Merge pull request #1450 from kenhester/master

Moved from PGI to HPC SDK.  New NVIDIA Based-Container.

docker/Dockerfile.nvidia

@@ -1,38 +1,48 @@
 ##############################################################
-# README with base system requirements
-# https://ngc.nvidia.com/catalog/containers/hpc:pgi-compilers
+# This Dockerfile contains the additional NVIDIA compilers, 
+# libraries, and plugins to enable OpenACC and NVIDIA GPU 
+# acceleration of Devito codes.
 #
-# BUILD: docker build --file docker/Dockerfile.nvidia --tag devito:nvidia.pgi .
-# RUN: docker run --runtime=nvidia --gpus all --rm -it -p 8888:8888 -p 8787:8787 -p 8786:8786 devito:nvidia.pgi
+# BUILD: docker build --file docker/Dockerfile.nvidia --tag devito:nvidia .
+# RUN: docker run --runtime=nvidia --gpus all --rm -it -p 8888:8888 -p 8787:8787 -p 8786:8786 devito:nvidia
 ##############################################################
-FROM nvcr.io/hpc/pgi-compilers:ce
+FROM python:3.8
 
 ENV DEBIAN_FRONTEND noninteractive 
 
-# The NGC PGI container has the C, C++, and MPI set to compile using the PGI compilers and libraries. The 
-# libraries and tools needed during the install of Devito require the gcc libraries, compilers, and tools. 
-# Setting the environment for gcc here at the top of the dockerfile and resets the environment to 
-# PGI at the end of the dockerfile.
-ENV CC="/usr/bin/gcc"
-ENV CXX="/usr/bin/g++"
-RUN mv '/opt/pgi/linux86-64/19.10/mpi/openmpi-3.1.3/bin/mpicc' '/opt/pgi/linux86-64/19.10/mpi/openmpi-3.1.3/bin/mpicc.devito'
-
 # nodesource: nvdashboard requires nodejs>=10  
 RUN apt-get update -y && \
     apt-get install -y -q \
         apt-utils \
         curl \
-        mpich libmpich-dev && \
+        mpich libmpich-dev && \    
     curl -sL https://deb.nodesource.com/setup_12.x | bash - && \
     apt-get install -y -q \
-        nvidia-cuda-toolkit \
-        python3.6 \
-        python3-pip python3-setuptools python3-dev python3-multidict python3-venv \
         nodejs \
         texlive-latex-extra texlive-fonts-recommended dvipng cm-super && \
+    wget -q -P /app/\
+         https://developer.download.nvidia.com/hpc-sdk/nvhpc-20-7_20.7_amd64.deb \
+         https://developer.download.nvidia.com/hpc-sdk/nvhpc-2020_20.7_amd64.deb && \
+    apt-get install -y -q \
+         /app/nvhpc-20-7_20.7_amd64.deb \
+         /app/nvhpc-2020_20.7_amd64.deb && \
     apt-get update -y && \
+    rm -rf /app/nvhpc* && \
     rm -rf /var/lib/apt/lists/*
 
+# nvidia-container-runtime
+ENV NVIDIA_VISIBLE_DEVICES all
+ENV NVIDIA_DRIVER_CAPABILITIES compute,utility
+
+# required for nvidia-docker v1
+RUN echo "/opt/nvidia/hpc_sdk/Linux_x86_64/2020/cuda/lib" >> /etc/ld.so.conf.d/nvidia.conf && \
+    echo "/opt/nvidia/hpc_sdk/Linux_x86_64/2020/cuda/lib64" >> /etc/ld.so.conf.d/nvidia.conf && \
+    echo "/opt/nvidia/hpc_sdk/Linux_x86_64/20.7/compilers/lib" >> /etc/ld.so.conf.d/nvidia.conf
+
+# Compiler, CUDA, and Library paths
+ENV CUDA_ROOT /opt/nvidia/hpc_sdk/Linux_x86_64/2020/cuda
+ENV PATH /opt/nvidia/hpc_sdk/Linux_x86_64/20.7/compilers/bin:/opt/nvidia/hpc_sdk/Linux_x86_64/2020/cuda/bin:${PATH}
+ENV LD_LIBRARY_PATH /opt/nvidia/hpc_sdk/Linux_x86_64/2020/cuda/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/2020/cuda/lib64:/opt/nvidia/hpc_sdk/Linux_x86_64/20.7/compilers/lib:/opt/nvidia/hpc_sdk/Linux_x86_64/20.7/math_libs/11.0/lib64:${LD_LIBRARY_PATH}
 
 ADD ./requirements.txt /app/requirements.txt
 ADD ./requirements-optional.txt /app/requirements-optional.txt
@@ -43,8 +53,9 @@ RUN python3 -m venv /venv && \
     /venv/bin/pip install --no-cache-dir wheel && \
     /venv/bin/pip install --no-cache-dir -r /app/requirements.txt && \
     /venv/bin/pip install --no-cache-dir -r /app/requirements-optional.txt && \
-    /venv/bin/pip install --no-cache-dir -r /app/requirements-nvidia.txt
-
+    /venv/bin/pip install --no-cache-dir -r /app/requirements-nvidia.txt && \
+    rm -rf ~/.cache/pip
+
 ADD ./devito /app/devito
 ADD ./tests /app/tests
 ADD ./scripts /app/scripts
@@ -77,11 +88,6 @@ ENV DEVITO_PLATFORM=nvidiaX
 ENV DEVITO_LOGGING=DEBUG 
 ENV PGI_ACC_TIME=1 
 
-# Resetting the environment to PGI after finishing the install of the requirements for Devito and tools.
-ENV CC="/opt/pgi/linux86-64-llvm/19.10/bin/pgcc"
-ENV CXX="/opt/pgi/linux86-64-llvm/19.10/bin/pgc++"
-RUN mv '/opt/pgi/linux86-64/19.10/mpi/openmpi-3.1.3/bin/mpicc.devito' '/opt/pgi/linux86-64/19.10/mpi/openmpi-3.1.3/bin/mpicc' 
-
 WORKDIR /app
 EXPOSE 8888
 ENTRYPOINT ["/docker-entrypoint.sh"]

requirements-nvidia.txt

@@ -1,4 +1,4 @@
-cupy>=6
+cupy-cuda102
 dask-cuda
 jupyterlab==1.2.1
 jupyterlab-nvdashboard