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  1. # Copyright (c) 2021 NVIDIA Corporation.  All rights reserved. 
    2. 

  2. 

  3. # To build the docker container, run: $ sudo docker build -t nways-labs:latest .
    4. 

  4. # To run: $ sudo docker run --rm -it --runtime nvidia -p 8888:8888 nways-labs:latest
    5. 

  5. # Finally, open http://localhost:8888/
    6. 

  6. 

  7. #FROM nvcr.io/nvidia/nvhpc:20.11-devel-cuda_multi-ubuntu20.04
    8. 

  8. FROM nvcr.io/nvidia/nvhpc:21.3-devel-cuda_multi-ubuntu20.04
    9. 

  9. 

  10. RUN apt-get -y update && \
    11. 

  11.         DEBIAN_FRONTEND=noninteractive apt-get -yq install --no-install-recommends python3-pip python3-setuptools nginx zip make build-essential libtbb-dev && \
    12. 

  12.         rm -rf /var/lib/apt/lists/* && \
    13. 

  13.         pip3 install --upgrade pip &&\
    14. 

  14.         pip3 install --no-cache-dir jupyter &&\
    15. 

  15.         pip3 install gdown
    16. 

  16. 

  17. ############################################
    18. 

  18. # NVIDIA nsight-systems-2020.5.1 ,nsight-compute-2
    19. 

  19. RUN apt-get update -y && \
    20. 

  20.         DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends \
    21. 

  21.         apt-transport-https \
    22. 

  22.         ca-certificates \
    23. 

  23.         gnupg \
    24. 

  24.         wget && \
    25. 

  25.         apt-key adv --keyserver hkp://keyserver.ubuntu.com:80 --recv-keys F60F4B3D7FA2AF80 && \
    26. 

  26.         echo "deb https://developer.download.nvidia.com/devtools/repos/ubuntu2004/amd64/ /" >> /etc/apt/sources.list.d/nsight.list &&\
    27. 

  27.         apt-get update -y
    28. 

  28. 

  29. RUN DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends nsight-systems-2020.5.1 nsight-compute-2020.2.1 
    30. 

  30. 

  31. # TO COPY the data
    32. 

  32. COPY nways_labs/ /labs/
    33. 

  33. 

  34. RUN python3 /labs/nways_MD/English/C/source_code/dataset.py
    35. 

  35. RUN python3 /labs/nways_MD/English/Fortran/source_code/dataset.py
    36. 

  36. 

  37. #################################################
    38. 

  38. ENV LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/usr/local/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/21.3/cuda/11.3/lib64/"
    39. 

  39. ENV PATH="/opt/nvidia/nsight-systems/2020.5.1/bin:/opt/nvidia/nsight-compute/2020.2.1:/opt/nvidia/hpc_sdk/Linux_x86_64/21.3/cuda/11.2/include:/usr/local/bin:/opt/anaconda3/bin:/usr/bin:$PATH"
    40. 

  40. #################################################
    41. 

  41. 

  42. ADD nways_labs/ /labs
    43. 

  43. WORKDIR /labs
    44. 

  44. CMD service nginx start && jupyter notebook --no-browser --allow-root --ip=0.0.0.0 --port=8888 --NotebookApp.token="" --notebook-dir=/labs
    45. 

  45.