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lammps/doc/fix_nve_limit.txt
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fix_nve_limit.txt
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
fix nve/limit command :h3
[Syntax:]
fix ID group-ID nve/limit xmax :pre
ID, group-ID are documented in "fix"_fix.html command
nve = style name of this fix command
xmax = maximum distance an atom can move in one timestep (distance units) :ul
[Examples:]
fix 1 all nve/limit 0.1 :pre
[Description:]
Perform constant NVE updates of position and velocity for atoms in the
group each timestep. A limit is imposed on the maximum distance an
atom can move in one timestep. This is useful when starting a
simulation with a configuration containing highly overlapped atoms.
Normally this would generate huge forces which would blow atoms out of
the simulation box, causing LAMMPS to stop with an error.
Using this fix can overcome that problem. Forces on atoms must still
be computable (which typically means 2 atoms must have a separation
distance > 0.0). But large velocities generated by large forces are
reset to a value that corresponds to a displacement of length {xmax}
in a single timestep. {Xmax} is specified in distance units; see the
"units"_units.html command for details. The value of {xmax} should be
consistent with the neighbor skin distance and the frequency of
neighbor list re-building, so that pairwise interactions are not
missed on successive timesteps as atoms move. See the
"neighbor"_neighbor.html and "neigh_modify"_neigh_modify.html commands
for details.
Note that if a velocity reset occurs the integrator will not conserve
energy. On steps where no velocity resets occur, this integrator is
exactly like the "fix nve"_fix_nve.html command. Since forces are
unaltered, pressures computed by thermodynamic output will still be
very large for overlapped configurations.
[Restart, fix_modify, output, run start/stop, minimize info:]
No information about this fix is written to "binary restart
files"_restart.html. None of the "fix_modify"_fix_modify.html options
are relevant to this fix.
This fix computes a scalar quantity which is the count of how many
updates of atom's velocity/position were limited by the maximum
distance criterion. This should be roughly the number of atoms so
affected, except that updates occur at both the beginning and end of a
timestep in a velocity Verlet timestepping algorithm. This is a
cumulative quantity for the current run, but is re-initialized to
zero each time a run is performed. This value can be accessed by
various "output commands"_Section_howto.html#4_15. The scalar value
calculated by this fix is "extensive", meaning it scales with the
number of atoms in the simulation.
No parameter of this fix can be used with the {start/stop} keywords of
the "run"_run.html command. This fix is not invoked during "energy
minimization"_minimize.html.
[Restrictions:] none
[Related commands:]
"fix nve"_fix_nve.html, "fix nve/noforce"_fix_nve_noforce.html,
"pair_style soft"_pair_soft.html
[Default:] none
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