1. National Center for Supercomputing Applications GridChem: Integrated Cyber Infrastructure for Computational Chemistry http://www.gridchem.org Sudhakar Pamidighantam Sudhakar@ncsa.edu 10 Oct 2005 http://www.gridchem.org

2. National Center for Supercomputing Applications Acknowledgements

3. National Center for Supercomputing Applications Motivation Software - Mature and easy to use to address chemists questions of interest Community of Users - Need and capable of using the software Some are non traditional computational chemists Resources - Various in capacity and capability

4. National Center for Supercomputing Applications Background Qauntum Chemistry Remote Job Monitor ( Quantum Chemistry Workbench) 1998, NCSA Chemviz 1999-2001, NSF

5. National Center for Supercomputing Applications Technologies Web Based Client Server Models Visual Interfaces Distributed computing

6. National Center for Supercomputing Applications GridChem NCSA Alliance was commissioned 1998 Diverse HPC systems deployed both at NCSA and Alliance Partner Sites Batch schedulers different at sites Policies favored different classes and modes of use at different sites/HPC systems

7. National Center for Supercomputing Applications Grid and Gridlock Alliance lead to Physical Grid Grid lead to TeraGrid Homogenous Grid was planned but it was difficult to keep it homogenous Things got more complicated and we have heterogeneous grid now!

8. National Center for Supercomputing Applications Extended TeraGrid Facility www.teragrid.org

9. National Center for Supercomputing Applications Initial Grid Status Grid Hardware Middleware Scientific Applications

10. National Center for Supercomputing Applications Current Grid Status Grid Hardware Middleware Scientific Applications Interfaces

11. National Center for Supercomputing Applications User Community Chemistry and Computational Biology User Base Sep 03 – Oct 04 NRAC AAB Small Allocations ------------------------------------------------------------- #PIs 26 23 64 #SUs 5,953,100 1,374,100 640,000

12. National Center for Supercomputing Applications User Issues New systems meant learning new commands Porting Codes Learning new job submissions and monitoring protocols New proposals for time Computational modeling became more popular and users increased Batch queues are longer / waiting increased Find resources where to compute - probably multiple distributed sites Multiple proposals/allocations/logins Authentication and Data Security Data management

13. National Center for Supercomputing Applications Computational Chemistry Grid Integrated Cyber Infrastructure for Computational Chemistry Integrates Applications, Middleware, HPC resources, Scheduling and Data management Allocations, User Services and Training

14. National Center for Supercomputing Applications Resources Over 400 processors and 3,525,000 CPU hours available annually System (Site)Procs AvailTotal CPU Hours/Year HP Intel Cluster (OSC)12100,000 Intel Cluster (OSC)36315,000 Intel Cluster (UKy)96840,000 HP Integrity Superdome33290,000 Intel Cluster (NCSA)64560,000 SGI Origin2000 (NCSA) IA32 Linux Cluster 128 64 1,000,000 560,000 Intel Cluster (LSU) 32 1024 280,000 1,000,000 IBM Power4 (TACC)16140,000

15. National Center for Supercomputing Applications Other Resources Extant HPC resources at various Supercomputer Centers NCSA Tungsten and Copper Optionally TeraGrid/local/personal resources These may require existing allocations/Authorization

16. National Center for Supercomputing Applications Applications GridChem supports some apps already –Gaussian 98/03, GAMESS, Molpro, NWChem Schedule of integration of additional software –ACES-2 –Crystal –Q-Chem –Wein2K –MCCCS Towhee –More …..

17. National Center for Supercomputing Applications Details Three tiered architecture –GridChem client –middleware server –computational resources

18. National Center for Supercomputing Applications Grid Middleware Proxy Server GridChem System user Portal Client Grid Services Grid applicationapplication Mass Storage http:// www.nsf.gov/awardsearch/showAward.do?AwardNumber=0438312

19. National Center for Supercomputing Applications GridChem Client Graphical user interface (GUI) Java desktop application Pre and Post Processing –helps scientists generate input –submit and monitor quantum chemistry jobs remotely –visualize output data Leverages internal development projects

20. National Center for Supercomputing Applications GridChem Client Architecture Composed of several modules –authentication –job-editor molecule builder visual molecular editor molecular fragment database crystal structure database –job submission –job manager job status info output monitoring and retrieval

21. National Center for Supercomputing Applications Allocation GridChem is in friendly user mode GridChem allocations are ready! Visit https://www.gridchem.org/allocations/policy.htmhttps://www.gridchem.org/allocations/policy.htm Simple one page submission Password is user generated ( with strong suggestions of the type) Registration of External allocations possible “Add Users” Facility Available for PI’s

22. National Center for Supercomputing Applications GridChem Client Launch

23. National Center for Supercomputing Applications GridChem Authentication Requires a GridChem Login

24. National Center for Supercomputing Applications GridChem Allocation Information

25. National Center for Supercomputing Applications User Preferences

26. National Center for Supercomputing Applications Creating Jobs

27. National Center for Supercomputing Applications GridChem Job Editor

28. National Center for Supercomputing Applications GridChem Job Editor Gamess Template

29. National Center for Supercomputing Applications GridChem Job Editor NWChem Template

30. National Center for Supercomputing Applications GridChem Nanocad Molecular Editor

31. National Center for Supercomputing Applications Molecular Editor Based Input

32. National Center for Supercomputing Applications GridChem Job Submission Job Object.

33. National Center for Supercomputing Applications Submit Jobs

34. National Center for Supercomputing Applications GridChem Job Management

35. National Center for Supercomputing Applications Job Status Information

36. National Center for Supercomputing Applications Monitor Output

37. National Center for Supercomputing Applications Post-Processing Lexical Analysis And Parsing Follows the progress of the calculation while it is still running or has completed. Plots the energy, gradient, etc versus iteration number. Displays the current (optimized) structure in the Molecular Editor

38. National Center for Supercomputing Applications Post ProcessingResults

39. National Center for Supercomputing Applications Allocations Existing allocations at various extant resources are supported Community allocation to reduce proposal writing/review “headaches” for already “funded” research.

40. National Center for Supercomputing Applications User/Community Support Support provided by distributed set of staff involved in the project - Chemists, Programmers, Systems Engineers Problems tracking through single mechanism - PCS Ticketing System https://www.gridchem.org/consult/ Online documentation to be provided on the CCG website - FAQs, Benchmarking Informations, Tips/Tricks etc..

41. National Center for Supercomputing Applications Training and Outreach Integration Develop modules on a set of topics –interface fundamentals (e.g., inputs, choice lists, controls, etc.) authentication/authorizationmolecular builder job managerresource management post-processingvisualization integration of additional applications Provide as workshops and seminars –5th Annual Computational Chemistry Conference at the UIUC, April 17-19, 2005 Annual updates –track advancements and additional technologies developed and integrate them into CCG

42. National Center for Supercomputing Applications Work In Progress New Resource Integration Easily manageable Resource Description Facility to add or remove resources and validation Software Provide Pre and Post Processing for additional Application Software Automated Distributed computing Metascheduling across Grid

43. National Center for Supercomputing Applications Applications Gamess NWChem MolPro Pre and Post Processing Support

44. National Center for Supercomputing Applications Post Processing Some example Visuals Arginine Gamess/6-31G* Total electronic density 2D - Slices

45. National Center for Supercomputing Applications Molecular Orbitals 2D

46. National Center for Supercomputing Applications 3D VRML Views

47. National Center for Supercomputing Applications Questions We would like to be responsive to community requests Source is OPEN. Contributions welcome! https://www.gridchem.org/software/software.htm