Introduction
In this 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, NSC, Linköping University. Parts of the presentations (to be made available for download) can also be of interest for advanced users.
For workshop materials and more info, check the event page at NSC (in future moved to here).
The seminars will cover the following topics:
- 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
Registration (18 Sep - 12 Oct)
The number of hands-on participants are limited to ca. 30, but it will still be possible to follow seminars (arbitrary limit set to 90) and be put on a waiting list for hands-on access. Instructions for how to set up an account at Tetralith will be sent out in good time before the workshop.
Tentative Schedule
The workshop days 19-20th Oct are split into seminars before lunch and hands-on sessions after lunch. There will also be breaks. The guided hands-on sessions will be led by instructors.
Monday 19th Oct
10:00 Seminar, introduction + theory
11:00 Seminar, basics
12:00 Lunch
13:00 Hands-on session (guided)
15:00 Hands-on session (open)
17:00 End of day
Tuesday 20th Oct
10:00 Seminar, further topics
11:00 Seminar, cont.
12:00 Lunch
13:00 Hands-on session (guided)
15:00 Hands-on session (open)
17:00 End of workshop, closing
Materials
The materials for the workshop will be put up at the corresponding event page at NSC. For reference in the future, check under NSC past events.
Venue
Online via Zoom. Links and instructions for the workshop will be sent via email.
Organizers
Weine Olovsson, with helpers Diana Iusan (UPPMAX), Peter Kjellström and Hamish Struthers.
