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 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:
- Parallel efficiency and running economically
- Out of memory
- 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
Trainer
The seminar is given by Peter Larsson from NSC
Venue
Lecture room Å80101 at the Ångström Laboratory
