Difference between revisions of "VASP best practices (NSC-UPPMAX January 2015)"

From SNIC Documentation
Jump to: navigation, search
(Trainer)
(Trainer)
Line 39: Line 39:
  
 
== Trainer ==
 
== Trainer ==
The seminar is given by [[User:Peter Larsson (NSC)|Peter Larsson]] from
+
The seminar is given by [[User:Peter Larsson (NSC)|Peter Larsson]] from [[NSC]]
  
 
== Venue ==
 
== Venue ==
 
Lecture room Å80101 at the Ångström Laboratory
 
Lecture room Å80101 at the Ångström Laboratory

Revision as of 20:47, 27 November 2014

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