mirror of https://github.com/lammps/lammps.git
78 lines
2.9 KiB
HTML
78 lines
2.9 KiB
HTML
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<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>compute temp/deform/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>compute ID group-ID temp/deform/eff
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</PRE>
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<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
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<LI>temp/deform/eff = style name of this compute command
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>compute myTemp all temp/deform/eff
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Define a computation that calculates the temperature of a group of
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nuclei and electrons using the electron force field, after subtracting
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out a streaming velocity induced by the simulation box changing size
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and/or shape, for example in a non-equilibrium MD (NEMD) simulation.
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The size/shape change is induced by use of the <A HREF = "fix_deform_eff.html">fix
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deform/eff</A> command. A compute of this style is
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created by the <A HREF = "fix_nvt_sllod_eff.html">fix nvt/sllod/eff</A> command to
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compute the thermal temperature of atoms for thermostatting purposes.
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A compute of this style can also be used by any command that computes
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a temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_nh.html">fix
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npt/eff</A>, etc.
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</P>
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<P>The calculation performed by this compute is exactly like that
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described by the <A HREF = "compute_temp_deform.html">compute temp/deform</A>
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command, except that the formula for the temperature includes the
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radial electron velocity contributions, as discussed by the <A HREF = "compute_temp_eff.html">compute
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temp/eff</A> command. Note that only the
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translational degrees of freedom for each nuclei or electron are
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affected by the streaming velocity adjustment. The radial velocity
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component of the electrons is not affected.
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</P>
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<P><B>Output info:</B>
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</P>
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<P>This compute calculates a global scalar (the temperature) and a global
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vector of length 6 (KE tensor), which can be accessed by indices 1-6.
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These values can be used by any command that uses global scalar or
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vector values from a compute as input. See <A HREF = "Section_howto.html#4_15">this
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section</A> for an overview of LAMMPS output
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options.
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</P>
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<P>The scalar value calculated by this compute is "intensive". The
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vector values are "extensive".
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</P>
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<P>The scalar value will be in temperature <A HREF = "units.html">units</A>. The
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vector values will be in energy <A HREF = "units.html">units</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 compute 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><B>Related commands:</B>
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</P>
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<P><A HREF = "compute_temp_ramp.html">compute temp/ramp</A>, <A HREF = "fix_deform_eff.html">fix
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deform/eff</A>, <A HREF = "fix_nvt_sllod_eff.html">fix
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nvt/sllod/eff</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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