Gmxapi 50 #63
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Gmxapi 50 #63
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Begin 0.0.6 development cycle
We call gmx::initialize() in the import code and gmx::finalize() on the destruction of an object stored as a module variable. This means that if we want mpi4py to manage MPI initialization and deinitialization, we need to import it before importing gmx. To do: we need to pass a communicator to GROMACS without initializing or finalizing MPI. We should probably do that when sessions are launched in a context. We should probably store a "current context" as a module member variable, and we could tie MPI initialization and deinitialization to that with the caveat that, once created, the first context to initialize MPI needs to be the last one to use it. To support all of this, we need to make substantial updates to GROMACS to use a received subcommunicator instead of MPI_COMM_WORLD. For the moment, we should be able to use MPI_COMM_WORLD if we prohibit running jobs whose workflow width does not match the MPI width. We can't use ensembles, though, until we manage the communicator. Mark's suggestion the quickest band-aid is to override the definition of MPI_COMM_WORLD and manage a global variable in basenetwork.h.
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work in progress
development toward issue #50