Efficient MD simulations at HPC2N

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.

THIS IS AN OLD COURSE AND EXAMPLE JOB SCRIPTS ARE NO LONGER VALID. THUS, THE ORIGINAL MATERIAL IS NO LONGER AVAILABLE FOR DOWNLOAD!

Updated material from a similar course given later can be found on the HPC2N Github page.

Topics to be covered are:

1. Performance analysis of different versions of the packages
2. Performance analysis on different architectures (CPU, GPU, KNL)
3. General recommendations when using plugins.

Agenda

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

The hands-on will be done on HPC2N's systems, so you will need to have an account at HPC2N and at SUPR (or create such accounts) in order to participate in that part.

Note: Participants are kindly asked to limit the use of fragrances due to perfume intolerance issues.  Thank you.

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: 21 February 2019, 09:00-12:00.

Location: MIT-Huset, room MC323 (Directions to MIT huset here).

Deadline for registration: 14 February 2019.

Please register using this form. All fields marked with * are mandatory.