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Dr. Ole Schütt - CP2K Foundation
cp2k
Container
Dr. Ole Schütt - CP2K Foundation
cp2k

A quantum chemistry and solid state physics software package

LayerLabelCreated
f8bd3d2556a1841987930a9cd13d7bad996052455b4a71b660d2724b5911e4e5RUN
/bin/sh
05/06/2024 9:06 PM UTC
0ccee6c7e9ec60e2153aa4e9c98d9de1105600ff0d63f8861ed4f4f37bf2831fCOPY
dir:ff560805f8f019637a87a663b4318f04800f65198b1db5dda8566b4572da90bc in /usr/local/cp2k/exe
05/06/2024 9:06 PM UTC
cad9704146da5066b9b182a12ff80455c40f0c16429f8af6d94b155f9457e4d6COPY
dir:07bfd7cefe003dd60b2543d0dd1fe570eabbc8878f6116cdf697eee64b2c49d6 in /usr/local/cp2k/data
05/06/2024 9:05 PM UTC
c9f0a26b0e4e35153397932f2a62f90e3634a074dd0bbba88daefbbe782db326COPY
file:b0a8741245e5d15aaab0743dc8e9a964f9c0058be1b4420efca0ae8927c4cc64 in /usr/bin/binder.sh
05/06/2024 9:05 PM UTC
fcac0acea7a8aa960af390bfc49e8aeeb13e9e7ecf16d6db942796c5431320edRUN
echo "source /opt/intel/oneapi/setvars.sh intel64" >> /etc/bash.bashrc &&
  . /opt/intel/oneapi/setvars.sh
05/06/2024 9:05 PM UTC
4bc80362e92991e813d791f64d7ae35cf59a2f3cba25f884012f2ee1975431a0COPY
dir:9d1e137a93b162e8fecdf36f10cc32ea2e566d3b011f63b5231f2494635f858b in /opt/intel/oneapi
05/06/2024 9:05 PM UTC
accc5a6c739d0280670023ff2d090ce9b374e403df05e6338353b054728b4a05RUN
apt-get update -y &&
  DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends libgfortran5 libnvtoolsext1 libomp5 numactl python3 time &&
  rm -rf /var/lib/apt/lists/*
05/06/2024 9:02 PM UTC
51b91426c306d7102b8d56649f08c5e3a3b2d02566d4a1b395f5ff072d7ffefbENV
LD_LIBRARY_PATH=/usr/local/cosma/v2.5.1/lib:/usr/local/cuda/lib:/usr/local/cuda/lib64:/usr/local/fftw/lib: PATH=/usr/local/cp2k/exe/local_cuda/:/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
05/06/2024 9:01 PM UTC
3315b19556f520a5f132b4aed4438f3d4194050a71fd9e43fe1829d4664f826aENTRYPOINT
["/usr/bin/nventry" "-try_lazy_loading"]
05/06/2024 9:01 PM UTC
342f3c1f21457640ec11e3958d30ad296760bde95b4261841a533513f68bdb86COPY
file:228bcd2fab359acddc8f16d0370da826d9c9400a0a6b45267b8e8f75c8af2ae8 in /usr/bin/nventry
05/06/2024 9:01 PM UTC

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