forked from lijiext/lammps
82 lines
3.1 KiB
HTML
82 lines
3.1 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 temp/rescale/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 temp/rescale/eff N Tstart Tstop window fraction
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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>temp/rescale/eff = style name of this fix command
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<LI>N = perform rescaling every N steps
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<LI>Tstart,Tstop = desired temperature at start/end of run (temperature units)
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<LI>window = only rescale if temperature is outside this window (temperature units)
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<LI>fraction = rescale to target temperature by this fraction
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>fix 3 flow temp/rescale/eff 10 1.0 100.0 0.02 1.0
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Reset the temperature of a group of nuclei and electrons in the
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<A HREF = "pair_eff.html">electron force field</A> model by explicitly rescaling
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their velocities.
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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_temp_rescale.html">fix
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temp/rescale</A> command, except that the rescaling
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is also applied to the radial electron velocity for electron
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particles.
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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>No information about this fix is written to <A HREF = "restart.html">binary restart
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files</A>.
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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 temperature <A HREF = "compute.html">compute</A>
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you have defined to this fix which will be used in its thermostatting
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procedure, as described above. For consistency, the group used by
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this fix and by the compute should be the same.
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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 implied by a velocity rescaling to the
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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 a global scalar which can be accessed by various
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<A HREF = "Section_howto.html#howto_15">output commands</A>. The scalar is the
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cummulative energy change due to this fix. The scalar value
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calculated by this fix is "extensive".
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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#start_3">Making
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LAMMPS</A> section for more info.
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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_langevin_eff.html">fix langevin/eff</A>, <A HREF = "fix_nh_eff.html">fix
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nvt/eff</A>, <A HREF = "fix_modify.html">fix_modify</A>,
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<A HREF = "fix_temp_rescale.html">fix_temp_rescale</A>,
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</P>
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<P><B>Default:</B> none
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</P>
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</HTML>
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