VASP best practices (LiU February 2015)

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Name VASP best practices (LiU February 2015)
Description Seminar on running VASP efficiently at Triolith and Beskow (the new Cray XC-40 at PDC)
Type of event Seminar
Location Linköping
Start date 2015-02-06
End date 2015-02-06

Seminar overview

Friday, February 6
09.15-10.00 Introduction to NSC and general aspects of running DFT codes on supercomputers.
10.00-10.30 Coffee break
10.30-11.00 Influential VASP settings
11.15-12.00 VASP in parallel - special focus on PDC's new Cray system "Beskow"

Session 1:

  1. Recent developments at NSC. New clusters, user documentation.
  2. Parallel efficiency and running economically
  3. Out of memory issues

Session 2:

  1. NCORE/NPAR - band parallelization
  2. KPAR - k-point parallelization
  3. NSIM etc.

Session 3:

  1. Running big VASP calculations in parallel
  2. Case studies from Beskow and Triolith
  3. Discussions/Q&A

Much of the information given is available in written form on Peter Larsson's web page at NSC.


The seminar is given by Peter Larsson from NSC.


Lecture room Planck in the Physics Building.