A Case Study: CSEOnline with Thailand National Grid

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A Case Study CSE-Online with Thailand National
Grid
Workshop on Computational Chemistry, May 23-26,
2007, Ubon University
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What we have done

• Interfacing CSE-Online with Thailand National
  Grid Center (TNGC)
• Tasks done by TNGC (3 days)
• Update to Globus 4 WS
• Install application software
• Accept CSE-Online Certificate of Authority
• Tasks done by CSE-Online ( 5 days including
  debugging)
• Configure GSub (Grid Submission) tool to point to
  TNGC cluster for users from Thailand
• TNGC provided funding for Thai professors to
  visit Utah to learn CSE-Online.
• Prof. Siriporn Jungsuttiwong organized a workshop
  in Computation Chemistry to graduate students,
  researchers, and high-school teachers at the Ubon
  University with the funding support from TNGC
• Ubon University is at a remote North-East of
  Thailand. It has limited Internet connection and
  computing capabilities.
• Workshop schedule
• Day 1 (Full day)
• Introduction to Grid Computing with Thailand
  National Grid (Prof. Putchong Uthayopas)
• Introduction to CSE-Online (Prof. Thanh N.
  Truong)
• Introduction to Quantum Chemistry (Prof. Piti
  Treesukol)
• Applications to small molecules and
  nano-materials (Hand-on session)
• Day 2 (Full day)

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What we have learned

• It is possible to show the impact of your PRAGMA
  Grid computing infrastructure for chemistry
  education in your country
• Tasks need to be done by you
• Update to Globus 4 WS
• Install application software (using gfarm to
  enforce the same application stack)
• Accept CSE-Online Certificate of Authority issued
  by NCSA or issue a new PRAGMA CA.
• Tasks done by us
• Configure the new Resource Broker to point to
  each Grid node (1 hour task)
• New tasks
• Grid scheduler if running jobs across multiple
  Grid nodes.
• For optimal efficiency, the same operation model
  can be used. Local funding is needed to send one
  or two computational chemistry professors (senior
  researchers) to Utah to master CSE-Online then to
  organize workshops.
• We will be happy to help co-organizing workshops
  in computational chemistry in your country.
  Workshop materials have already been developed.
• Challenges
• User experience Apparent performance CPU x
  (Network bandwidth).
• Security PRAGMA clusters will not have secure
  shell running. Thus on-demand passing proxy to
  clients would pose a security risk to the
  resource providers.
• Grid authentication is very sensitive to the
  clock setting on the user computers.
• A new software architecture is required for
  CSE-Online science gateway to scale globally

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What we propose to do next

• Demonstrate that the TGNC/CSE-Online
  collaborative model can be implemented at other
  PRAGMA sites. Priority is given to the next
  two PRAGMA meeting hosts. Taiwan and Malaysia!?
  
• Setup a Science Gateway for the multi-national
  Avian Flu project to use CSE-Online for
  protein-ligand docking simulations with the
  University of Utah CHPC committed computing
  resources (10,000 SU per quarter). On average it
  takes about 3 mins per docking run. This gives
  about 200,000 AutoDock runs per quarter ? about
  200,000 leads. Will discuss more on this in the
  Bio-sciences working group.
• Collaborate with others to bring more
  applications into CSE-Online. TNGC is sending
  researchers to Utah to learn how to develop
  applications for CSE-Online.