PRACE Spring School 2016 and E-CAM Tutorial on Molecular & Atomic Modelling

from Monday, 16 May 2016 (09:00) to Friday, 20 May 2016 (15:00)
Room E1.17/8, O'Brien Centre for Science, UCD, Dublin, Ireland

        : Sessions
    /     : Talks
        : Breaks
16 May 2016
17 May 2016
18 May 2016
19 May 2016
20 May 2016
AM
09:30
Welcome and opening (PRACE & E-CAM) (until 09:45) ()
09:45
Introduction to parallel programming concepts (until 10:30) ()
10:30 --- Tea/coffee ---
11:00
OpenMP overview (until 12:30) ()
09:30
MPI overview (until 11:00) ()
11:00 --- Tea/coffee ---
11:30
Numerical libraries (until 12:30) ()
09:30
Science & HPC challenges talk by Erik Lindahl (until 10:30) ()
10:30 --- Tea/coffee ---
11:00
Overview of classical molecular dynamics packages (DL_POLY, Gromacs) and introduction to exercises (until 12:30) ()
09:30
Science & HPC Challenge talk by Emilio Artacho (until 10:30) ()
10:30 --- Tea/coffee ---
11:00
Overview of electronic structure calculation packages (CP2K, QuantumEspresso) and introduction to exercises (until 12:30) ()
09:30
Atomic Simulation Environment (until 10:30) ()
10:30 --- Tea/coffee ---
11:00
Atomic Simulation Environment (until 12:30) ()
PM
12:30 --- Lunch ---
13:30
OpenMP overview (until 15:00) ()
15:00 --- Tea/coffee ---
15:30
MPI overview (until 17:00) ()
12:30 --- Lunch ---
13:30
Numerical libraries (until 15:00) ()
15:00 --- Tea/coffee ---
15:30
Electronic poster session (until 17:30) ()
12:30 --- Lunch ---
13:30
Practical session on DL_POLY & Gromacs: Free-form tutorial with example calculations, scalability tests, performance considerations, suggestions for development, etc. (until 15:00) (E1.17/8, E2.16/7)
15:00 --- Tea/coffee ---
15:30
Practical session on DL_POLY & Gromacs: Free-form tutorial with example calculations, scalability tests, performance considerations, suggestions for development, etc. (until 17:00) ()
12:30 --- Lunch ---
13:30
Practical session on CP2K, QuantumEspresso: Free-form tutorial with example calculations, scalability tests, performance considerations, suggestions for development, etc. (until 15:00) (E1.17/8, E2.16/7)
15:00 --- Tea/coffee ---
15:30
Practical session on CP2K, QuantumEspresso: Free-form tutorial with example calculations, scalability tests, performance considerations, suggestions for development, etc. (until 17:00) ()
12:30 --- Lunch ---
13:30
Atomic Simulation Environment (until 14:30) ()