VASP best practices workshop

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 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 or MeluXina clusters (changed from LUMI due to maintenance). Parts of the seminars (to be made available for download) can also be of interest for advanced users. A previous workshop was given in 2022.

The corresponding course page at ENCCS and the page with hands-on materials

Place: Online via Zoom
Time: 4-5th April 2023

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

Prerequisites

Basic experience with using the command line in a Linux/Unix environment.

Registration

Register for the half-day (seminars) or full day (seminars + hands-on) until 31st March, using this link.

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 cluster
• Q&A

Tentative schedule

The online workshop takes place 4-5th April 2023, 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 4th April
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 5th April
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

Materials for the seminars and hands-on sessions are at the moment found on the ENCCS workshop page for the materials, including description on using common tools on the HPC systems and how VASP was compiled.

Seminars

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

Hands-on sessions

The examples for Tetralith and MeluXina are found on the ENCCS workshop page for the materials. Also refer to the quick guide for working on Tetralith.

Notes

TBA

Organization

Weine Olovsson (NSC) and Thor Wikfeldt (ENCCS), with helpers Diana Iusan (UPPMAX), Pavlin Mitev (UPPMAX), Luis Casillas Trujillo (NSC) and Qiang Li (ENCCS).

Venue

Online seminar via Zoom using an online document for questions.

General contact

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