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NESO Particles

This is the particle component of NESO and is designed as a header only library.

Documentation

Documentation should be available here.

Dependencies

  • CMake
  • SYCL 2020 (tested with hipsycl 0.9.4 or Intel DPCPP 2024.1.0).
  • MPI 3.0 (tested with MPICH 4.0 or IntelMPI 2021.12.1)
  • HDF5 (parallel): (optional) If particle trajectories are required - will execute without.

Installing

NESO-Particles should be placed on the CMAKE_PREFIX_PATH such that cmake find_package works, e.g.

git clone https://github.com/ExCALIBUR-NEPTUNE/NESO-Particles.git
export CMAKE_PREFIX_PATH=<absolute path to NESO-Particles>:$CMAKE_PREFIX_PATH

Testing

Configuring cmake depends on which SYCL implementation/target you wish to use:

# Intel DPCPP
cmake -DCMAKE_CXX_COMPILER=dpcpp -DNESO_PARTICLES_DEVICE_TYPE=CPU .
# Hipsycl cpu via omp and host compiler
cmake -DNESO_PARTICLES_DEVICE_TYPE=CPU -DHIPSYCL_TARGETS=omp . 
# Hipsycl cuda using nvcxx
cmake -DNESO_PARTICLES_DEVICE_TYPE=GPU -DHIPSYCL_TARGETS=cuda-nvcxx .

Finally executing can be done as follows

# Intel DPCPP
SYCL_DEVICE_FILTER=host mpirun -n <nproc> bin/testNESOParticles

# hipsycl omp
OMP_NUM_THREADS=<nthreads> mpirun -n <nproc> bin/testNESOParticles

Contributing

  • Please branch from and create PRs into the dev branch.
  • Please run cmake-format on any CMake changes.
  • Please run clang-format (version 14.0.0) on any C++ changes.