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Signed-off-by: vsoch <vsoch@users.noreply.github.com> Co-authored-by: vsoch <vsoch@users.noreply.github.com>
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ARG tag=jammy | ||
FROM ubuntu:${tag} | ||
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ENV DEBIAN_FRONTEND=noninteractive | ||
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# su flux | ||
# ramble workspace activate /opt/gromacs_workspace/ | ||
# ramble workspace concretize # (might already be done) | ||
# ramble workspace setup # (requires spack in path, already done in build) | ||
# ramble on | ||
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# Ensure the flux user owns the spack install | ||
RUN apt-get update && \ | ||
apt-get install -y fftw3-dev fftw3 pdsh libfabric-dev libfabric-bin libfabric1 \ | ||
time git curl wget \ | ||
python3-pip | ||
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WORKDIR /opt | ||
RUN git clone --depth 1 https://github.com/spack/spack && \ | ||
git clone -c feature.manyFiles=true https://github.com/GoogleCloudPlatform/ramble.git && \ | ||
cd ramble && \ | ||
pip install -r requirements.txt | ||
COPY ./flux_gromacs.yaml /opt/ramble/examples/flux_gromacs.yaml | ||
ENV PATH=/opt/ramble/bin:/opt/spack/bin:$PATH | ||
RUN ramble workspace create -d /opt/test_workspace -c /opt/ramble/examples/basic_hostname_config.yaml && \ | ||
ramble workspace create -d /opt/gromacs_workspace -c /opt/ramble/examples/flux_gromacs.yaml | ||
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WORKDIR /opt/gromacs_workspace | ||
RUN . /opt/ramble/share/ramble/setup-env.sh && \ | ||
ramble workspace activate /opt/gromacs_workspace/ && \ | ||
ramble workspace concretize && \ | ||
ramble workspace setup |
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ramble: | ||
variables: | ||
processes_per_node: 1 | ||
mpi_command: 'flux submit -n {n_ranks} -c {processes_per_node}' | ||
batch_submit: '{execute_experiment}' | ||
applications: | ||
gromacs: # Application name | ||
workloads: | ||
water_gmx50: # Workload name from application | ||
experiments: | ||
pme_single_rank: # Arbitrary experiment name | ||
variables: | ||
n_ranks: '1' | ||
n_threads: '1' | ||
size: '0003' | ||
type: 'pme' | ||
rf_single_rank: | ||
variables: | ||
n_ranks: '1' | ||
n_threads: '1' | ||
size: '0003' | ||
type: 'rf' | ||
water_bare: | ||
experiments: | ||
pme_single_rank: | ||
variables: | ||
n_ranks: '1' | ||
n_threads: '1' | ||
size: '0003' | ||
type: 'pme' | ||
rf_single_rank: | ||
variables: | ||
n_ranks: '1' | ||
n_threads: '1' | ||
size: '0003' | ||
type: 'rf' | ||
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spack: | ||
concretized: true | ||
packages: | ||
gcc9: | ||
spack_spec: gcc@9.3.0 target=x86_64 | ||
compiler_spec: gcc@9.3.0 | ||
impi2018: | ||
spack_spec: intel-mpi@2018.4.274 target=x86_64 | ||
compiler: gcc9 | ||
gromacs: | ||
spack_spec: gromacs@2021.6 | ||
compiler: gcc9 | ||
environments: | ||
gromacs: | ||
packages: | ||
- gromacs | ||
- impi2018 |
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dockerbuild: | ||
build_args: | ||
tag: | ||
key: ubuntu | ||
versions: | ||
- jammy |