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fix_nvt_sllod_eff.html
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rLAMMPS lammps
fix_nvt_sllod_eff.html
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<HTML>
<CENTER><A
HREF =
"http://lammps.sandia.gov"
>
LAMMPS WWW Site
</A>
-
<A
HREF =
"Manual.html"
>
LAMMPS Documentation
</A>
-
<A
HREF =
"Section_commands.html#comm"
>
LAMMPS Commands
</A>
</CENTER>
<HR>
<H3>
fix nvt/sllod/eff command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
fix ID group-ID nvt/sllod/eff keyword value ...
</PRE>
<UL><LI>
ID, group-ID are documented in
<A
HREF =
"fix.html"
>
fix
</A>
command
<LI>
nvt/sllod/eff = style name of this fix command
<LI>
additional thermostat related keyword/value pairs from the
<A
HREF =
"fix_nh_eff.html"
>
fix nvt/eff
</A>
command can be appended
</UL>
<P><B>
Examples:
</B>
</P>
<PRE>
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>
<P><B>
Description:
</B>
</P>
<P>
Perform constant NVT integration to update positions and velocities
each timestep for nuclei and electrons in the group for the
<A
HREF =
"pair_eff.html"
>
electron
force field
</A>
model, using a Nose/Hoover temperature
thermostat. V is volume; T is temperature. This creates a system
trajectory consistent with the canonical ensemble.
</P>
<P>
The operation of this fix is exactly like that described by the
<A
HREF =
"fix_nvt_sllod.html"
>
fix
nvt/sllod
</A>
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
<A
HREF =
"fix_nh.html"
>
fix nvt, npt, and nph
</A>
doc
page), is performed with a
<A
HREF =
"compute_temp_deform_eff.html"
>
compute
temp/deform/eff
</A>
commmand that includes
the eFF contribution to the temperature from the electron radial
velocity.
</P>
<P><B>
Restart, fix_modify, output, run start/stop, minimize info:
</B>
</P>
<P>
This fix writes the state of the Nose/Hoover thermostat to
<A
HREF =
"restart.html"
>
binary
restart files
</A>
. See the
<A
HREF =
"read_restart.html"
>
read_restart
</A>
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.
</P>
<P>
The
<A
HREF =
"fix_modify.html"
>
fix_modify
</A>
<I>
temp
</I>
option is supported by this
fix. You can use it to assign a
<A
HREF =
"compute.html"
>
compute
</A>
you have
defined to this fix which will be used in its thermostatting
procedure.
</P>
<P>
The
<A
HREF =
"fix_modify.html"
>
fix_modify
</A>
<I>
energy
</I>
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
<A
HREF =
"thermo_style.html"
>
thermodynamic
output
</A>
.
</P>
<P>
This fix computes the same global scalar and global vector of
quantities as does the
<A
HREF =
"fix_nh_eff.html"
>
fix nvt/eff
</A>
command.
</P>
<P>
This fix can ramp its target temperature over multiple runs, using the
<I>
start
</I>
and
<I>
stop
</I>
keywords of the
<A
HREF =
"run.html"
>
run
</A>
command. See the
<A
HREF =
"run.html"
>
run
</A>
command for details of how to do this.
</P>
<P>
This fix is not invoked during
<A
HREF =
"minimize.html"
>
energy minimization
</A>
.
</P>
<P><B>
Restrictions:
</B>
</P>
<P>
This fix is part of the USER-EFF package. It is only enabled if
LAMMPS was built with that package. See the
<A
HREF =
"Section_start.html#start_3"
>
Making
LAMMPS
</A>
section for more info.
</P>
<P>
This fix works best without Nose-Hoover chain thermostats, i.e. using
tchain = 1. Setting tchain to larger values can result in poor
equilibration.
</P>
<P><B>
Related commands:
</B>
</P>
<P><A
HREF =
"fix_nve_eff.html"
>
fix nve/eff
</A>
,
<A
HREF =
"fix_nh_eff.html"
>
fix nvt/eff
</A>
,
<A
HREF =
"fix_langevin_eff.html"
>
fix
langevin/eff
</A>
,
<A
HREF =
"fix_nvt_sllod.html"
>
fix
nvt/sllod
</A>
,
<A
HREF =
"fix_modify.html"
>
fix_modify
</A>
,
<A
HREF =
"compute_temp_deform_eff.html"
>
compute
temp/deform/eff
</A>
</P>
<P><B>
Default:
</B>
</P>
<P>
Same as
<A
HREF =
"fix_nh_eff.html"
>
fix nvt/eff
</A>
, except tchain = 1.
</P>
<HR>
<A
NAME =
"Tuckerman"
></A>
<P><B>
(Tuckerman)
</B>
Tuckerman, Mundy, Balasubramanian, Klein, J Chem Phys,
106, 5615 (1997).
</P>
</HTML>
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