JOINT EU-IndiaGRID/CompChem GRID Tutorial on chemical and material science applications

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JOINT EU-IndiaGRID/CompChem GRID Tutorial on chemical and material science applications | (smr 2095)

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Monday, 15 September 2008

14:00 - 14:10 Introduction to the workshop
- 14:00 Introduction to the workshop 10'
  
  Speaker: Stefano Cozzini (CNR/INFM Democritos)
14:10 - 14:30 Self-presentation by participants
- 14:10 Self-presentation by participants 20'

14:30 - 15:00 introduction to grid computing

14:30 introduction to grid computing 30'

Speaker:	Stefano Cozzini
Material:	slides

15:00 - 15:50 introduction to gLite middleware

15:00 introduction to gLite middleware 50'

Speaker:	Stefano Cozzini (CNR/INFM Democritos)
Material:	slides

16:00 - 16:30 coffee break
- 16:00 coffee break 30'

16:30 - 19:00 Hands on session

Check-out this page: 

http://www.democritos.it/cluster-wiki/index.php/Training%40GridSeed

16:30 Hands on session 2h30'

Material: lecture notes

Tuesday, 16 September 2008

09:00 - 09:50 Porting experiences of computational applications on the Grid

09:00 Porting experiences of computational applications on the Grid 50'

Speaker:	Cal Loomis
Material:	slides

09:50 - 10:40 the Grid empowered molecular simulator GEMS

09:50 the Grid empowered molecular simulator GEMS 50'

Speaker:	Antonio Lagana' (University of Perugia)
Material:	slides

10:45 - 11:15 Tea&Coffe Break
- 10:45 Tea&Coffe Break 30'

11:15 - 12:05 Ab initio electronic structure calculations on the Grid

11:15 Ab initio electronic structure calculations on the Grid 50'

Speaker:	Mariuzs Sterzel
Material:	abstract misc

12:05 - 12:55 How to port computational applications on the GRID

12:05 How to port computational applications on the GRID 50'

Speaker:	Stefano Cozzini
Material:	slides

12:55 - 14:00 Lunch
- 12:55 Lunch 1h5'

14:00 - 14:40 XML formats for data

14:00 XML formats for data 40'

Speaker:	Stefano Evangelisti
Material:	slides

14:40 - 16:00 Guided Hands-on:

Review of the exercises proposed in day one
demo how to use smp resources on the grid

14:40 Guided Hands-on: 1h20'

Speaker:	Stefano Cozzini/Riccardo di Meo
Material:	web page

16:00 - 16:30 Tea&Coffee Break
- 16:00 Tea&Coffee Break 30'

16:30 - 19:00 free hands-on session

Participants are supposed to work on their own computational problems with the help of tutors

16:30 free hands-on session 2h30'

19:30 - 21:00 Conference Reception
- 19:30 Conference Reception 1h30'

Wednesday, 17 September 2008

09:00 - 09:50 Biased Exchanged Metadynamics and the GRID

09:00 Biased Exchanged Metadynamics and the GRID 50'

Speaker:	Fabio Pietrucci/ Riccardo di Meo (Sissa /EU-IndiaGrid project)
Material:	slides

09:50 - 10:40 Reactive scattering and molecular dynamics calculations

09:50 Reactive scattering and molecular dynamics calculations 50'

Speaker:	Alessandro Costantini (University of Perugia)
Material:	slides

10:45 - 11:15 Tea&Coffe Break
- 10:45 Tea&Coffe Break 30'

11:15 - 12:05 The Q/Espresso suite and the GRID

11:15 The Q/Espresso suite and the GRID 50'

Speaker:	Paolo Giannozzi (University of Udine and CNR/INFM Democritos)
Material:	slides

12:05 - 12:55 GRID Molecular Dynamics: A multiple shooting algorithm for an extended phase space sampling and long time dynamics
- 12:05 GRID Molecular Dynamics: A multiple shooting algorithm for an extended phase space sampling and long time dynamics 50'
  
  Speaker: S. Farantos
12:55 - 14:00 Lunch
- 12:55 Lunch 1h5'
14:00 - 16:00 Guided hands-on session
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Review of the work done the day before
Client/server architecture demo
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- 14:00 Guided hands-on session 2h0'
  
  Speaker: Stefano Cozzini/Riccardo di Meo
16:00 - 16:30 Tea&Coffee Break
- 16:00 Tea&Coffee Break 30'

16:30 - 19:00 Free Hands-on session

Participants are supposed to work on the grid-enabling procedure of their own problems

16:30 Free Hands-on session 2h30'

Thursday, 18 September 2008

09:00 - 09:50 Indian Grid experiences in Comp/Chem and material science

09:00 Indian Grid experiences in Comp/Chem and material science 50'

Speaker:	Bhalachandra Pujari (University of Pune)
Material:	slides

09:50 - 10:40 CSCS experience in computational chemistry and material science
- 09:50 CSCS experience in computational chemistry and material science 50'
  
  Speaker: Peter Kunszt (CSCS, Manno, Switzerland)
10:45 - 11:15 Tea&Coffee Break
- 10:45 Tea&Coffee Break 30'
11:15 - 12:45 Presentation from participants
- 11:15 Presentation from participants 1h30'
12:45 - 12:55 closing remarks
- 12:45 closing remarks 10'
  
  Speaker: Stefano Cozzini