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 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

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

IgnoranceUnaware of benefits of

computational chemistry

Unaware of benefits of grid computing

Barriers to using grid tools

Lack of SkillsNo training in computational

chemistry

No training in HPC

No training in grid computing

Lack of SupportNo one to answer questions and

queries

General institutional helpdesks lack required expertise

No advice or consultancy available

Complexity of InterfaceInterfaces 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 meetin

g

UserProgress/ 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.

http://www.eastchem.ac.uk/rcf