VASP best practices (NSC-UPPMAX January 2015)

Name	VASP best practices (NSC-UPPMAX January 2015)
Description	Seminar on running VASP efficiently at Triolith and Beskow (the new Cray XC40 at PDC)
Type of event	Seminar
Location	Uppsala
Start date	2015-01-15
End date	2015-01-15

Seminar overview

Schedule

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/NCORE etc

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

Trainer

The seminar is given by Peter Larsson from NSC

Venue

Lecture room Å80101 at the Ångström Laboratory