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Sandia National Lab
LAMMPS
Container
Sandia National Lab
LAMMPS

Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a software application designed for molecular dynamics simulations.

LayerLabelCreated
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
LD_LIBRARY_PATH=/usr/local/lammps/sm70/lib:/usr/local/cuda/lib:/usr/local/cuda/lib64:/usr/local/fftw/lib:/usr/local/cuda/lib:/usr/local/cuda/lib64:/usr/local/fftw/lib: PATH=/usr/local/lammps/sm70/bin:/usr/local/openmpi/bin:/usr/local/ucx/bin:/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin
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sha256:8d537fc50dff059473126c31b694d9ac3072d69f768c629e4e0883c869b06ca7RUN
ldconfig
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sha256:a06948ed683a75c4ae0c482342118b8c9c198f504decd40971916ae23757f6dcRUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends hwloc libgomp1 &&
  rm -rf /var/lib/apt/lists/*
10/27/2021 9:38 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
["/usr/bin/nventry" "--build_base_dir=/usr/local/lammps" "--build_default=gpu_native"]
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sha256:dcf5b214bdb41f64ea7078e8a31dda8c9cf5f345a316cf2cdd75396552b1e67aCOPY
file:b24c557a750ad68d818204b07988269fc237aa0a39c25edfe26d1bfb3bcc649b in /usr/bin/nventry
10/27/2021 9:38 PM UTC
sha256:acc7b8679047a4a9b5f2ca34b2fa3a3d462f3666aa198b8b0e942b35714de331RUN
ldconfig
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sha256:803e70e41f47df3bbb003487902dc6efa77be9a01a14ff3ad7bdc459dafcac5eWORKDIR
/host_pwd
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sha256:3e68dc9a2ea6f9a8bb02a7251ccd4dba1b200c93720cca6a5a756c1d629b1682COPY
multi:350aaf81250fb79f6ad00823310775e057633314039301aec01c78e75efe7a19 in /usr/src/
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sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
UCX_MEMTYPE_CACHE=n
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sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 OMPI_MCA_rmaps_base_oversubscribe=1 PATH=/usr/local/openmpi/bin:/usr/local/ucx/bin:/usr/local/nvidia/bin:/usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin
10/27/2021 9:38 PM UTC