1. GridChem Developers Conference Focus For Final Year Sudhakar Pamidighantam NCSA 25 August 2006

2. How to make Impact Improve Pre Processing Tools Improve Processing Experience Improve Post Processing Tools Each one is a challenge Prioritize Deploy Robust Systems Engage Community

3. How to Make an Impact Pre Processing Current Frustrations for users Discovering Resources Specifying Requirements Estimating Time/memory/disk for the run Reliably Completing the Jobs Starting and Restarting Reliably Moving Between Applications Note: Not a whole lot questions for input generation yet.

4. Resource capabilities are unclear from Submit Job window Application Quick Description Long Description HPC System System Info (Capability Capacity, Queue wait time) Job Specific Information ( Method Scaling, Sweet spot # of Processors, Memory and Disk Requirements) Discovering Resources

5. Specifying Requirements Application Specific Guide for requirement specification (Direct and InCore and Semi-Direct methods Choices) Exploiting Memory of the system Exploiting Fast IO Devices Exploiting other System Infrastructure ( Fast Network, Cache etc….)

6. Estimating Resources for the run Time Depends on size of the system Methods used Benchmark Information ( Intelligent Discovery based on size, methods, systems and processor count) For optimizations, depends on initial guess Memory Use maximum available ( always the best) Vs Minimum Required. For SMPs the latter may be important. Disk ( use whatever is needed with no restrictions )

7. Reliably Completing the Jobs Once the job is submitted the job should not die abruptly Causes: Improper requirement specifications ( user errors), Lack of proper restart data for continuation runs System Crash/Hang, Application immaturity, Scheduling conflicts If System is down/unreachable Can we suggest alternative resources during job submission? Can we auto restart incomplete jobs?!

8. Starting and Restarting Reliably Consistency Checks for Inputs Just before submitting/starting for any application Estimating Start times and wait times accurately for multiple systems Grid/MetaScheduling of Multiple GridChem jobs For restarting jobs check the restart information before job is submitted and ensure it will work ( This information is sometimes on MSS)

9. Input Generation Who Needs GUI? Students/NonTraditional Users, Experts Other GUIs Molecular Editors How to deploy and make GUI’s accessible ( not bury them deep in the client) Improved Enrty Page that shows capabilities and is inviting to generate inputs and launch jobs

10. GUIs GaussView http://www.gaussian.com/gv_plat.htmhttp://www.gaussian.com/gv_plat.htm (Commercial, several others….) JME http://www.molinspiration.com/jme/http://www.molinspiration.com/jme/ WebMO Editor JME-CML http://www.xml-cml.org/downloads/jme/index.htmlhttp://www.xml-cml.org/downloads/jme/index.html JChemPaint http://almost.cubic.uni-koeln.de/cdk/jcphttp://almost.cubic.uni-koeln.de/cdk/jcp CSEOnline Crystal Editor Ghemical http://www.uku.fi/~thassine/projects/ghemical/http://www.uku.fi/~thassine/projects/ghemical/ Gemstone http://www.baldridge.unizh.ch/gemstone/wordpress/?cat=10

11. Post Processing Requirements Common Post Processing Modules NBO Analysis (Unintegrated) Molden http://www.cmbi.ru.nl/molden/molden.html Invoke Molden Directly Preprocess data and invoke Molden Other ThirdParty Analysis tools MOPro http://www.emqc.uhp- nancy.fr/english/index_eng.htmlhttp://www.emqc.uhp- nancy.fr/english/index_eng.html NCSAChem(Sellers), PSI(Jorgensen) and Gamess Viewers

12. Moving Between Applications Ease of moving from one application to another Use one for some methods and others for different ones or property calculations Use results of one run in another application Create a workflow capability to define such transitions Caveats: Some application performance can not be compared with another.

13. Reducing the Barrier for Computation Reserving Resources Automating Resource Selection with matching job requirements

14. Future GridChem/CCG Extension Apply for an extension to OCI Seek Input from Program Officer (Miriam Heller) Collaborate with right minded partners (CSEO/GEMSTONE and other Scince Gateways) Show tools can be integrated between existing infrastructure to further specific science projects Visit NSF with good porposals Communicate Leverages across NSF divisions (Chemistry/OCI) to fund extension in scope for Resources in CCG and Applications and Integration in software development Obtain Science Funding Separately