Simplify make_pairlist() call signature
authorBerk Hess <hess@kth.se>
Fri, 11 Jan 2019 15:34:13 +0000 (16:34 +0100)
committerMark Abraham <mark.j.abraham@gmail.com>
Thu, 21 Feb 2019 05:36:24 +0000 (06:36 +0100)
commit23d8dc8ffdd40fd38feb514b38d9413d6e5f08a8
tree87035ba7e4a6392383c6170e46b23229849dfbb3
parent83dd594731d5d632101f8b3997b198d7062173f6
Simplify make_pairlist() call signature

The nonbonded_verlet_group_t struct is no longer needed now the local
and non-local interactions always use the same kernel types.
This simplifies the make_pairlist() and put_on_grid() call signature.
Removed direct access to kernel and ewald exclusion types from outside
the nbnxn module.
Merged the pruning setup and the transfer of the pairlist to the GPU
into nbnxn_make_pairlist().
Also removed the ePBC argument from nbnxn_put_on_grid().

Change-Id: Id96d7e5aa6ce846e9d38614f7edcdced89687799
19 files changed:
src/gromacs/domdec/partition.cpp
src/gromacs/mdlib/forcerec.cpp
src/gromacs/mdlib/forcerec.h
src/gromacs/mdlib/perf_est.cpp
src/gromacs/mdlib/sim_util.cpp
src/gromacs/nbnxm/cuda/nbnxm_cuda_data_mgmt.cu
src/gromacs/nbnxm/grid.cpp
src/gromacs/nbnxm/internal.h
src/gromacs/nbnxm/kerneldispatch.cpp
src/gromacs/nbnxm/nbnxm.h
src/gromacs/nbnxm/nbnxm_geometry.cpp
src/gromacs/nbnxm/nbnxm_geometry.h
src/gromacs/nbnxm/nbnxm_setup.cpp
src/gromacs/nbnxm/opencl/nbnxm_ocl_data_mgmt.cpp
src/gromacs/nbnxm/pairlist.cpp
src/gromacs/nbnxm/pairlist_tuning.cpp
src/gromacs/nbnxm/pairlistset.cpp [new file with mode: 0644]
src/gromacs/nbnxm/pairlistset.h
src/gromacs/nbnxm/prunekerneldispatch.cpp