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

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

What is the Research Computing Facility? Created in 4 th 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

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

Ignorance Unaware of benefits of computational chemistry Unaware of benefits of grid computing Barriers to using grid tools 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 Dedicated on-site support

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

Lack of skills 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. Range of training strategies Initial meeting User Progress/ training meeting Requested meeting User Final meeting and write up 1  – 3 

Lack of support 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. Dedicated support structure

Complexity of interfaces 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 Design simple interfaces for common tasks

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 48 my_job g03sub –np 8 –q fat.q –t 24 -h burke.st-and.ac.uk my_job

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.

Web Portal

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.