This workshop is specifically aimed at running the LAMMPS software on an HPC system. You may be running LAMMPS on either a desktop, laptop or already on an HPC system, however ineffective use of LAMMPS can lead to running jobs for (far) longer than necessary. Configuring LAMMPS to use an HPC system effectively can speed up your LAMMPS simulations significantly and vastly improve it’s performance. We aim to cover how to do this in this workshop.
Some questions that you may ask yourself are;
- What is meant by the term performance in relation to piece of software?
- How do I measure performance?
- How can I know the expected performance of a piece of software?
- How do I compare LAMMPS running on my HPC to its expected performance?
- If software performance is not optimal in my system, is there something that can I do to accelerate it?
If you have asked the any of above questions, then you might be a good candidate for taking this course.
An HPC system is a complex computing platform that usually has several hardware components. Terms that might be familiar are CPU, RAM and GPU since you can find these in your own laptop or server. There are other commonly used terms such as “shared memory”, “distributed computing”, “accelerator”, “interconnect” and “high performance storage” that may be a little less familiar. In this course we will try to cover the subset of these that are relevant to your use case with LAMMPS.
On any HPC system with a variety of hardware components, software performance will vary depending on what components it is using, and how optimized the code is for those components. There are usually no such complications on a standard desktop or laptop, running on an HPC is very, very different.
- This is the draft HPC Carpentry release. Comments and feedback are welcome.
- Basic experience with working on an HPC system is required. If you are new to these these types of systems we recommend participants to go through the Introduction to High-Performance Computing from HPC Carpentry.
- You should be familiar with working with LAMMPS, have a basic understanding of its input files and be able to run a LAMMPS simulation.