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Tinker Tools
Tinker-HP
Container
Tinker Tools
Tinker-HP

Tinker-HP is a CPUs and GPUs based, multi-precision, MPI massively parallel package dedicated to long polarizable molecular dynamics simulations and to polarizable QM/MM.

LayerLabelCreated
df8e371f2ba2f2f4237fcf33269d22f2038cb796d9c8997ec2c4c50679d6a157RUN
/bin/sh
04/02/2021 9:06 AM UTC
dbb092293698c4194812f72ad28e4ab73f566b4c59b1c36759f2b63f3a97f624RUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends libgfortran5 &&
  rm -rf /var/lib/apt/lists/*
04/02/2021 9:06 AM UTC
65f853bbaab6bd437b937b971c96429fec49117947a09c9dd71cd046f84b5b04ENTRYPOINT
/usr/bin/nventry
04/02/2021 9:05 AM UTC
2c2af7bdfd8313d647e3110b5336f3eef429f17b0f8e03430681f9e1d83a3581COPY
file:e5cbafbc0bdf1cb51dc0e6c5db47b3bf5e73d55c442bbee3d30da30028b61f3a in /usr/bin/nventry
04/02/2021 9:05 AM UTC
c90f0636bc2ae2e0ddb35319167d1841a13fe27fc7504d7611255db4f3e1ddd6RUN
ldconfig
04/02/2021 9:05 AM UTC
ad5af24c0daff9f651bf250fbb4ec59713dcc70ed46b3790ac089d5b74ce40b7RUN
mkdir /host_pwd
04/02/2021 9:05 AM UTC
d066b4d0b3fb5deb107fb24f5e7e9adef57742376c1518e361175799662d1b5fCOPY
multi:6dbae9719fd1ee4dbbae0810b5fc6355aa5c2084315c0766a550a4e768e46201 in /usr/src/
04/02/2021 9:05 AM UTC
1e5b90d5aff653563552471b774a4a8a936ecb311d544b3415ddfff940c82819ENV
UCX_MEMTYPE_CACHE=n
04/02/2021 9:05 AM UTC
5defd206a97c73a80b60d307d78b7e8abf3069b37eaff4eee939623eb622a984ENV
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
04/02/2021 9:05 AM UTC
b0552b58217c102fbae397a556003305b7254d63e48e4ce50eaca4f6cc63277aRUN
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
04/02/2021 9:05 AM UTC

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