Getting started with kokkos in miniqmc (instruction for ORNL training)

Set things up

• Log in to a testbed (for example white.sandia.gov)
• Load the necessary modules, for example on white
  • module load devpack/openmpi/1.10.4/gcc/5.4.0/cuda/8.0.44
• Clone the miniqmc repository.
  • cd ~/src
  • git clone https://github.com/QMCPACK/miniqmc.git
  • Switch to the kokkos branch: git checkout kokkos
  • The folder ~/src/miniqmc/build-settings/ contains configuration scripts for both kokkos (config-kokkos-white.sh) and miniqmc (config-miniqmc-white.sh).
  • If necessary adapt the configuration file to your file system (set correct paths to kokkos and miniqmc, etc.).
  • The miniqmc configuration file has a cmake flag which turns on kokkos. Make sure the flag is turned on. -DQMC_USE_KOKKOS:BOOL=ON

Build kokkos

• Clone the kokkos repository.
  • cd ~/src
  • git clone https://github.com/kokkos/kokkos.git
• Compile kokkos
  • Create a folder for the kokkos build, for example ~/install/kokkos.
  • Use the configuration script in that folder
  • cd ~/install/kokkos
  • source ~/src/miniqmc/build-settings/config-kokkos-white.sh
  • make

Build miniqmc with kokkos

• Go to your folder for the miniqmc build, for example ~/src/miniqmc/build.
• Use the configuration script in that folder
  • cd ~/src/miniqmc/build
  • source ~/src/miniqmc/build-settings/config-miniqmc-white.sh
  • make