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clarify docs on what energy is monitored 

changes to the energy only consider the kinetic energy, so make that explicit in the augmented `fix dt/reset` docs
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Axel Kohlmeyer 2018-05-31 17:32:19 -04:00 committed by GitHub
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1 changed files with 5 additions and 5 deletions
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doc/src/fix_dt_reset.txt
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@ -21,7 +21,7 @@ Xmax = maximum distance for an atom to move in one timestep (distance units)
zero or more keyword/value pairs may be appended
keyword = {emax} or {units} :ul
{emax} value = Emax
Emax = maximum energy change for an atom in one timestep (energy units)
Emax = maximum kinetic energy change for an atom in one timestep (energy units)
{units} value = {lattice} or {box}
lattice = Xmax is defined in lattice units
box = Xmax is defined in simulation box units :pre
@ -36,7 +36,7 @@ fix 5 all dt/reset 5 NULL 0.001 0.5 emax 30 units box :pre
Reset the timestep size every N steps during a run, so that no atom
moves further than Xmax, based on current atom velocities and forces,
and (optionally) no atom's energy changes more than Emax.
and (optionally) no atom's kinetic energy changes by more than Emax.
This can be useful when starting from a configuration with overlapping
atoms, where forces will be large. Or it can be useful when running
an impact simulation where one or more high-energy atoms collide with
@ -53,8 +53,8 @@ would require the solution to a quartic equation, a cheaper estimate
is generated. The estimate is conservative in that the atom's
displacement is guaranteed not to exceed {Xmax}, though it may be
smaller. Also, if the {Emax} value is given, for each atom, the
timestep is limited to a value that allows the atom's energy to change
by at most {Emax}.
timestep is limited to a value that allows the atom's kinetic energy
to change by at most {Emax}.
Given this putative timestep for each atom, the minimum timestep value
across all atoms is computed. Then the {Tmin} and {Tmax} bounds are
@ -93,4 +93,4 @@ minimization"_minimize.html.
[Default:]
The option defaults is units = lattice, and no energy change limit.
The option defaults is units = lattice, and no kinetic energy change limit.