forked from lijiext/lammps
101 lines
4.0 KiB
HTML
101 lines
4.0 KiB
HTML
<HTML>
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<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>
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</CENTER>
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<HR>
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<H3>fix nvt/sllod/eff command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>fix ID group-ID nvt/sllod/eff keyword value ...
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</PRE>
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<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
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<LI>nvt/sllod/eff = style name of this fix command
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<LI>additional thermostat related keyword/value pairs from the <A HREF = "fix_nh_eff.html">fix nvt/eff</A> command can be appended
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1
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fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1 drag 0.2
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Perform constant NVT integration to update positions and velocities
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each timestep for nuclei and electrons in the group for the <A HREF = "pair_eff.html">electron
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force field</A> model, using a Nose/Hoover temperature
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thermostat. V is volume; T is temperature. This creates a system
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trajectory consistent with the canonical ensemble.
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</P>
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<P>The operation of this fix is exactly like that described by the <A HREF = "fix_nvt_sllod.html">fix
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nvt/sllod</A> command, except that the radius and
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radial velocity of electrons are also updated and thermostatted.
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Likewise the temperature calculated by the fix, using the compute it
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creates (as discussed in the <A HREF = "fix_nh.html">fix nvt, npt, and nph</A> doc
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page), is performed with a <A HREF = "compute_temp_deform_eff.html">compute
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temp/deform/eff</A> commmand that includes
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the eFF contribution to the temperature from the electron radial
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velocity.
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</P>
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<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
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</P>
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<P>This fix writes the state of the Nose/Hoover thermostat to <A HREF = "restart.html">binary
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restart files</A>. See the <A HREF = "read_restart.html">read_restart</A>
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command for info on how to re-specify a fix in an input script that
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reads a restart file, so that the operation of the fix continues in an
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uninterrupted fashion.
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</P>
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<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
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fix. You can use it to assign a <A HREF = "compute.html">compute</A> you have
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defined to this fix which will be used in its thermostatting
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procedure.
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</P>
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<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
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fix to add the energy change induced by Nose/Hoover thermostatting to
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the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
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output</A>.
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</P>
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<P>This fix computes the same global scalar and global vector of
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quantities as does the <A HREF = "fix_nh_eff.html">fix nvt/eff</A> command.
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</P>
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<P>This fix can ramp its target temperature over multiple runs, using the
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<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command. See the
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<A HREF = "run.html">run</A> command for details of how to do this.
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</P>
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<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
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</P>
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<P><B>Restrictions:</B>
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</P>
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<P>This fix is part of the "user-eff" package. It is only enabled if
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LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
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LAMMPS</A> section for more info.
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</P>
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<P>This fix works best without Nose-Hoover chain thermostats, i.e. using
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tchain = 1. Setting tchain to larger values can result in poor
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equilibration.
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</P>
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<P><B>Related commands:</B>
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</P>
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<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
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langevin/eff</A>, <A HREF = "fix_nvt_sllod.html">fix
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nvt/sllod</A>, <A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "compute_temp_deform_eff.html">compute
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temp/deform/eff</A>
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</P>
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<P><B>Default:</B>
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</P>
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<P>Same as <A HREF = "fix_nh_eff.html">fix nvt/eff</A>, except tchain = 1.
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</P>
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<HR>
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<A NAME = "Tuckerman"></A>
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<P><B>(Tuckerman)</B> Tuckerman, Mundy, Balasubramanian, Klein, J Chem Phys,
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106, 5615 (1997).
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</P>
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</HTML>
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