/trampoline-porting

Primary LanguageShell

MPItrampoline porting of Molpro

General build instructions

  • Build MPItrampoline
  • Compile application with MPItrampoline
  • Build MPIwrapper with chosen MPI
  • set MPITRAMPOLINE_LIB environment variable to location of wrapper library
  • Run application

The docker directory has scripts used to build and run in CentOS 7 docker environment with GCC11. The hawk directory has scripts used to build on Hawk with GCC11.

Building MPItrampoline

git clone git@github.com:eschnett/MPItrampoline.git
cd MPItrampoline
prefix=/opt/mpitrampoline
build=cmake-build
cmake -S . -B $build -DCMAKE_BUILD_TYPE=Debug -DCMAKE_INSTALL_PREFIX=$prefix
cmake --build $build
cmake --install $build

Add to PATH and compile application as normal:

export PATH="$prefix/bin:$PATH"

Optionally you can change the compiler used by MPItrampoline wrappers using environment variables:

export MPITRAMPOLINE_CC=gcc
export MPITRAMPOLINE_CXX=g++
export MPITRAMPOLINE_FC=gfortran

Building Global Arrays

Patches for GA can be found in patches-ga directory or with:

git clone -b trampoline https://github.com/nick-wilson/ga  # forked from develop branch

Building Molpro

Patch to detect MPItrampoline at configure in patches-molpro directory (have been ported to master branch).

PPIDD compilation needs -DMPIO_USES_MPI_REQUEST added to CXXFLAGS

./configure CXXFLAGS="-DMPIO_USES_MPI_REQUEST"

Building MPIwrapper

# Add MPI to environment with "module load mpi" or "source /opt/intel/mpi/.../vars.sh"
git clone https://github.com/eschnett/MPIwrapper.git
cd MPIwrapper || exit $?
prefix=/opt/mpiwrapper
build=cmake-build
cmake -S . -B $build -DCMAKE_BUILD_TYPE=Debug -DCMAKE_INSTALL_PREFIX=$prefix && \
cmake --build $build && \
cmake --install $build

At runtime:

export MPITRAMPOLINE_LIB=$mpitrampoline/lib64/libmpiwrapper.so