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:
- Performance analysis of different versions of the packages
- Performance analysis on different architectures (CPU, GPU, KNL)
- General recommendations when using plugins.
Coffee/tea will be provided.