The EaStCHEM Research Computing Facility: Enabling grids for non-computational researchers

1. The EaStCHEM Research Computing Facility: Enabling grids for non-computational researchers Andrew Turner, Herbert Früchtl, Paul Madden

2. Thanks to… • edikt2 • Edinburgh Compute and Data Facility (ECDF) • Steve Thorn • National e-Science Centre (NeSC) • Jano van Hemert • Guinea pigs in Edinburgh and St. Andrews • Karen Johnston, Will O’Neill, Derek Wann • Sharon Ashbrook

3. What is the Research Computing Facility? • Created in 4th quarter 2006 within EaStCHEM. • Aims: • Enable routine use of computational chemistry in general EaStCHEM research. • Raise awareness of HPC and grid. • Increase collaboration between researchers. • Currently ~150 users • ~100 non-computational

4. What is the Research Computing Facility? • Two Research Computing Officers embedded in research schools: • Two HPC facilities for use of both computational and experimental researchers. • Wiki accessible to all users. Sense of ownership by users

5. Barriers to using grid tools Dedicated on-site support Ignorance Unaware of benefits of computational chemistry Unaware of benefits of grid computing Lack of Skills No training in computational chemistry No training in HPC No training in grid computing Lack of Support No one to answer questions and queries General institutional helpdesks lack required expertise No advice or consultancy available Complexity of Interface Interfaces do not help novice users Cryptic error messages Flexible, but steep learning curve

6. Ignorance Raise awareness and provide information • Publicise in a variety of ways • Posters around departments • Presentations at departmental seminars and conferences • Consultancy – How can it help me? • Word of mouth Get them young!

7. 1 – 3 Progress/ training meeting Initial meeting User Final meeting and write up Requested meeting User Lack of skills Range of training strategies • One-to-one training • Focus on particular research problem. • Formal teaching • Lecture courses covering wide area • Workshops focusing in specific areas • Self-taught through online material. • Promote external courses and workshops (EPCC, etc.). • As time passes, skills diffuse through school.

8. Lack of support Dedicated support structure • Helpdesk coving RCF services: • Computational chemistry software and theory • High performance computing • Grid services • Wiki allows for self help and posting of solutions • Refer specific problems to problems to experts within or outwith EaStCHEM • Help with writing grant applications and presenting results.

9. Complexity of interfaces Design simple interfaces for common tasks • Command line: • Tools to submit computational chemistry jobs. • Web interface: • To allow submission, monitoring and retrieval of jobs. • Must preserve flexibility for experienced users. • Still be able to submit in traditional ways

10. Software Submission Package • Simple way for inexperienced users to access complex batch submission system and use Grid middleware. • Simple command line interface • Automatically build submission scripts for variety of codes • Access to information about codes, hosts and batch systems • Common syntax for different codes, local and grid jobs cpmdsub –np 16 –q parallel.q –t 48my_job g03sub –np 8 –q fat.q –t 24 -h burke.st-and.ac.ukmy_job

11. Web Portal • Generic portals are no improvement on Linux command line – do not remove any complexity. • Custom portals require large amounts of development and expertise in Java portlet programming. • Use RAPID system from NeSC • Quickly develop working custom portlets. • Can easily be changed or extended.

12. Web Portal

13. Summary and Future Work • Key is having dedicated support on site. • Simple interfaces can provide a way in for inexperienced users. • Work with RAPID developers to include further features. • Test current portal with users and get feedback. • Broaden web interface to other codes. http://www.eastchem.ac.uk/rcf