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This commit is contained in:
Richard Berger
2020-11-16 16:23:21 -05:00
parent 251dcdf8a2
commit f6a1352be3
4 changed files with 24 additions and 28 deletions
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25
src/min.cpp
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@ -798,25 +798,20 @@ void Min::ev_setup()
}
/* ----------------------------------------------------------------------
TODO: comment
set eflag,vflag for current iteration
invoke matchstep() on all timestep-dependent computes to clear their arrays
eflag/vflag based on computes that need info on this ntimestep
always set eflag_global = 1, since need energy every iteration
eflag = 0 = no energy computation
eflag = 1 = global energy only
eflag = 2 = per-atom energy only
eflag = 3 = both global and per-atom energy
vflag = 0 = no virial computation (pressure)
vflag = 1 = global virial with pair portion via sum of pairwise interactions
vflag = 2 = global virial with pair portion via F dot r including ghosts
vflag = 4 = per-atom virial only
vflag = 5 or 6 = both global and per-atom virial
vflag = 8 = per-atom centroid virial only
vflag = 9 or 10 = both global and per-atom centroid virial
vflag = 12 = both per-atom virial and per-atom centroid virial
vflag = 13 or 15 = global, per-atom virial and per-atom centroid virial
eflag: set any or no bits
ENERGY_GLOBAL bit for global energy
ENERGY_ATOM bit for per-atom energy
vflag: set any or no bits, but GLOBAL/FDOTR bit cannot both be set
VIRIAL_PAIR bit for global virial as sum of pairwise terms
VIRIAL_FDOTR bit for global virial via F dot r
VIRIAL_ATOM bit for per-atom virial
VIRIAL_CENTROID bit for per-atom centroid virial
all force components (pair,bond,angle,...,kspace) use eflag/vflag
in their ev_setup() method to set local energy/virial flags
------------------------------------------------------------------------- */
void Min::ev_set(bigint ntimestep)