Homec4science
Diffusion lammps (lammm-master) Browse

lammps/doc/src/fix_nvt_sllod_eff.txt
39d713b5a307lammm-master

Last Change
Raw File

fix_nvt_sllod_eff.txt
View Options

"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 nvt/sllod/eff command :h3
[Syntax:]
fix ID group-ID nvt/sllod/eff keyword value ... :pre
ID, group-ID are documented in "fix"_fix.html command
nvt/sllod/eff = style name of this fix command
additional thermostat related keyword/value pairs from the "fix nvt/eff"_fix_nh_eff.html command can be appended :ul
[Examples:]
fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1
fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1 drag 0.2 :pre
[Description:]
Perform constant NVT integration to update positions and velocities
each timestep for nuclei and electrons in the group for the "electron
force field"_pair_eff.html model, using a Nose/Hoover temperature
thermostat. V is volume; T is temperature. This creates a system
trajectory consistent with the canonical ensemble.
The operation of this fix is exactly like that described by the "fix
nvt/sllod"_fix_nvt_sllod.html command, except that the radius and
radial velocity of electrons are also updated and thermostatted.
Likewise the temperature calculated by the fix, using the compute it
creates (as discussed in the "fix nvt, npt, and nph"_fix_nh.html doc
page), is performed with a "compute
temp/deform/eff"_compute_temp_deform_eff.html commmand that includes
the eFF contribution to the temperature from the electron radial
velocity.
[Restart, fix_modify, output, run start/stop, minimize info:]
This fix writes the state of the Nose/Hoover thermostat to "binary
restart files"_restart.html. See the "read_restart"_read_restart.html
command for info on how to re-specify a fix in an input script that
reads a restart file, so that the operation of the fix continues in an
uninterrupted fashion.
The "fix_modify"_fix_modify.html {temp} option is supported by this
fix. You can use it to assign a "compute"_compute.html you have
defined to this fix which will be used in its thermostatting
procedure.
The "fix_modify"_fix_modify.html {energy} option is supported by this
fix to add the energy change induced by Nose/Hoover thermostatting to
the system's potential energy as part of "thermodynamic
output"_thermo_style.html.
This fix computes the same global scalar and global vector of
quantities as does the "fix nvt/eff"_fix_nh_eff.html command.
This fix can ramp its target temperature over multiple runs, using the
{start} and {stop} keywords of the "run"_run.html command. See the
"run"_run.html command for details of how to do this.
This fix is not invoked during "energy minimization"_minimize.html.
[Restrictions:]
This fix is part of the USER-EFF package. It is only enabled if
LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
This fix works best without Nose-Hoover chain thermostats, i.e. using
tchain = 1. Setting tchain to larger values can result in poor
equilibration.
[Related commands:]
"fix nve/eff"_fix_nve_eff.html, "fix nvt/eff"_fix_nh_eff.html, "fix
langevin/eff"_fix_langevin_eff.html, "fix
nvt/sllod"_fix_nvt_sllod.html, "fix_modify"_fix_modify.html, "compute
temp/deform/eff"_compute_temp_deform_eff.html
[Default:]
Same as "fix nvt/eff"_fix_nh_eff.html, except tchain = 1.
:line
:link(Tuckerman)
[(Tuckerman)] Tuckerman, Mundy, Balasubramanian, Klein, J Chem Phys,
106, 5615 (1997).
c4science · Help