events:2019_cp2k_workshop_ghent:index
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Introduction to CP2K
Material from the CP2K Workshop held at the High Performance Computing Infrastructure Center, Ghent University, 11th-13th March 2019 is listed below.
Agenda & Slides
Tues 19th June
- 12.00-13.30: Arrival & Registration
- 13.30-15.00: Introduction to CP2K, Setting up computer accounts - Iain Bethune
- 15.00-15.30: Coffee Break
- 15.30-17.00: Running CP2K calculations, Intro to Exercises - Iain Bethune
Wed 20th June
- 9.00-10.30: Gaussian and (Augmented) Plane Waves Method - Matt Watkins
- 10.30-11.00: Coffee Break
- 11.00-12.00: SCF Methods - Diagonalisation & Orbital Transformation - Matt Watkins
- 12.00-13.00: Lunch Break
- 13.00-15.00: Lightning talks and poster session
- 15.00-15.30: Coffee Break
- 15.30-17.00: Moving atoms - AIMD, geometry optimisation - Iain Bethune
Thu 21st June
- 9.00-10.30: Hybrid Functionals/ADMM & Dispersion Corrections - Sanliang Ling
- 10.30-11.00: Coffee Break
- 11.00-12.00: Parallel Performance
- Parallel Performance - Iain Bethune
- ARCHER, PRACE & HPC Europa - Arno Proeme
- 12.00-13.00: Lunch Break
- 13.00-15.00: Building CP2K (optional) - Iain Bethune
- 15.00-15.30: Coffee Break
- 15.30-17.00: Vibrational Analysis - David Benoit
- 19.30: Dinner at Ring O' Bells, Daresbury Village (Menu, Selection form), Direct Route, Scenic Route
Fri 22nd June
- 9.00-10.30: Exercises
- 10.30-11.00: Coffee Break
- 11.00-12.00: Exercises
- 12.00: Lunch and depart
Exercises
Some of the exercises below have instructions on how to run on other machines - please ignore them and follow the instructions for running on ARCHER, or your own machine.
Introductory exercises:
Intermediate exercises:
Extended exercises:
events/2019_cp2k_workshop_ghent/index.1551875677.txt.gz · Last modified: 2020/08/21 10:14 (external edit)