NVIDIA-GPU-Bootcamp-Training/hpc/miniprofiler/Singularity

Bootstrap: docker
FROM: nvcr.io/hpc/pgi-compilers:ce

%environment
    export XDG_RUNTIME_DIR=
    export PATH="$PATH:/opt/pgi/linux86-64/19.10/bin:/usr/local/bin:/opt/anaconda3/bin:/usr/bin"
    export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/usr/local/lib:/opt/pgi/linux86-64-llvm/2019/cuda/10.1/lib64/:/opt/pgi/linux86-64-llvm/19.10/lib" 
    export LIBRARY_PATH="$LIBRARY_PATH:/usr/local/lib" CPATH="$CPATH:/usr/local/include"

%post
    build_tmp=$(mktemp -d) && cd ${build_tmp}

    export PATH=/opt/pgi/linux86-64/19.10/bin:$PATH

    apt-get -y update
    apt-get -y dist-upgrade 
    apt-get -y install --no-install-recommends \
	    m4 vim-nox emacs-nox nano zip \
 	    python3 python3-pip python3-setuptools git-core inotify-tools \
	    curl git-lfs \
	    build-essential
    rm -rf /var/lib/apt/cache/* 

    pip3 install --upgrade pip
    pip3 install jupyter netcdf4

# NVIDIA Nsight Systems 2020.3.1
    apt-get update -y 
    DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends apt-transport-https ca-certificates gnupg wget
    echo "deb https://developer.download.nvidia.com/devtools/repo-deb/x86_64/ /" >> /etc/apt/sources.list.d/nsight.list 
    apt-get update -y 
    DEBIAN_FRONTEND=noninteractive apt-get install -y --no-install-recommends nsight-systems-2020.3.1

    apt-get install --no-install-recommends -y build-essential

##### START : netcdf installation #####

    cd /usr 
    mkdir netcdf  
    cd netcdf  
    mkdir WORK_DIR  
    cd /usr/netcdf/WORK_DIR  
    mkdir zlib hdf5 netCDF netCDF-C++ netCDF-Fortran

    cd /usr/netcdf/WORK_DIR/zlib  
    wget ftp://ftp.unidata.ucar.edu/pub/netcdf/netcdf-4/zlib-1.2.8.tar.gz  
    tar -xvzf zlib-1.2.8.tar.gz

    cd /usr/netcdf/WORK_DIR/hdf5  
    wget ftp://ftp.unidata.ucar.edu/pub/netcdf/netcdf-4/hdf5-1.8.12.tar.gz  
    tar -xvzf hdf5-1.8.12.tar.gz

    cd /usr/netcdf/WORK_DIR/netCDF  
    wget ftp://ftp.unidata.ucar.edu/pub/netcdf/old/netcdf-4.3.0.tar.gz  
    tar -xvzf netcdf-4.3.0.tar.gz 

    cd /usr/netcdf/WORK_DIR/netCDF-C++  
    wget https://github.com/Unidata/netcdf-cxx4/archive/v4.2.1.tar.gz  
    tar -xvzf v4.2.1.tar.gz

    cd /usr/netcdf/WORK_DIR/netCDF-Fortran 
    wget ftp://ftp.unidata.ucar.edu/pub/netcdf/old/netcdf-fortran-4.2.tar.gz 
    tar -xvzf netcdf-fortran-4.2.tar.gz

    export CC=pgcc CFLAGS="-O tp=p7-64" CXX=pgc++ CXXFLAGS="-O tp=p7-64" FC=pgfortran FCFLAGS="-O tp=p7-64" F77=pgfortran FFLAGS="-O tp=p7-64" CPPFLAGS="-DpgiFortran" 

    mkdir -p /usr/local  
    mkdir -p /usr/local/bin  
    mkdir -p /usr/local/include  
    mkdir -p /usr/local/lib 

    export PATH="$PATH:/usr/local/bin" LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/usr/local/lib" LIBRARY_PATH="$LIBRARY_PATH:/usr/local/lib" CPATH="$CPATH:/usr/local/include"

# zlib 
    cd /usr/netcdf/WORK_DIR/zlib/zlib-1.2.8 
    ./configure --prefix=/usr/local 
    make  
    make install 

# hdf5
    cd  /usr/netcdf/WORK_DIR/hdf5/hdf5-1.8.12 
    unset CPP 
    ./configure --prefix=/usr/local --enable-fortran --enable-c++ 
    make 
    make install 

# netcdf
    export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/usr/local/lib" 
    export CFLAGS="-O tp=p7-64 -I /usr/local/include" 
    export LDFLAGS="-L/usr/local/lib -L/usr/local/lib" 
    cd  /usr/netcdf/WORK_DIR/netCDF/netcdf-4.3.0 
    ./configure --prefix=/usr/local 
    make  
    make install  

# netcdf-c++
    export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/usr/local/hdf5/lib:/usr/local/lib" 
    export CFLAGS="-O tp=p7-64 -I /usr/local/include -I /usr/local/include" 
    export CPPFLAGS="-DpgiFortran -I /usr/local/include -I /usr/local/include" 
    export LDFLAGS="-L/usr/local/lib -L/usr/local/lib" 
    cd  /usr/netcdf/WORK_DIR/netCDF-C++/netcdf-cxx4-4.2.1 
    ./configure --prefix=/usr/local 
    make  
    make install 

# netcdf-fortran
    export CFLAGS="-O tp=p7-64 -I /usr/local/include -I /usr/local/include" 
    export FCFLAGS="-O tp=p7-64 -I /usr/local/include -I /usr/local/include" 
    export FFLAGS="-O tp=p7-64 -I /usr/local/include -I /usr/local/include" 
    export CPPFLAGS="-DpgiFortran -I /usr/local/include -I /usr/local/include" 
    unset LDFLAGS 
    cd  /usr/netcdf/WORK_DIR/netCDF-Fortran/netcdf-fortran-4.2 
    ./configure --prefix=/usr/local 
    make 
    make install   
    
##### END : netcdf installation #####

    wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh 
    bash Miniconda3-latest-Linux-x86_64.sh -b -p /opt/anaconda3 
    rm Miniconda3-latest-Linux-x86_64.sh 
    /opt/anaconda3/bin/conda install -y -q netcdf4

    export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/opt/pgi/linux86-64-llvm/2019/cuda/10.1/lib64/" 

    cd /
    rm -rf ${build_tmp}

%files
    miniapps-profiler /labs

%runscript
    "$@"

%labels
    AUTHOR mozhgank