Spatial domain decomposition (for parallelization over MPI)

Collaboration diagram for Spatial domain decomposition (for parallelization over MPI):

Description

Manages the decomposition of the simulation volume over MPI ranks to try to distribute work evenly with minimal communication overheads.

Todo:

Get domdec stuff out of mdtypes/commrec.h

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Files
file	dlbtiming.h
	This file declares functions for timing the load imbalance due to domain decomposition.
file	domdec.h
	This file declares functions for mdrun to call to manage the details of its domain decomposition.
file	domdec_box.cpp
	This file defines functions used by the domdec module for (bounding) box and pbc information generation.
file	domdec_constraints.cpp
	This file implements functions for domdec to use while managing inter-atomic constraints.
file	domdec_constraints.h
	This file declares functions for domdec to use while managing inter-atomic constraints.
file	domdec_internal.h
	Declares implementation functions and types for the domain decomposition module.
file	domdec_network.cpp
	This file defines functions for (mostly) the domdec module to use MPI functionality.
file	domdec_network.h
	This file declares functions for (mostly) the domdec module to use MPI functionality.
file	domdec_setup.cpp
	This file defines functions used by the domdec module in its initial setup phase.
file	domdec_specatomcomm.cpp
	This file implements functions for domdec to use while managing inter-atomic constraints.
file	domdec_specatomcomm.h
	This file declares functions for domdec to use while managing communication of atoms required for special purposes.
file	domdec_struct.h
	Declares structures related to domain decomposition.
file	domdec_topology.cpp
	This file defines functions used by the domdec module while managing the construction, use and error checking for topologies local to a DD rank.
file	domdec_vsite.cpp
	This file implements functions for domdec to use while managing inter-atomic constraints.
file	domdec_vsite.h
	This file declares functions for domdec to use while managing virtual sites.
file	ga2la.h
	Defines structures and functions for mapping from global to local atom indices. The functions are performance critical and should be inlined.
file	hash.h
	This file declares functions for a simple hash map used by domain decomposition.