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Keywords: Containerized HPC, System Software and Runtime Systems, Scientific Software Development, DevOps
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@@ -30,9 +30,9 @@ These will be provided the day of the tutorial.
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## Abstract
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Container computing has revolutionized the way applications are developed and delivered. It offers opportunities that never existed before for significantly improving efficiency of scientific workflows and easily moving these workflows from the laptop to the supercomputer. Tools like Docker, Shifter, Singularity, Charliecloud and Podman enable a new paradigm for scientific and technical computing. However, to fully unlock its potential, users and administrators need to understand how to utilize these new approaches. This tutorial will introduce attendees to the basics of creating container images, explain best practices, and cover more advanced topics such as creating images to be run on HPC platforms using various container runtimes. The tutorial will also explain how research scientists can utilize container-based computing to accelerate their research and how these tools can boost the impact of their research by enabling better reproducibility and sharing of their scientific process without compromising security.
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Within just the past few years, the use of containers has revolutionized the way in which industries and enterprises have developed and deployed computational software and distributed systems. The containerization model has gained traction within the HPC community as well with the promise of improved reliability, reproducibility, portability, and levels of customization that were previously not possible on supercomputers. This adoption has been enabled by a number of HPC Container runtimes that have emerged including Singularity, Shifter, Enroot, Charliecloud and others.
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This is an updated version of the highly successful tutorial presented at SC16-20 and ISC19.
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This hands-on tutorial looks to train users on the usability of containers on HPC resources. We will provide a detailed background on Linux containers, along with introductory hands-on experience building a container image, sharing the container and running it on a HPC cluster. Furthermore, the tutorial will provide more advanced information on how to run MPI-based and GPU-enabled HPC applications, how to optimize I/O intensive workflows, and how to setup GUI enabled interactive sessions. Cutting-edge examples will include machine learning and bioinformatics. Users will leave the tutorial with a solid foundational understanding of how to utilize containers with HPC resources through Shifter and Singularity, as well as an in-depth knowledge to deploy custom containers on their own resources.
With both Singularity and Shifter, the container filesystem is read-only, so if you want to write output files you must do it in a bind-mounted host directory.
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podman run -w $(pwd) marcodelapierre/ubuntu_workdir:18.04 pwd
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```
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```output
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Error: workdir "/home/tutorial/isc-tutorial/exercises" does not exist on container d42af9a0aaed56b840b5a6be3aa0e2ba19114ead456036573491e54816e185ab
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Error: workdir "/home/tutorial/sc-tutorials/exercises" does not exist on container d42af9a0aaed56b840b5a6be3aa0e2ba19114ead456036573491e54816e185ab
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```
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So, if you want to run the container in the host current directory, you need to use `-w` to specify the work directory, and `-v` to mount the desired host directory:
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podman run -v $(pwd):$(pwd) -w $(pwd) marcodelapierre/ubuntu_workdir:18.04 pwd
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```
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```output
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/home/tutorial/isc-tutorial/exercises
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/home/tutorial/sc-tutorials/exercises
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```
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Copy file name to clipboardexpand all lines: _episodes/14.hpc.md
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Before we start, let us cd to the `openfoam` example directory:
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```bash
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cd~/isc-tutorial/exercises/openfoam
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cd~/sc-tutorials/exercises/openfoam
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```
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Now, suppose you have an MPI installation in your host and a containerised MPI application, built upon MPI libraries that are ABI compatible with the former.
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To start, let us cd to the `gromacs` example directory:
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```bash
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cd~/isc-tutorial/exercises/gromacs
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cd~/sc-tutorials/exercises/gromacs
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```
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This directory has got sample input files picked from the collection of [Gromacs benchmark examples](ftp://ftp.gromacs.org/pub/benchmarks/water_GMX50_bare.tar.gz). In particular, we're going to use the subset `water-cut1.0_GMX50_bare/1536/`.
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