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events:2019_cp2k_workshop_ghent:index [2019/03/06 12:24] – created tmuellerevents:2019_cp2k_workshop_ghent:index [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 ====== Introduction to CP2K ====== ====== Introduction to CP2K ======
  
-Material from the CP2K Summer School held at the [[https://www.hartree.stfc.ac.uk/Pages/home.aspx|Hartree Centre]], STFC Daresbury, 19th-22nd June 2018 is listed below. +Material from the CP2K Workshop held at the [[https://www.ugent.be/hpc/en/training/materials/2019/cp2k|High Performance Computing Infrastructure Center]], Ghent University, 11th-13th March 2019 is listed below.
- +
-Group photo (click for full-size): {{events:2018_summer_school:group.jpg?300}}+
  
 +https://www.ugent.be/hpc/en/training/materials/2019/cp2k
 ===== Agenda & Slides ===== ===== Agenda & Slides =====
  
- Tues 19th June + Monday 11th March 
-  * 12.00-13.30: Arrival & Registration +  * 9.30-10.00: Arrival and Registration 
-  * 13.30-15.00: Introduction to CP2K, Setting up computer accounts - Iain Bethune +  * 10.00-11.30: Gaussian and Plane Waves Method - Juerg Hutter {{ :events:2019_ghent:gpw.pdf |Slides}} 
-    * {{events:2018_summer_school:cp2k_intro.pdf|Introduction and Overview of CP2K}} +  * 11.30-11.45: Coffee Break 
-    * {{events:2018_summer_school:cp2k_accounts.pdf|Setting up computer accounts}} +  * 11.45-13.00: Ab initio Molecular Dynamics - Juerg Hutter {{ :events:2019_ghent:bomd.pdf |Slides}} 
-  * 15.00-15.30: Coffee Break +  * 13.00-14.00: Lunch Break 
-  * 15.30-17.00: Running CP2K calculations, Intro to Exercises - Iain Bethune +  * 14.00-17.00: Running CP2K calculations 
-    * {{events:2018_summer_school:running_cp2k_calculations.pdf|Running CP2K Calculations}} +                   * CP2K Input Basics {{ :events:2019_ghent:cp2k_basics.pdf |Slides}} 
-    * {{events:2018_summer_school:cp2k_exercises.pdf|Introduction to Exercises}} +                   * Exercises {{ :events:2019_ghent:exercises.pdf |Slides}} 
- +               
- + Tuesday 12th March 
- Wed 20th June +  * 9.00-10.30:  Gaussian and Augmented Plane Waves Method and Electronic Structure Properties - Marcella Iannuzzi
-  * 9.00-10.30: Gaussian and (Augmented) Plane Waves Method - Matt Watkins +
-    * [[https://mattatlincoln.github.io/talks/cp2k_summerschool_2016/#/|Slides]] +
-    * [[events:2016_summer_school:GPW|Notes]]+
   * 10.30-11.00: Coffee Break   * 10.30-11.00: Coffee Break
-  * 11.00-12.00: SCF Methods - Diagonalisation & Orbital Transformation - Matt Watkins +  * 11.00-12.30: Hybrid Functionals, ADMM - Matt Watkins [[https://mattatlincoln.github.io/talks/GhentWorkshop/#/|Interactive Slides]] {{ :events:2019_ghent:admm.pdf |Slides}} [[https://www.youtube.com/watch?v=snG4fbpI0_g&list=PLrmNhuZo9sgYJqeTWUhdhtYu3Ol988prg&index=6&t=0s |Video]] 
-    * [[https://mattatlincoln.github.io/talks/cp2k_summerschool_2018/index.html#/|Slides]] +  * 12.30-14.00: Lunch Break 
-    * {{events:2016_summer_school:20160824_SCF.pdf|Detailed notes}} +  * 14.00-17.00: Running CP2K calculations
-  * 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: {{events:2018_summer_school:cp2k_moving_atoms.pdf|Moving atoms - AIMD, geometry optimisation}} - Iain Bethune+
  
-Thu 21st June + Wednesday 13th March 
-  * 9.00-10.30: {{events:2018_summer_school:cp2k-uk-stfc-june-2018-sanliang-ling.pdf|Hybrid Functionals/ADMM & Dispersion Corrections}} - Sanliang Ling+  * 9.00-10.30: Metadynamics, NEB Methods - Marcella Iannuzzi
   * 10.30-11.00: Coffee Break   * 10.30-11.00: Coffee Break
-  * 11.00-12.00: Parallel Performance +  * 11.00-12.30: Parallelization, Automatization, Input Magic - Tiziano Mueller {{ :events:2019_ghent:automation.pdf |Slides}} 
-    * {{events:2018_summer_school:cp2k_parallel.pdf|Parallel Performance}} - Iain Bethune +  * 12.30-14.00: Lunch Break 
-    * {{events:2018_summer_school:archer-prace-hpce.pdf|ARCHER, PRACE & HPC Europa}} - Arno Proeme +  * 14.00-17.00: Running CP2K calculations
-  * 12.00-13.00: Lunch Break +
-  * 13.00-15.00: {{events:2018_summer_school:building_cp2k.pdf|Building CP2K}} (optional) - Iain Bethune  +
-  * 15.00-15.30: Coffee Break +
-  * 15.30-17.00: {{events:2018_summer_school:cp2k-workshop-benoit.pdf|Vibrational Analysis}} - David Benoit +
- +
-  * 19.30: Dinner at [[https://www.chefandbrewer.com/pubs/cheshire/ring-o-bells/|Ring O' Bells]], Daresbury Village ({{ringobellsmenu.pdf|Menu}}, [[https://goo.gl/forms/kmvQRKOuZLHRosPj2|Selection form]]), {{direct_route.pdf|Direct Route}}, {{scenic_route.pdf|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 ===== ===== Exercises =====
  
-  * {{events:2016_summer_school:archerQuickReference.pdf|ARCHER Quick Reference Sheet}} 
-  * {{events:2018_summer_school:archer.pdf|Instructions for running Parallel Jobs on ARCHER}} 
  
-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.+Some of the exercises below have instructions on how to run on specific machines - please ignore them and follow the instructions for running on the local infrastructure, or your own machine.
  
 ===Introductory exercises:=== ===Introductory exercises:===
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   * [[exercises:2016_summer_school:qmmm|QMMM using GEEP]]   * [[exercises:2016_summer_school:qmmm|QMMM using GEEP]]
   * [[exercises:2016_summer_school:excited|Excited States]]   * [[exercises:2016_summer_school:excited|Excited States]]
 +  * [[exercises:2018_uzh_cmest:phonon_calculation|Phonon calculation of bulk silicon with Phonopy]]
  
 ===Extended exercises:=== ===Extended exercises:===
events/2019_cp2k_workshop_ghent/index.1551875068.txt.gz · Last modified: 2020/08/21 10:14 (external edit)