VASP best practices (LiU February 2015)
From SNIC Documentation
|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|
|Friday, February 6|
|09.15-10.00||Introduction to NSC and general aspects of running DFT codes on supercomputers.|
|10.30-11.00||Influential VASP settings|
|11.15-12.00||VASP in parallel - special focus on PDC's new Cray system "Beskow"|
- Recent developments at NSC. New clusters, user documentation.
- Parallel efficiency and running economically
- Out of memory issues
- NCORE/NPAR - band parallelization
- KPAR - k-point parallelization
- NSIM etc.
- Running big VASP calculations in parallel
- Case studies from Beskow and Triolith
Much of the information given is available in written form on Peter Larsson's web page at NSC.
Lecture room Planck in the Physics Building.