BGW-docker

A containerized version of BerkeleyGW for Linux and Mac.

Installation

1. Install Docker. On Linux, you can simply type either sudo /bin/sh -c 'curl -sSL https://get.docker.com/ | sh' or sudo /bin/sh -c 'wget -qO- https://get.docker.com/ | sh'.

   If you are running on Linux, make sure your current user is a member of the docker group after the installation is finished: sudo usermod -aG docker $(whoami). This way, you won't need to be root to run docker. You will have to log out and back in for this to take effect.

2. Download or build the bgw Docker container. You have two options:

   1. Either download the prebuilt container from Docker hub (quicker option):

      docker pull berkeleygw/bgw-docker && docker tag berkeleygw/bgw-docker bgw
      

   2. Or build a local, automatically-tuned container from source (produces faster code):

      docker build -t bgw https://github.com/BerkeleyGW/bgw-docker.git
      

3. Add the bgw-docker alias to your .bashrc (or .zshrc) and source it:

   cat >> ~/.bashrc <<-'EOF'
   alias bgw-docker='docker run --rm -v /:/host -e LOCAL_DIR=${PWD} -e LOCAL_USER_ID=$(id -u) -e LOCAL_GROUP_ID=$(id -g) -e OMP_NUM_THREADS=${OMP_NUM_THREADS:-1} bgw'
   EOF
   source ~/.bashrc
   

Basic Usage

• In order to run BerkeleyGW with X MPI ranks, use the syntax:

  bgw-docker [mpirun -n X] <BerkeleyGW executable>
  

• You can run several parallel commands stored in, say, script.sh, with bgw-docker <./script.sh>. This is slightly faster than running each command with bgw-docker, since we reuse the same Docker container for all calculations.

• You can also use Y threads in the calculations with export OMP_NUM_THREADS=Y. You can put this statement either outside or inside your call to bgw-docker.

• For example, to run the BerkeleyGW silicon example:

  mkdir /tmp/bgw
  cd /tmp/bgw
  bgw-docker cp -R /opt/BerkeleyGW-1.2.0/examples/EPM/silicon .
  cd silicon
  bgw-docker ./script_0.sh
  bgw-docker ./script_1.sh
  bgw-docker ./script_2.sh
  bgw-docker ./script_3.sh
  

Notes

• The bgw-docker alias automatically exports your file system to the bgw container by mounting the host root directory / at the /host folder in the container. Because of how the host file system is mounted, you can access any file stored in the host, but you will get into trouble if you have symbolic links with absolute file paths. Symbolic links with relative paths are fine.

License

Both BGW-docker and BerkeleyGW are distributed under the BSD license. See license.txt for more information.