VASP best practices (NSC-UPPMAX January 2015)

From SNIC Documentation
Jump to: navigation, search
Name VASP best practices (NSC-UPPMAX January 2015)
Description Seminar on running VASP efficiently at Triolith and Beskow (the new Cray XC-40 at PDC)
Type of event Seminar
Location Uppsala
Start date 2015-01-15
End date 2015-01-15

Seminar overview

Thursday, January 15
13.15-14.00 General performance aspects of DFT codes
14.15-15.00 Influential VASP settings
15.00-15.30 Coffee break
15.30-16.30 VASP in parallel - special focus on PDC's new Cray system
16.30-17.00 Discussions/Q&A

Lecture 1:

  1. Parallel efficiency and running economically
  2. Out of memory
  3. Typical bottlenecks for DFT codes and what it means when choosing hardware

Lecture 2: NPAR, NSIM, KPAR etc

Lecture 3: Running big VASP calculations in parallel, some case studies from Beskow and Triolith


The seminar is given by Peter Larsson from NSC


Lecture room Å80101 at the Ångström Laboratory