build-amd

Build amd64

We are going to use the same strategy here as we did for build-arm but on a different instance. Note that this is the same image, but the x86 variant. The AMI is ami-0277155c3f0ab2930 and the instance type instead of hpc7g.4xlarge is m5.4xlarge (it's the Amazon Linux 2023 AMI, and I still did 200 GiB storage).

Build

Shell into the instance with your PEM:

ssh -o 'IdentitiesOnly yes' -i path-to-key.pem ec2-user@ec2-52-55-54-40.compute-1.amazonaws.com

You'll again want docker installed, here are the instructions again:

sudo yum update -y
sudo yum install -y docker screen git make
sudo systemctl start docker
sudo usermod -aG docker $USER
sudo setfacl --modify user:ec2-user:rw /var/run/docker.sock

Install oras:

VERSION="1.1.0"
curl -LO "https://github.com/oras-project/oras/releases/download/v${VERSION}/oras_${VERSION}_linux_amd64.tar.gz"
mkdir -p oras-install/
tar -zxf oras_${VERSION}_*.tar.gz -C oras-install/
sudo mv oras-install/oras /usr/local/bin/
rm -rf oras_${VERSION}_*.tar.gz oras-install/

Note that we aren't going to use bulidx here. Clone this repository for the Dockerfiles.

git clone https://github.com/rse-ops/lammps-matrix
cd lammps-matrix

Let's now build our images and artifacts. Since we get no benefit from building inside the container, let's run it post build. We will use generate.sh. You'll need to login to ghcr.io with a GitHub personal access token for password.

docker login ghcr.io

And then run the builds and extractions and pushes. Note that we are manually specifying the hasGpu command, and we are sticking with building arm on arm. We will do another instance for x86. Note that we load first so we have the layers.

# create directory for output specs
cd build-amd
mkdir -p ./specs

# These are gpu, openmpi and ubuntu
hasGpu=yes
for version in 20.04 22.04; do
    tag=openmpi-ubuntu-gpu-${version}-amd64
    image=ghcr.io/rse-ops/lammps-matrix:${tag}
    echo "Building $image"
    docker build --build-arg tag=${version} --network=host --tag $image ../openmpi-ubuntu-gpu/
    docker push ${image}
    cmd=". /etc/profile && /tmp/data/generate.sh $hasGpu /tmp/data/specs/compspec-${tag}.json"
    docker run --entrypoint bash -v $PWD:/tmp/data -it ${image} -c "$cmd"
    oras push ${image}-compspec --artifact-type application/org.supercontainers.compspec ./specs/compspec-${tag}.json:application/org.supercontainers.compspec
done

# gpu, openmpi rocky (hpc-tools for intel-mpi does not support arm)
for version in 8 9; do
    tag=openmpi-rocky-gpu-${version}-amd64
    image=ghcr.io/rse-ops/lammps-matrix:${tag}
    echo "Building $image"
    docker build --build-arg tag=${version} --network=host --tag $image ../openmpi-rocky-gpu/
    docker push ${image}
    cmd=". /etc/profile && /tmp/data/generate.sh $hasGpu /tmp/data/specs/compspec-${tag}.json"
    docker run --entrypoint bash -v $PWD:/tmp/data -it ${image} -c "$cmd"
    oras push ${image}-compspec --artifact-type application/org.supercontainers.compspec ./specs/compspec-${tag}.json:application/org.supercontainers.compspec
done

hasGpu=no
for version in 20.04 22.04; do
    for mpi in openmpi mpich; do
        tag=${mpi}-ubuntu-${version}-amd64
        image=ghcr.io/rse-ops/lammps-matrix:${tag}
        echo "Building $image"
        docker build --build-arg tag=${version} --network=host --tag $image ../${mpi}-ubuntu/
        docker push ${image}
        cmd=". /etc/profile && /tmp/data/generate.sh $hasGpu /tmp/data/specs/compspec-${tag}.json"
        docker run --entrypoint bash -v $PWD:/tmp/data -it ${image} -c "$cmd"
        oras push ${image}-compspec --artifact-type application/org.supercontainers.compspec ./specs/compspec-${tag}.json:application/org.supercontainers.compspec
    done
done

# and rocky
for version in 8 9; do
    tag=intel-mpi-rocky-${version}-amd64
    image=ghcr.io/rse-ops/lammps-matrix:${tag}
    echo "Building $image"
    docker build --build-arg tag=${version} --network=host --tag $image ../intel-mpi-rocky/
    docker push ${image}
    cmd=". /etc/profile && /tmp/data/generate.sh $hasGpu /tmp/data/specs/compspec-${tag}.json"
    docker run --entrypoint bash -v $PWD:/tmp/data -it ${image} -c "$cmd"
    oras push ${image}-compspec --artifact-type application/org.supercontainers.compspec ./specs/compspec-${tag}.json:application/org.supercontainers.compspec

done

Builds

Here are the final builds (with artifacts each) for the above. Note that the links might have changed, I didn't go through them again.

Image	Architecture	OS	OS Version	MPI	MPI version	GPU
intel-mpi-rocky	linux/amd64	rocky	8	intel-mpi		no
intel-mpi-rocky	linux/amd64	rocky	9	intel-mpi		no
openmpi-ubuntu	linux/amd64	ubuntu	20.04	openmpi		no
openmpi-ubuntu	linux/amd64	ubuntu	22.04	openmpi		no
openmpi-rocky-gpu	linux/amd64	rocky	8	openmpi		yes
openmpi-rocky-gpu	linux/amd64	rocky	9	openmpi		yes
openmpi-ubuntu-gpu	linux/amd64	ubuntu	20.04	openmpi		yes
openmpi-ubuntu-gpu	linux/amd64	ubuntu	22.04	openmpi		yes
mpich-ubuntu	linux/amd64	ubuntu	20.04	mpich		no
mpich-ubuntu	linux/amd64	ubuntu	22.04	mpich		no

These will also be represented in manifests.yaml