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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:e733eb81101319388eb3a7e712a4181b41cd4b20a0ce884bff250c62da8df71eRUN
ldconfig
08/04/2023 8:34 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/*
08/04/2023 8:34 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
["/usr/bin/nventry" "-build_base_dir=/usr/local/lammps" "--build_default=gpu_native" "-try_lazy_loading"]
08/04/2023 8:34 PM UTC
sha256:8c6e8be14483c1f4e9f46f8ebb3db39cad52d9c36b3d750d7249d363ec9a934cCOPY
file:228bcd2fab359acddc8f16d0370da826d9c9400a0a6b45267b8e8f75c8af2ae8 in /usr/bin/nventry
08/04/2023 8:34 PM UTC
sha256:1aaa0d94163ef08d8ef1055ffa535163c7b41be6136dbecef8c674e85126921fRUN
ldconfig
08/04/2023 8:33 PM UTC
sha256:4fe7de65bea922c6b001949559bd6020987861ee01b4a37bd43450d8e21721bbRUN
mkdir /host_pwd
08/04/2023 8:33 PM UTC
sha256:781fc1ecd757177207d73954c8407278ad468a224ccd3161977e3c972c9030b6COPY
multi:085d8dba3e1493dd568ed95c86870ec2e65cd556e908c5479d7d472af920d70a in /usr/src/
08/04/2023 8:33 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
UCX_MEMTYPE_CACHE=n
08/04/2023 8:33 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
08/04/2023 8:33 PM UTC
sha256:2d56245b1605afc695ac9fc906fe9650ca7821594630dad44decd3278ee1782cRUN
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
08/04/2023 8:33 PM UTC