VASP best practices (LiU February 2015)
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| Name | VASP best practices (LiU February 2015) |
|---|---|
| Description | Seminar on running VASP efficiently at Triolith and Beskow (the new Cray XC-40 at PDC) |
| Type of event | Seminar |
| Location | Linköping |
| Start date | 2015-02-06 |
| End date | 2015-02-06 |
Seminar overview
| Thursday, January 15 | |
|---|---|
| 09.15-10.00 | Introduction to NSC and general aspects of running DFT codes on supercomputers. |
| 10.00-10.30 | Coffee break |
| 10.30-11.00 | Influential VASP settings |
| 11.15-12.00 | VASP in parallel - special focus on PDC's new Cray system "Beskow" |
Session 1:
- Recent developments at NSC. New clusters, user documentation.
- Parallel efficiency and running economically
- Out of memory issues
Session 2:
- NCORE/NPAR - band parallelization
- KPAR - k-point parallelization
- NSIM etc.
Session 3:
- Running big VASP calculations in parallel
- Case studies from Beskow and Triolith
- Discussions/Q&A
Much of the information given is available in written form on Peter Larsson's web page at NSC.
Trainer
The seminar is given by Peter Larsson from NSC.
Venue
Lecture room Planck in the Physics Building.
