Summary and Schedule

This is a new lesson about using LAMMPS for DEM on an HPC system, built with The Carpentries Workbench.

	Setup Instructions	Download files required for the lesson
Duration: 00h 00m	1. Welcome	“What can I expect from this course?” “How will the course work and how will I get help?” “How can I give feedback to improve the course?”
Duration: 00h 10m	2. Connecting to ARCHER2 and transferring data	“How can I access ARCHER2 interactively?”
Duration: 00h 15m	3. An introduction to LAMMPS on ARCHER2	“What is LAMMPS?” “How do I run jobs in ARCHER2?”
Duration: 01h 00m	4. Setting up a simulation in LAMMPS	“How do we setup a simulation in LAMMPS?” “What do all the commands in the input file mean?”
Duration: 02h 00m	5. Understanding the logfile	“What information does LAMMPS print to screen/logfile?” “What does that information mean?”
Duration: 02h 30m	6. Advanced input and output commands	“How do I calculate a property every N time-steps?” “How do I write a calculated property to file?” “How can I use variables to make my input files easier to change?”
Duration: 03h 30m	7. Measuring and improving LAMMPS performance	“How can we improve the performance of LAMMPS?”
Duration: 04h 45m	8. Compiling LAMMPS	“How can I compile LAMMPS using CMake” “How do I build LAMMPS with its shared libraries?”
Duration: 05h 00m	9. Running LAMMPS through Python	“How can I run LAMMPS from within Python?”
Duration: 05h 30m	Finish

The actual schedule may vary slightly depending on the topics and exercises chosen by the instructor.

Data Sets

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We will only be using the exercises contained in the exercise folder on the github.

You can download the exercises directly on the command line (on an operating system that supports wget and tar) with:

wget -O - https://github.com/EPCCed/archer2-lammps-ccc-parasols/archive/main.tar.gz | tar -xz --strip=2 "archer2-lammps-ccc-parasols-main/exercises"

Software Setup

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Discussion

Details

We recommend the use of a *NIX system, such as any Linux distribution, or MacOS. If you have a windows laptop, consider installing Windows Subsystems for Linux – a Microsoft application that runs a Linux VM natively on Windows. Couple it with Windows Terminal for best results

Windows

Use WSL if possible, MobaXTerm as an alternative – although you might not be able to do the compilation exercise in that case

To install the Windows Terminal, search for “Windows Terminal” on the Microsoft Store App.

To install WSL, search for “Ubuntu 24.04” on the Microsoft Store App, and follow the instructions (you will need to run a command on the terminal and reboot your sytem).

In-detail instructions here.

MacOS

Use Terminal.app

Linux

Use any Terminal emulator.