(75cb5f13) · Commits · 郑智淋 / lammps

doc/compute.html

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		@@ -211,6 +211,7 @@ available in LAMMPS:
		<LI><A HREF = "compute_temp_ramp.html">temp/ramp</A> - temperature excluding ramped velocity component
		<LI><A HREF = "compute_temp_region.html">temp/region</A> - temperature of a region of atoms
		<LI><A HREF = "compute_temp_sphere.html">temp/sphere</A> - temperature of spherical particles
		<LI><A HREF = "compute_ti.html">ti</A> - thermodyanmic integration free energy values
		</UL>
		<P>There are also additional compute styles submitted by users which are
		included in the LAMMPS distribution. The list of these with links to

+2 −1

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		@@ -205,7 +205,8 @@ available in LAMMPS:
		"temp/profile"_compute_temp_profile.html - temperature excluding a binned velocity profile
		"temp/ramp"_compute_temp_ramp.html - temperature excluding ramped velocity component
		"temp/region"_compute_temp_region.html - temperature of a region of atoms
		"temp/sphere"_compute_temp_sphere.html - temperature of spherical particles :ul
		"temp/sphere"_compute_temp_sphere.html - temperature of spherical particles
		"ti"_compute_ti.html - thermodyanmic integration free energy values :ul

		There are also additional compute styles submitted by users which are
		included in the LAMMPS distribution. The list of these with links to

+13 −1

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		@@ -71,13 +71,25 @@ to be specified in an input script that reads a restart file.
		<A HREF = "run_style.html">run_style respa</A> command. It does not support the
		<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
		</P>
		<P>This pair style tallies an "occupancy" count of how many Gaussian-well
		sites have an atom within the distance at which the force is a maximum
		= sqrt(0.5/b). This quantity can be accessed via the <A HREF = "compute_pair.html">compute
		pair</A> command as a vector of values of length 1.
		</P>
		<P>To print this quantity to the log file (with a descriptive column
		heading) the following commands could be included in an input script:
		</P>
		<PRE>compute gauss all pair gauss
		variable occ equal c_gauss[1]
		thermo_style custom step temp epair v_occ
		</PRE>
		<HR>

		<P><B>Restrictions:</B> none
		</P>
		<P><B>Related commands:</B>
		</P>
		<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_adapt.html">fix adapt</A>
		<P><A HREF = "pair_coeff.html">pair_coeff</A>
		</P>
		<P><B>Default:</B> none
		</P>

+13 −1

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		@@ -68,12 +68,24 @@ This pair style can only be used via the {pair} keyword of the
		"run_style respa"_run_style.html command. It does not support the
		{inner}, {middle}, {outer} keywords.

		This pair style tallies an "occupancy" count of how many Gaussian-well
		sites have an atom within the distance at which the force is a maximum
		= sqrt(0.5/b). This quantity can be accessed via the "compute
		pair"_compute_pair.html command as a vector of values of length 1.

		To print this quantity to the log file (with a descriptive column
		heading) the following commands could be included in an input script:

		compute gauss all pair gauss
		variable occ equal c_gauss\[1\]
		thermo_style custom step temp epair v_occ :pre

		:line

		[Restrictions:] none

		[Related commands:]

		"pair_coeff"_pair_coeff.html, "fix adapt"_fix_adapt.html
		"pair_coeff"_pair_coeff.html

		[Default:] none