Hands on Training School on Molecular and Material Science GRID Applications | (smr 2201) (29 March 2010

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Hands on Training School on Molecular and Material Science GRID Applications | (smr 2201)

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Monday, 29 March 2010

08:30 - 09:30 Registration and Administrative Formalities
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Office no. 4, Adriatico Guest House, Lower Level 1
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Location: Adriatico Guest House (Lower Level 1)
- 08:30 Registration and Administrative Formalities 1h0'

09:30 - 10:15 Introduction to the School and to GRID computing

09:30 Introduction to the School and to GRID computing 45'

Speaker:	S.Cozzini (Democritos and Sissa/eLab, Trieste, Italy)
Material:	slides

10:15 - 11:00 From EGEE to EGI and the role of specialized support centres

10:15 From EGEE to EGI and the role of specialized support centres 45'

Speaker:	A.Lagana (University of Perugia, Italy)
Material:	slides

11:00 - 11:30 Coffee break
- 11:00 Coffee break 30'

11:30 - 12:15 Material Science applications on the GRID within EU-IndiaGrid project

11:30 Material Science applications on the GRID within EU-IndiaGrid project 45'

Speaker:	S. Blundell (CEA Grenoble, France)
Material:	slides

12:15 - 13:00 Participants' short presentation

Each of the participants is requested to briefly (2/3 minutes 1/2 slides ) present the computational problem and/or application he/she would like to solve on the GRID.

12:15 Participants' short presentation 45'

13:00 - 14:30 Lunch
- 13:00 Lunch 1h30'
14:30 - 16:00 How to use GRID infrastructures (first part)
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Short presentations with interactive hands on sessions 
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- 14:30 How to use GRID infrastructures (first part) 1h30'
16:00 - 16:30 Coffee Break
- 16:00 Coffee Break 30'
16:30 - 19:00 How to use GRID infrastructures (second part)
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Short presentations with interactive hands on sessions 
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- 16:30 How to use GRID infrastructures (second part) 2h30'
  
  Speaker: elab team
19:00 - 21:00 School Welcome Reception

Location: Adriatico Guest House Cafeteria
- 19:00 School Welcome Reception 2h0'

Tuesday, 30 March 2010

09:00 - 09:45 Quantum chemistry calculations and the grid

09:00 Quantum chemistry calculations and the grid 45'

Speaker:	M. Sterzel (CSS Cyfronet, Krakow, Poland)
Material:	misc slides

09:45 - 10:30 Q5cost formats for quantum chemistry data
- 09:45 Q5cost formats for quantum chemistry data 45'
  
  Speaker: S. Evangelisti (Lab. de Chimie et Physique Quantiques, Toulouse, France)
10:30 - 11:00 Coffee Break
- 10:30 Coffee Break 30'

11:00 - 11:45 Quantum dynamics on the grid and D5 formats

11:00 Quantum dynamics on the grid and D5 formats 45'

Speaker:	S. Rampino (University of Perugia, Italy)
Material:	slides

11:45 - 12:30 Molecular dynamics on the Grid

11:45 Molecular dynamics on the Grid 45'

Speaker:	A. Costantini (University of Perugia, Italy)
Material:	slides

12:30 - 14:00 Lunch
- 12:30 Lunch 1h30'

14:00 - 14:45 How to port computational applications on the GRID

14:00 How to port computational applications on the GRID 45'

Speaker:	S.Cozzini (Democritos and Sissa/eLab, Trieste, Italy)
Material:	slides

14:45 - 16:00 Q5 tutorial
- 14:45 Q5 tutorial 1h15'
  
  Speaker: S. Evangelisti (Lab. de Chimie et Physique Quantiques, Toulouse, France)
16:00 - 16:30 Coffee Break
- 16:00 Coffee Break 30'

16:30 - 18:30 Lab session I

Participants are supposed to analyze the computational problem they want to solve on a grid infrastructure and start identifying the right techniques and tools to solve it.

16:30 Lab session I 2h0'

Wednesday, 31 March 2010

09:00 - 09:45 Cambridge experiences in material science within EU-IndiaGrid project
- 09:00 Cambridge experiences in material science within EU-IndiaGrid project 45'
  
  Speaker: P. Murray-Rust (Un. Cambridge, Dept. of Chemistry, Cambridge, U.K.)

09:45 - 10:30 Phonon calculation using Q/E suite on the GRID

09:45 Phonon calculation using Q/E suite on the GRID 45'

Speaker:	Paolo Giannozzi (University of Udine and Democritos, Italy)
Material:	slides

10:30 - 11:00 Coffee Break
- 10:30 Coffee Break 30'

11:00 - 11:45 Quantum-Espresso package and tools for materials science applications

11:00 Quantum-Espresso package and tools for materials science applications 45'

Speaker:	Layla Martin-Samos (Democritos, Trieste, Italy)
Material:	slides

11:45 - 12:30 Enea experiences on material science

11:45 Enea experiences on material science 45'

Speaker:	M. Celino (ENEA - Cre Casaccia, Roma, Italy)
Material:	slides

12:30 - 14:00 Lunch Break
- 12:30 Lunch Break 1h30'

14:00 - 16:00 Lab session II

Participants are working on their own specific problems with the help of tutors

14:00 Lab session II 2h0'

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

16:30 - 18:30 Lab Session III

Participants are working on their own specific problems with the help of tutors

16:30 Lab Session III 2h0'

Thursday, 1 April 2010
- 08:00 - 09:00 Lab Session IV
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Participants are supposed to complete their own work and prepare a short presentation for the final sessions 
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  - 08:00 Lab Session IV 1h0'
- 09:00 - 10:00 Presentations by participants
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Each participant (or group of participants) will present the activities they were able to perform during the training
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  - 09:00 Presentations by participants 1h0'
- 10:00 - 10:30 g3utils demo
  - 10:00 g3utils demo 30'
    
    Speaker: Sergio Maffioletti (UZH Zurich)
- 10:30 - 11:00 Coffee Break
  - 10:30 Coffee Break 30'
- 11:00 - 11:10 Wrap-UP session
  - 11:00 Wrap-UP session 10'
    
    Speaker: Stefano Cozzini