Simplify PME step workload management
authorMark Abraham <mark.j.abraham@gmail.com>
Sun, 23 Feb 2020 14:13:01 +0000 (15:13 +0100)
committerJoe Jordan <e.jjordan12@gmail.com>
Thu, 5 Mar 2020 08:47:10 +0000 (09:47 +0100)
commitfce097a8a055825e4cea827eef1ac78167b7cba3
treed04ac943f30c7fd8288b0ddb531d0b135a10e13c
parentb16cc028cf9da6ae379f1ecf9586e01fa680d496
Simplify PME step workload management

Used StepWorkload further down into the PME code, rather than the
custom GMX_PME_* flags.

GMX_PME_CALC_POT was unused, so removed.

Spread, solve, and backFFT were always performed, so removed GMX_PME_*
flags and related booleans for them. Re-indented code that was behind
these branches that were always taken. Note that we don't always
calculate forces in PME (currently TPI, but perhaps soon also MC).

Change-Id: Ia7019a0042bde9ac04c3beacbf05f7af41c7ed3c
12 files changed:
src/gromacs/ewald/pme.cpp
src/gromacs/ewald/pme.h
src/gromacs/ewald/pme_gpu.cpp
src/gromacs/ewald/pme_gpu_internal.cpp
src/gromacs/ewald/pme_gpu_internal.h
src/gromacs/ewald/pme_gpu_settings.h
src/gromacs/ewald/pme_only.cpp
src/gromacs/ewald/pme_solve.cpp
src/gromacs/ewald/pme_solve.h
src/gromacs/ewald/tests/pmetestcommon.cpp
src/gromacs/mdlib/force.cpp
src/gromacs/mdlib/sim_util.cpp