CommunityData:Klone

Klone is the latest version of hyak, the UW super computing system. We will soon have a larger allocation of machines on Klone than on Mox. The Klone machines have 40 cores and either 384GB or 768GB of RAM.

New Container Setup
We will use multiple different singularity containers for different applications to avoid incidentally breaking existing versions of packages during upgrades. We want to containers that include "soft dependencies" that R or Python libraries might want.

We haven't built the containers yet, but let's start keeping track of dependencies that we'll need.

R

 * Node.js
 * graphviz

Python

 * spark

To make singularity transparent to users, we will use simple bash executables to alias popular commands. The list of commands to alias includes:


 * python
 * python3
 * R
 * Rscript
 * jupyter-console
 * jupyter-notebook

Questions for the group
What executable do you want in containers?

To make a new container alias
For example, let's say you want to make a command to run  for interactive python work and let's say you know that you want to run this from the   container located in.

1. Ensure that the software you want to execute is installed in the container. Test this by running.

2. Create an executable file in /gscratch/comdata/containers/bin. The file should look like:

Setup
The recommended way to manage software for your research projects on Klone is to use Singularity containers. You can build a singularity container using the linux distribution manager of your choice (i.e., debian, ubuntu, centos). The instructions on this page document how to build the  singularity package which provides python, R, julia, and pyspark based on Debian 11 (Bullseye).

Copies of the definition file and a working container are located at.

Initial .Bashrc
Before we get started using our singularity package on klone, we need to start with a.

Installing singularity on your local computer
You might find it more convenient to develop your singularity container on your local machine. You'll want singularity version 3.4.2. which is the version installed on klone. Follow these instructions for installing singularity on your local linux machine.

Creating a singularity container
Our goal is to write a singularity definition file that will install the software that we want to work with. The definition file contains instructions for building a more reproducible environment. For example, the file   contains instructions for installing an environment based on debian 11 (bullseye). Once we have the definition file, we just have to run:

On a klone compute node to create the singularity container. This can take quite awhile to run as it downloads and installs a lot of software!

You can start a shell in the container using:

You can also just execute a single command using:

Sandbox containers don't seem to work consistently. It's better to just update the definition file and rebuild the container. It's a hassle, but it works. The  container is immutable, but you can modify it by converting it to a sandbox.

You might run into trouble with exceeding space in your temporary file path. If you do, run before running the build.

For developing a container it's useful to use a  container, which is mutable so you can continue installing software on it. However, you should add your changes to the definition file so you can build immutable containers that are as reproducible as possible.

The  is mutable, so we can continue working on that environment and installing more software as we like. We just need to build it as a  file to use it on klone. It's also possible to convert the container back into sandbox mode and then modify non-root parts of the container on klone, but this requires running the container in a way that makes the outside klone system invisible! This is useful for installing R or Python packages in userspace within the container. It's not that useful for working with data outside of the container. So in summary, the workflow is:


 * 1) Develop a definition file  to setup your desired environment.
 * 2) Keep the definition file up to date with any modifications you make to the container in sandbox mode so your container is reproducible.
 * 3) Run programs in the container to work with files outside of it (possibly including other packages, allowing us to use debian to bootstrap klone-optimzed binaries).
 * 4) If you want to work on you local machine you can use the same definition file to install the container on your local machine.

Spark
To set up a spark cluster using singularity the first step to "run" the container on each node in the cluster:

The second step is to start the spark services on the instances

That should be it. Though in practice it might make more sense to have special containers for the spark boss and workers.

You can now submit spark jobs by running.

Nate's working on wrapping the above nonsense in friendlier scripts.