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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
sha256:195e3ae4368f9dc07fef67d713697a0f41d43b89ce406deb2f5eccdd2a98f494RUN
ldconfig
11/09/2020 6:05 PM UTC
sha256:bcb783891ec7e96b31fcaab12cc2892ac23cf64b19e45a640dd2e17ad4961539RUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends hwloc libgomp1 &&
  rm -rf /var/lib/apt/lists/*
11/09/2020 6:05 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENTRYPOINT
["/usr/bin/nventry" "-gpu_base_dir=/usr/local/lammps"]
11/09/2020 6:05 PM UTC
sha256:2c9cef21f753494c2a33530c36dd2b720b6d0ab45d322cdbccda6b8ef22a93d0COPY
file:c813e4e7cb2ea33631ab8258041006294b37066e906c14a49ffcfdb4eac52c5c in /usr/bin/nventry
11/09/2020 6:05 PM UTC
sha256:66300c701975c176f7ae96492c769c4fac6ce7abe35808bcf2b3d97fe833deecRUN
ldconfig
11/09/2020 6:05 PM UTC
sha256:8d91d971a344bcbb0abb19bda2410800c14e524486fda33866b09c696a7787fcRUN
mkdir /host_pwd
11/09/2020 6:05 PM UTC
sha256:397638fc04949a04b9d987e9dfb4cc6001fb80e56a45bacb3966321b6ef4d881COPY
multi:6e847bda151a866a5b5212d378ec90b3763cdad3f3fe5e8c6761aa5b7d5caf30 in /usr/src/
11/09/2020 6:05 PM UTC
sha256:a3ed95caeb02ffe68cdd9fd84406680ae93d633cb16422d00e8a7c22955b46d4ENV
UCX_MEMTYPE_CACHE=n
11/09/2020 6:05 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
11/09/2020 6:05 PM UTC
sha256:705755917c41fb6d1cbf119cf42906a79fd47f6897c90edd63dcd22f57abaaddRUN
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
11/09/2020 6:05 PM UTC