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

Material Package

Added Since

Include only attachments uploaded after this date

Include*

Everything

Specific sessions

Specific days

Sessions*

Atomic Simulation Environment

Overview of electronic structure calculation packages (CP2K, QuantumEspresso) and introduction to exercises

Practical session on DL_POLY & Gromacs: Free-form tutorial with example calculations, scalability tests, performance considerations, suggestions for development, etc.

Electronic poster session

Practical session on CP2K, QuantumEspresso: Free-form tutorial with example calculations, scalability tests, performance considerations, suggestions for development, etc.

Introduction to parallel programming concepts

Welcome and opening (PRACE & E-CAM)

MPI overview

OpenMP overview

Science & HPC challenges talk by Erik Lindahl

Numerical libraries

Overview of classical molecular dynamics packages (DL_POLY, Gromacs) and introduction to exercises

Science & HPC Challenge talk by Emilio Artacho

Include materials from selected sessions

Events scheduled on*

5/16/16

5/17/16

5/18/16

5/19/16

5/20/16

Include materials from sessions/contributions scheduled on the selected dates