improve workload flags use in do_force()
The main force calculation schedule has evolved new features which were not integrated properly into the force flag data. These need to be cleaned up before work can proceed.
-
remove the GMX_FORCE_DO_NOT_NEED_NORMAL_FORCE
legacy flag which at from do_force() (also from do_md?) added in 07369a19 -
add haveFreeEnergyWork
to stepWork (per domain) (see do_force:1784) -
add haveLocalForceContribInCpuBuffer
to stepWork (?) -
add haveNonLocalForceContribInCpuBuffer
to stepWork (?) (see do_force():1962) -
consider combineMtsForcesBeforeHaloExchange
-
eliminate fr->useMts
indo_md()
anddo_force()
TODO / consider:
-
what does this comment mean: https://gitlab.com/gromacs/gromacs/-/blob/master/src/gromacs/mdlib/sim_util.cpp#L2186 @artemzhmurov -
MTS flags: nonbondedAtMtsLevel1, combineMtsForcesBeforeHaloExchange(moved to #4272)
Edited by Szilárd Páll