Meeting on ESPResSo test for test suite (2023‐07‐14)

In Espresso github:

• maintainer/benchmarks has simple cases. Best way to make sure that Espresso is working fine. Run with make -j<corecount> check_benchmarks

  • TO run independenly mpiexec -n 16 ./pypresso ../maintainer/benchmarks/lj.py
  • p3m, lb and lj scale to many cores (4000 or so).
    • Do they have GPU support? => They don't at the moment
    • Jean-Noel will open a PR to add GPU support, it is not there now => He'll push it to the development branch
  • with --help you get options. You can reduce number of particles per core --particles-per-core
  • n_iterations (in the benchmark file) can also be reduced to reduce the runtime
  • -DWITH_CUDA=OFF to make a CPU only build for Espresso
  • cmake . -DESPRESSO_CTEST_ARGS="-j$(nproc)" to allow ctest to use all cores (when calling from CMake's Makefiles)
  • It's pure MPI, so if you want to run on 4000 cores, you'll have to launch 4000 ranks.

• testsuite: 3 min, tests individual features of Espresso (run with make check_python and check_unit_tests). check_python covers everything, using the python interface. End users use this anyway. check_unit_tests uses CPP unit tests. They often bring issues to light quickly, but they don't cover the full codebase.

• samples has more complex cases

• prepare an easyconfig without CUDA support.( toolchain: foss )

  • Make Mesa / IPython optional dependency for Notebooks. (Add comments to the easyconfig)