneth Yoshimoto Linux Cluster @Uva – Glenn Wasson The Chorus Sergiu Sanielivici (PSC) Cindy Gadd (UPMC) Robb Wilson (UPMC) Laura McGinnis (PSC) lfm@psc.edu 20-July-2002 NeSC Applications Workshop Glasgow, Scotland

18. Appendix 1: Contact Information for Communication Tools AOL Instant Messenger (aol.com) Yahoo Instant Messenger (yahoo.com) ICQ (ICQ.com) Microsoft Instant Messenger (microsoft.com) Internet Relay Chat (mirc.com, ircle.com) Imici (imici.com) Zephyr (mit.edu)

19. Appendix 2: Contact Information for Document Management Tools Enote@LBL (http://vision.lbl.gov/~ssachs/doe2000/lbnl.download.html) Enote@PNNL (http://www.emsl.pnl.gov:2080/docs/collab/) Enote@ORNL (http://www.epm.ornl.gov/~geist/java/applets/enote/) DocShare (http://collaboratory.psc.edu/tools/docshare/faq.html) (must email nstone@psc.edu)) Userv (http://userv.web.cmu.edu/userv/Download.jsp) CVS (Concurrent Versions Systems) (http://collaboratory.psc.edu/tools/cvs/faq.html)