Difference between revisions of "VASP best practices (NSC-UPPMAX January 2015)"
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{{training event info | {{training event info | ||
| − | |description=Seminar on running VASP efficiently at Triolith and Beskow (the new Cray | + | |description=Seminar on running VASP efficiently at Triolith and Beskow (the new Cray XC-40 at PDC) |
|fields=Computational materials science | |fields=Computational materials science | ||
|event type=Seminar | |event type=Seminar | ||
| Line 30: | Line 30: | ||
Lecture 1: | 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 | + | Lecture 2: NPAR, NSIM, KPAR etc |
| − | Lecture 3: Running big VASP calculations in parallel, some case studies from Beskow | + | Lecture 3: Running big VASP calculations in parallel, some case studies from Beskow and Triolith |
== Trainer == | == Trainer == | ||
| − | The seminar is given by [[User:Peter Larsson (NSC)|Peter Larsson]] | + | 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 | ||
Latest revision as of 10:05, 28 November 2014
| 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
