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(parent: 85696d4) | patch
Enable TPI with the Verlet cut-off scheme
authorBerk Hess <hess@kth.se>
Tue, 10 Sep 2019 09:01:19 +0000 (11:01 +0200)
committerMagnus Lundborg <magnus.lundborg@scilifelab.se>
Thu, 12 Sep 2019 09:15:57 +0000 (11:15 +0200)
commit39566cbfcc728d30750c534d1f12917ff35aafc3
tree5b59c5eb65bbb2da6d055dd81a888cf1e639e20ftree | snapshot
parent85696d4529880365df48c56ed316d518db39d3c7commit | diff
Enable TPI with the Verlet cut-off scheme

This requires a special treatment for the nbnxm gridding and search,
with one grid for the system to insert in and one grid for
the molecule to insert.
Also reenabled the TPI tests.

Change-Id: Ia3888daf4b06a94b0a7a03ec17b7bbe27084ac3d
18 files changed:
docs/user-guide/mdp-options.rst diff | blob | history
src/gromacs/gmxpreprocess/readir.cpp diff | blob | history
src/gromacs/mdlib/forcerec.cpp diff | blob | history
src/gromacs/mdlib/sim_util.cpp diff | blob | history
src/gromacs/mdrun/runner.cpp diff | blob | history
src/gromacs/mdrun/tpi.cpp diff | blob | history
src/gromacs/nbnxm/grid.cpp diff | blob | history
src/gromacs/nbnxm/grid.h diff | blob | history
src/gromacs/nbnxm/gridset.cpp diff | blob | history
src/gromacs/nbnxm/gridset.h diff | blob | history
src/gromacs/nbnxm/nbnxm_setup.cpp diff | blob | history
src/gromacs/nbnxm/pairlist.cpp diff | blob | history
src/gromacs/nbnxm/pairsearch.cpp diff | blob | history
src/gromacs/nbnxm/pairsearch.h diff | blob | history
src/gromacs/taskassignment/resourcedivision.cpp diff | blob | history
src/gromacs/taskassignment/resourcedivision.h diff | blob | history
src/programs/mdrun/tests/CMakeLists.txt diff | blob | history
src/programs/mdrun/tests/tpitest.cpp diff | blob | history
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