Add nbnxm kernel benchmark tool
commit8afa3de7942685a899414e16897620cbeeb4719a
authorBerk Hess <hess@kth.se>
Mon, 17 Jun 2019 07:49:56 +0000 (17 09:49 +0200)
committerPaul Bauer <paul.bauer.q@gmail.com>
Fri, 13 Sep 2019 10:56:35 +0000 (13 12:56 +0200)
tree30970e0a86a2a16d3084cf9f6abe7be100dbe7d3
parentfeba5ffb3d496bd939fd41318ec42298d7926648
Add nbnxm kernel benchmark tool

This change adds a tool for benchmarking nearly all different
flavors of the Nbnxm non-bonded kernels. The tools uses prepared
coordinate input, to minimize the dependencies on the GROMACS
code base. Currently some there are some minor mdlib and ewald
dependencies beyond the Nbnxm dependency.

Also adds basic end-to-end test.

TODO: Make this tool a separate target with minimal dependencies
      on the rest of GROMACS.

Change-Id: Id9b31ccf9f372af873e08c5dd2b97fb8e5df6eef
12 files changed:
src/gromacs/nbnxm/CMakeLists.txt
src/gromacs/nbnxm/benchmark/bench_coords.h [new file with mode: 0644]
src/gromacs/nbnxm/benchmark/bench_setup.cpp [new file with mode: 0644]
src/gromacs/nbnxm/benchmark/bench_setup.h [new file with mode: 0644]
src/gromacs/nbnxm/benchmark/bench_system.cpp [new file with mode: 0644]
src/gromacs/nbnxm/benchmark/bench_system.h [new file with mode: 0644]
src/gromacs/nbnxm/gridset.cpp
src/programs/legacymodules.cpp
src/programs/mdrun/nonbonded_bench.cpp [new file with mode: 0644]
src/programs/mdrun/nonbonded_bench.h [new file with mode: 0644]
src/programs/mdrun/tests/CMakeLists.txt
src/programs/mdrun/tests/nonbonded_bench.cpp [new file with mode: 0644]