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Category: List of Bases 2013 2013 ICTP activities in Trieste ICTP activities in Trieste
Session Menu
lecture

Start Time:

11 March 2013 at 08:30

Ends On:

28 March 2013

Location:

Trieste - Italy

Venue:

AGH Infolab.

Organizer(s):

P. Giannozzi, I. Girotto, D. Grellscheid, A. Kohlmeyer, C. Onime, U. Singe, P. Umari

Description:

Activity Secretariat:
The Abdus Salam International Centre for Theoretical Physics
Mrs. R. del Rio

Strada Costiera 11 
I-34151
Trieste
Italy

Telefax: +39-040-22407396 
Telephone: +39-040-2240396


smr2503@ictp.it

Deadline for requesting participation:
6 JANUARY 2013

Material:

no notes available

08:30
10:00
Registration and Administrative formalities
01h30'
10:00
10:30
Workshop Overview
30'
I. Girotto
10:30
11:00
Coffee break
30'
11:00
11:45
Software Development Basics
45'
A. Kohlmeyer
11:45
12:30
Python: Concepts and Design
45'
D. Grellscheid
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on: Python, the Hard Way
02h00'
D. Grellscheid & S. Brown
16:00
16:30
Coffee break
30'
16:30
19:00
Hands-on: Python, the Hard Way
02h30'
D. Grellscheid & S. Brown
19:00
20:00
Dinner break
01h00'
20:00
20:45
Informal discussion session
45'
08:45
09:00
Day 1 Recap
15'
09:00
10:30
Concepts of Object Oriented Programming
01h30'
A. Kohlmeyer
10:30
11:00
Coffee break
30'
11:00
11:30
The Numpy and Scipy Python Modules
30'
S. Brown
11:30
12:30
Object Oriented Programming in Python
01h00'
D. Grellscheid
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on: OO Python Programming Examples
02h00'
A. Kohlmeyer
16:00
16:30
Coffee break
30'
16:30
19:00
Hands-on: Using Numpy/Scipy in Python (performance vs. Self-written Matrix class)
02h30'
S. Brown
19:00
22:00
Dinner Reception
03h00'
08:45
09:00
Day 2 Recap
15'
09:00
10:30
Programming in C: Basic Syntax and Compilation
01h30'
S. Brown
10:30
11:00
Coffee break
30'
11:00
12:30
Linking with static and shared libraries using multiple programming languages
01h30'
A. Kohlmeyer
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on: Extending Python with C code
02h00'
S. Brown
16:00
16:30
Coffee break
30'
16:30
19:00
Hands-on: Multi-language programming
02h30'
A. Kohlmeyer
19:00
20:00
Dinner break
01h00'
20:00
20:45
Informal discussion session
45'
08:45
09:00
Day 3 Recap
15'
09:00
10:30
Ways to Optimize Software
01h30'
S. Brown
10:30
11:00
Coffee break
30'
11:00
12:30
Tools for Debugging and Profiling
01h30'
A. Kohlmeyer
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on: Introduction to OpenMP and threaded libraries
02h00'
I. Girotto
16:00
16:30
Coffee break
30'
16:30
19:00
Hands-on: Debugging and Profiling
02h30'
A. Kohlmeyer
19:00
20:00
Dinner break
01h00'
20:00
20:45
Informal discussion session
45'
08:45
09:00
Day 4 Recap
15'
09:00
10:30
Modern Computer Architectures
01h30'
A. Kohlmeyer
10:30
11:00
Coffee break
30'
11:00
12:30
Writing Helpful Documentation for Users and Developers
01h30'
D. Grellscheid
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on: Memory Hierarchy and Optimization
02h00'
I. Girotto
16:00
16:30
Coffee break
30'
16:30
19:00
Hands-on: Floating-point Math and Accuracy
02h30'
A. Kohlmeyer
19:00
20:00
Dinner break
01h00'
20:00
20:45
Informal discussion session
45'
08:45
09:00
Day 5 Recap
15'
09:00
10:30
Introduction to OpenCL
01h30'
I. Girotto
10:30
11:00
Coffee break
30'
11:00
12:30
Hands-on: OpenCL Programming on CPUs and GPUs
01h30'
A. Kohlmeyer & I. Girotto
08:30
09:00
Week 1 Recap
30'
09:00
10:00
Modern Source Code Management
01h00'
D. Grellscheid
10:00
10:30
Introduction to Programming Projects
30'
S. Brown, I. Girotto, D. Grellscheid, A. Kohlmeyer
10:30
11:00
Coffee break
30'
11:00
12:30
Hands-on: Introduction to git, Set up Project repositories
01h30'
A. Kohlmeyer
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on: Work on Projects
02h00'
16:00
16:30
Coffee break
30'
16:30
19:00
Hands-on: Work on Projects
02h30'
19:00
20:00
Dinner break
01h00'
20:00
20:45
Informal discussion session
45'
08:45
09:00
Day 7 Recap
15'
09:00
10:30
Unit and Regression Testing
01h30'
A. Kohlmeyer & R. Houlihan
10:30
11:00
Coffee break
30'
11:00
12:30
Effective File I/O
01h30'
J. Biddiscombe
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on: Work on Projects
02h00'
16:00
16:30
Coffee break
30'
16:30
19:00
Hands-on: Work on Projects
02h30'
19:00
20:00
Dinner break
01h00'
20:00
20:45
Informal discussion session
45'
08:45
09:00
Day 8 Recap
15'
09:00
10:30
Best Practices by Example
01h30'
A. Kohlmeyer
10:30
11:00
Coffee break
30'
11:00
12:30
Project and Release Management
01h30'
P. Giannozzi - A. Kohlmeyer - D. Grellschied
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on: Work on Projects
02h00'
16:00
16:30
Coffee break
30'
16:30
19:00
Hands-on: Work on Projects
02h30'
19:00
20:00
Dinner break
01h00'
20:00
20:45
Informal discussion session
45'
08:45
09:00
Day 9 Recap
15'
09:00
10:00
Challenges of “Big Data”: Data handling at CERN
01h00'
D. Grellscheid
10:00
10:30
Panel Discussion on Licensing
30'
S. Brown - D. Grellscheid
10:30
11:00
Coffee break
30'
11:00
12:30
A guide to saving lives with computers
01h30'
S. Brown
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on: Work on Projects
02h00'
16:00
16:30
Coffee break
30'
16:30
19:00
Hands-on: Work on Projects
02h30'
19:00
20:00
Dinner break
01h00'
20:00
20:45
Informal discussion session
45'
08:45
09:00
Day 10 Recap
15'
09:00
09:30
Director perspective
30'
I. Girotto - A. Kohlmeyer - D. Grellscheid - S. Brown
09:30
10:30
Programming Project Presentations
01h00'
I. Girotto - A. Kohlmeyer - D. Grellscheid - S. Brown
10:30
11:00
Coffee break
30'
11:00
12:30
Programming Project Presentations, Handing out of Certificates
01h30'
I. Girotto - A. Kohlmeyer - D. Grellscheid - S. Brown
12:30
14:00
Lunch break
01h30'
14:00
16:00
Informal discussion session
02h00'
09:00
12:00
LAMMPS Workshop
03h00'
12:00
14:00
Lunch break
02h00'
14:00
17:00
LAMMPS Workshop
03h00'
08:30
09:00
Registration
30'
09:00
09:45
Introduction to the QE Package
45'
P. Giannozzi
09:45
10:30
QE Package Building: Make & Configure
45'
P. Giannozzi
10:30
11:00
Coffee break
30'
11:00
11:45
Software Framework, Modules and Parallel Layers
45'
S. De Gironcoli
11:45
12:30
Introduction to the main packages: Pwscf code structure, Phonon and CP. Overview of the Atomic Units
45'
S. De Gironcoli
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on 1: Introduction to Practical Sections. Basic Post-Processing in Quantum ESPRESSO.
02h00'
P. Umari
16:00
16:30
Coffee break
30'
16:30
18:00
Hands-on 2: Introduction to Practical Sections. Basic Post-Processing in Quantum ESPRESSO.
01h30'
P. Umari
09:00
10:30
PAW and Ultra-Soft Pseudopotentials
01h30'
S. De Gironcoli
10:30
11:00
Coffee break
30'
11:00
12:30
Description of the main trunks of the QE package: Projectors, Charge Density & Occupation of Kohn-Sham states
01h30'
S. De Gironcoli
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on 1: Ultra-Soft Pseudopotential
02h00'
P. Umari
16:00
16:30
Coffee break
30'
16:30
18:00
Hands-on 2: Ultra-Soft Pseudopotential
01h30'
P. Umari
09:00
10:30
QE-forge: Best-Practise and Methodology
01h30'
P. Giannozzi
10:30
11:00
Coffee break
30'
11:00
12:30
Hamiltonian Matrix and Calculation of Potential
01h30'
S. De Gironcoli
12:30
14:00
Lunch break
01h30'
14:00
16:00
Hands-on: Hamiltonian Matrix application – the h_psi function
02h00'
P. Umari
16:00
16:30
Coffee break
30'
16:30
18:00
Hands-on: Hamiltonian Matrix application – the h_psi function
01h30'
P. Umari
09:00
10:30
LDA+U Implementation and Atomic Wavefunctions
01h30'
E. Kucukbenli
10:30
11:00
Coffee break
30'
11:00
12:30
Large Scale Parallelism: the Car-Parrinello code
01h30'
C. Cavazzoni
12:30
14:00
Lunch break
01h30'
14:00
16:00
The Phonon Package
02h00'
A. Dal Corso
16:00
16:30
Coffee break
30'
16:30
18:00
The QE-GPU Package
01h30'
I. Girotto
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