A Case Study: CSEOnline with Thailand National Grid - PowerPoint PPT Presentation
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Title: 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.
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