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Created by M. Eric Irrgang@eirrgangMaintainer0 of 4 tasks completed0/4 tasks

Clean up MPI vs. tMPI library context management.

Follow up from #3644 (closed)

Relates to #3650

  • Merge gmxapi::MpiContextManager and gmx::init/gmx::finalize
  • Improve RAII semantics for "MpiContext". Either find a way to join the initialization of thread-MPI context with its acquisition or consider alternatives to using such an object in the corresponding tMPI program scope.
  • Clarify the SimulationContext invariant(s). Encode the invariant(s) with strong typing to improve readability across tMPI vs. MPI builds.
  • Encapsulate the libraryCommunicator from the MPI SimulationContext into a PhysicalNodeCommunicator. (tMPI can have an unset std::optional or similar if such resources cannot be provided through SimulationContext on this code path.)

Still deferred

#3644 (closed) notes that multisim is reasonably a higher-level detail that can be separated into layers, such that SimultionContext can abstractly present the simulator with a single communicator or abstract communication resources. We should reserve such discussions for separately tracked issues.