VASP best practices (NSC-UPPMAX January 2015)

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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

Tentative schedule
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 will cover:

1) parallel efficiency and running economically 2) out of memory 3) 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


The seminar is given by Peter Larsson from NSC


Lecture room Å80101 at the Ångström Laboratory