VASP best practices workshop

In this NSC SNIC-PRACE 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 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. Parts of the seminars (to be made available for download) can also be of interest for advanced users. It will be similar to the previous event given in 2020.

Place: Online via Zoom
time: 22-23rd Feb 2022

>>> Have a look at the quick guide for working on Tetralith well before hands-on <<<

Registration

Register until 15th Feb at the corresponding PRACE training web page.

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 SNIC)
  • performance analysis
  • common issues
  • post-processing tools

The hands-on sessions include:

  • running VASP calculations step-by-step on the Tetralith cluster
  • using ThinLinc virtual desktop for login to Tetralith
  • Q&A

Tentative Schedule

The online workshop takes place 22-23rd Feb 2022, with seminars before lunch and hands-on sessions after lunch.

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

Tuesday 22nd Feb
10:00 -11:00 Introduction & Basic Theory
11:00 -12:00 VASP - Basics
12:00 -13:00 L u n c h
13:00 -15:00 Hands-on session (guided)
15:00 -17:00 Hands-on session

Wednesday 23rd Feb
10:00 -11:00 Running & Performance
11:00 -12:00 Cont., Utilities & Summary
12:00 -13:00 L u n c h
13:00 -15:00 Hands-on session (guided)
15:00 -17:00 Hands-on session

Material

Seminars

Seminar 1: Introduction & Basic Theory
Seminar 2: VASP - Basics
Seminar 3: Running & Performance
Seminar 4: Utilities & Summary

Hands-on sessions

Quick guide for working on Tetralith

For the hands-on sessions we will mainly use tutorials and examples from the VASP wiki, together with our own material. Adjustments are done for running on Tetralith, with changes and questions for the present workshop.

To be updated.

Notes

Notes from Q&A at the workshop will be linked here.

Organization

Weine Olovsson, with helpers Diana Iusan (UPPMAX), Pavlin Mitev (UPPMAX), and Hamish Struthers.

Venue

Online seminar via Zoom using an online document for questions, access links will be sent out to registered participants before the event.

General contact

Phone: +46 (0)73 461 8948 (Weine Olovsson)
E-mail: weiol@nsc.liu.se

User Area

User support

Guides, documentation and FAQ.

Getting access

Applying for projects and login accounts.

System status

Everything OK!

No reported problems

Self-service

SUPR
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