PRACTICAL: QM/MM simulations with CP2K

Overview

Teaching: 10 min
Exercises: 50 min

Questions

• How can using MPI+OpenMP benefit the performance of an application?

• Why is profiling code useful?

• What are communication overheads and how these might change on different numbers of processes or threads?

Objectives

• Run CP2K on multiple nodes with MPI+OpenMP

• Understand the profiling report and what this can tell us about an application

Instructions

You can find the instructions for this practical session here.

Introductory slides

You can find the introduction to this practical session here.

Key Points

• It can be benefical to the performance to use MPI+OpenMP