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 the EuroHPC LEONARDO clusters. Parts of the seminars (to be made available for download) can also be of interest for advanced users. A previous workshop was given in 2023.

The corresponding course page at ENCCS, also including EMTO workshop and the page with hands-on materials

Place: Online via Zoom
Time: 17-18th April 2024

»> 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

Registraion is handled by ENCCS. Register there 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 Leonardo cluster
Q&A

Tentative schedule

The online workshop takes place 17-18th April 2024, 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.

Wednesday 17th 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

Thursday 18th 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 will be available on the ENCCS workshop page for the materials, including description on using common tools on the HPC systems.

The .pdfs of the presentations will also be available here below.

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 LEONARDO will be 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 Yonglei Wang (ENCCS/NSC), with helpers Diana Iusan (UPPMAX), Pavlin Mitev (UPPMAX), Wei Li (ENCCS/NSC), Qiang Li (ENCCS/NSC) and Luis Casillas Trujillo (NSC).

Venue

Online seminar via Zoom using an online document for questions.

General contact

For registration handling, refer to ENCCS course page.

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