Course: Efficient MD simulations at HPC2N, 2020-02-28

  • Posted on: 6 February 2020
  • By: bbrydsoe

Course: Efficient MD simulations at HPC2N

The aim of the course is to provide MD users with a set of best practices to improve the performance of their simulations. This will be accomplished by tuning the appropriate SLURM switches and flags proper to the MD packages.

Topics to be covered are:

  1. Performance analysis of different versions of the packages (AMBER, NAMD, GROMACS, LAMMPS)
  2. Performance analysis on different architectures (CPU, GPU, KNL)
  3. General recommendations when using plugins.
Coffee/tea will be provided.

Participation is free. Bring your laptop for the hands-on!

Requirements: A previous knowledge of the MD packages (at least the one(s) you are interested in) is required.

Instructors: Pedro Ojeda May

Time and date: 28 February 2020, 09:00-12:00.

Location: MIT-Huset, room MC305 (Directions to MIT huset here).

Deadline for registration: 21 February 2020.

Go here for more information and to register:

Updated: 2020-02-06, 16:10