anchor.diff:          python-devel \
           python-pip \
           python-setuptools \
  +        sudo \
           tar \
           time \
           wget
   
   COPY ${NVIDIA_DRV} /tmp/setup/${NVIDIA_DRV}
  +COPY ${CUDA_RUN} /tmp/setup/${CUDA_RUN}
   
   RUN cd /tmp/setup && \
  -    ./${NVIDIA_DRV} -s --no-kernel-module
  +    ./${NVIDIA_DRV} -s --no-kernel-module && \
  +    ./${CUDA_RUN} -noprompt
  +
  +RUN wget http://ftp.gromacs.org/pub/gromacs/gromacs-2016.3.tar.gz && \
  +    tar zxvf gromacs-2016.3.tar.gz && \
  +    cd gromacs-2016.3 && \
  +    mkdir build && \
  +    cd build && \
  +    cmake .. -DGMX_BUILD_OWN_FFTW=ON -DGMX_GPU=on && \
  +    make && \
  +    make install
  +
  +RUN rm -rf /tmp/setup
   
   WORKDIR /home
   CMD ["/bin/bash"]
  
positive.code:         boost-devel.x86_64 \
          boost-static.x86_64 \
          cmake.x86_64 \
          fftw.x86_64 \
          fftw-devel.x86_64 \
          fftw-libs.x86_64 \
          fftw-libs-double.x86_64 \
          fftw-libs-long.x86_64 \
          fftw-libs-single.x86_64 \
          gcc.x86_64 \
          gcc-c++.x86_64 \
          gcc-gfortran.x86_64 \
  
negative.code: # the physical node
  ENV NVIDIA_VER 375.26
  ENV NVIDIA_DRV NVIDIA-Linux-x86_64-${NVIDIA_VER}.run
  ENV CUDA_RUN cuda-linux64-rel-8.0.61-21551265.run
  ENV GROMACS_DIR /usr/local/gromacs
  ENV GMXBIN $GROMACS_DIR/bin
  ENV GMXDATA $GROMACS_DIR/share/gromacs
  ENV GMXLDLIB $GROMACS_DIR/lib
  ENV GMXMAN $GROMACS_DIR/share/man
  ENV PATH $GMXBIN:/usr/local/cuda-8.0/bin:$PATH
  ENV LD_LIBRARY_PATH $GMXLDLIB:/usr/local/cuda-8.0/lib64:/usr/local/lib64
  ENV MANPATH $GMXMAN:$MANPATH
  ENV PKG_CONFIG_PATH $GMXLDLIB/pkgconfig:$PKG_CONFIG_PATH
  ENV CXX "/usr/bin/g++"
  
  RUN mkdir -p /tmp/setup && \
      yum -y install epel-release && \
  