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(parent: 21d45dd) | patch
Refactor PME atom handling
authorBerk Hess <hess@kth.se>
Wed, 15 May 2019 11:04:44 +0000 (13:04 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Wed, 19 Jun 2019 19:52:59 +0000 (21:52 +0200)
commit18fbb46641e9fa26c401ce2a85266d74308ba7c9
treecbbfc39023f291bcc801726ec41cec74fa129e65tree | snapshot
parent21d45dd2b30a6f565dac6403c788716ca84aa1b9commit | diff
Refactor PME atom handling

Converted pme_atomcomm_t to PmeAtomComm class.
The PME atom count on CPU without separate PME ranks is now set by
gmx_pme_reinit_atoms(), as for PME on GPU.
Made all coordinates in PME const and use arrayref where possible.

Change-Id: Iaeb59f8cee910e4c52f2f59016af85662b2109fb
20 files changed:
src/external/thread_mpi/include/thread_mpi/tmpi.h diff | blob | history
src/gromacs/domdec/mdsetup.cpp diff | blob | history
src/gromacs/ewald/pme.cpp diff | blob | history
src/gromacs/ewald/pme.h diff | blob | history
src/gromacs/ewald/pme_gather.cpp diff | blob | history
src/gromacs/ewald/pme_gather.h diff | blob | history
src/gromacs/ewald/pme_gpu_internal.cpp diff | blob | history
src/gromacs/ewald/pme_gpu_internal.h diff | blob | history
src/gromacs/ewald/pme_internal.h diff | blob | history
src/gromacs/ewald/pme_only.cpp diff | blob | history
src/gromacs/ewald/pme_redistribute.cpp diff | blob | history
src/gromacs/ewald/pme_redistribute.h diff | blob | history
src/gromacs/ewald/pme_spread.cpp diff | blob | history
src/gromacs/ewald/pme_spread.h diff | blob | history
src/gromacs/ewald/tests/pmetestcommon.cpp diff | blob | history
src/gromacs/ewald/tests/pmetestcommon.h diff | blob | history
src/gromacs/mdlib/force.cpp diff | blob | history
src/gromacs/mdlib/force.h diff | blob | history
src/gromacs/mdlib/sim_util.cpp diff | blob | history
src/gromacs/mdrun/runner.cpp diff | blob | history
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