Reorganized domdec initialization
authorBerk Hess <hess@kth.se>
Tue, 2 Dec 2014 20:51:15 +0000 (21:51 +0100)
committerMark Abraham <mark.j.abraham@gmail.com>
Sun, 27 Dec 2015 03:47:44 +0000 (14:47 +1100)
commitd0ceb2e5ab195dbffb159e07f0974d04e25dc70f
tree12e545e0ae89805c74ef53f40100af2a7cc50672
parent600184f14d8c361372456d8c74bd5d45313f7adf
Reorganized domdec initialization

The number of external domain decomposition initialization calls
has been reduced from 5 to 2. The zone setup has been moved up,
in preparation for vacuum support for the Verlet scheme.
The number of PME ranks now get passed to init_domain_decomposition
as an argument instead of setting cr->npmenodes in mdrun.cpp.
Removed the (buggy) option for sorting cgs less frequently.
Also added const qualifiers for parameters in all domdec functions.

Change-Id: Icf320ff3b9c86b782ddbde5ed6dd5013dff8c2a8
17 files changed:
docs/user-guide/environment-variables.rst
src/gromacs/domdec/domdec.cpp
src/gromacs/domdec/domdec.h
src/gromacs/domdec/domdec_constraints.cpp
src/gromacs/domdec/domdec_constraints.h
src/gromacs/domdec/domdec_internal.h
src/gromacs/domdec/domdec_setup.cpp
src/gromacs/domdec/domdec_topology.cpp
src/gromacs/fileio/checkpoint.cpp
src/gromacs/fileio/checkpoint.h
src/gromacs/gmxana/gmx_pme_error.cpp
src/gromacs/mdlib/mdrun.h
src/gromacs/mdlib/vsite.cpp
src/gromacs/mdlib/vsite.h
src/programs/mdrun/mdrun.cpp
src/programs/mdrun/runner.cpp
src/programs/mdrun/runner.h