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VASP best practices workshop

April 4 @ 10:00 – April 5 @ 17:00 CEST

About

In this NSC NAISS-ENCCS workshop, including seminars and hands-on sessions, we will consider how to run the Vienna Ab-initio Simulation Package (VASP) efficiently on supercomputers. The workshop is mostly suitable for beginners and intermediate users at different stages and the focus will be on best practices for running VASP calculations. The hands-on part will be done at the Tetralith cluster in Sweden and EuroHPC JU Meluxina cluster. Parts of the seminars (to be made available for download) can also be of interest for advanced users.

Prerequisites

  • Basic experience with using the command line in a Linux/Unix environment
  • Useful but not necessary: basic knowledge of electronic structure theory and/or DFT

Registration

Please register for the half-day (seminars) or full day (seminars + hands-on) until 31st March using this link https://events.prace-ri.eu/event/1486/registrations/1099/.

Topics

The seminars include:

  • basic theory, DFT and PAW-method
  • general introduction to VASP, essential files and parameters, workflow
  • running VASP at HPC centers, CPUs and GPUs (examples from NAISS)
  • performance analysis
  • common issues
  • post-processing tools

The hands-on sessions include:

  • running VASP calculations step-by-step on the Tetralith or MeluXina
  • Q&A

Material

Materials for the seminars and hands-on sessions will be made available later.

Tentative Agenda

Breaks: Apart from the 1h lunch break for people joining the hands-on sessions, there will be 10-15 min breaks every hour.

Tuesday – 4 April 2023

Wednesday – 5 April 2023

Instructors

  • Weine Olovsson – Instructor (NSC)
  • Pavlin Mitev – Teaching assistant (Uppmax)
  • Diana Iusan – Teaching assistant (Uppmax)
  • Luis Casillas Trujillo – Teaching assistant (NSC)

Organization

This is event is organised by Weine Olovsson (NSC) and Thor Wikfeldt (ENCCS).

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This training is intended for users established in the European Union or a country associated with Horizon 2020. You can read more about the countries associated with Horizon2020 here https://ec.europa.eu/info/research-and-innovation/statistics/framework-programme-facts-and-figures/horizon-2020-country-profiles_en

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