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
| 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:
- parallel efficiency and running economically
- out of memory
- 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
Venue
Lecture room Å80101 at the Ångström Laboratory
