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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
sha256:22cd93af5f2017d42a71ed8a6d85ce98a806b48fa42326cf65ead553c00b0e88RUN
ldconfig
08/13/2025 9:40 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4RUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends hwloc libgomp1 &&
  rm -rf /var/lib/apt/lists/*
08/13/2025 9:40 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
["/usr/bin/nventry" "-build_base_dir=/usr/local/lammps" "--build_default=gpu_native" "-try_lazy_loading"]
08/13/2025 9:40 PM UTC
sha256:222fa6c3145754a5866573a18248d288ebb12923d9e05f951211c8981bc0df39COPY
file:bca4cbd12ffb000bce39e8bd18294840051e279cd07f8087eb613a4076640e20 in /usr/bin/nventry
08/13/2025 9:40 PM UTC
sha256:f1eb69e0cb4af90d7af91776d5724c942fd7c6bb26909f176341be4a5c9817aeRUN
ldconfig
08/13/2025 9:40 PM UTC
sha256:2640a9833fd868e0dd2fd2d2491ad300e8e1c9674b227e51c093935894a80232RUN
mkdir /host_pwd
08/13/2025 9:40 PM UTC
sha256:5c7b596fadfe036d2c243b2fc0151f1c301f1e4beb8d7eb5a17eff889c67059fCOPY
multi:dbdac623aae838e226eee4f64d0ac8e0395956ab4c7cdd5e9a7eaa743b9b2b70 in /usr/src/
08/13/2025 9:40 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
UCX_MEMTYPE_CACHE=n
08/13/2025 9:40 PM UTC
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
08/13/2025 9:40 PM UTC
sha256:9eef04f85d6f9361a7893eef9e8f16dab13bd97e536a218f3cbfa9da6bdec5f6RUN
echo "/usr/local/openmpi/lib" >> /etc/ld.so.conf.d/hpccm.conf &&
  echo "/usr/local/ucx/lib" >> /etc/ld.so.conf.d/hpccm.conf &&
  ldconfig
08/13/2025 9:40 PM UTC