(c7292cdb) · Commits · 郑智淋 / lammps

doc/Section_commands.html

+5 −5

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		@@ -347,11 +347,11 @@ each style or click on the style itself for a full description:
		</P>
		<DIV ALIGN=center><TABLE BORDER=1 >
		<TR ALIGN="center"><TD ><A HREF = "compute_angle_local.html">angle/local</A></TD><TD ><A HREF = "compute_bond_local.html">bond/local</A></TD><TD ><A HREF = "compute_cna_atom.html">cna/atom</A></TD><TD ><A HREF = "compute_com.html">com</A></TD><TD ><A HREF = "compute_coord_atom.html">coord/atom</A></TD><TD ><A HREF = "compute_damage_atom.html">damage/atom</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "compute_displace_atom.html">displace/atom</A></TD><TD ><A HREF = "compute_erotate_asphere.html">erotate/asphere</A></TD><TD ><A HREF = "compute_erotate_sphere.html">erotate/sphere</A></TD><TD ><A HREF = "compute_event_displace.html">event/displace</A></TD><TD ><A HREF = "compute_group_group.html">group/group</A></TD><TD ><A HREF = "compute_gyration.html">gyration</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "compute_heat_flux.html">heat/flux</A></TD><TD ><A HREF = "compute_ke.html">ke</A></TD><TD ><A HREF = "compute_ke_atom.html">ke/atom</A></TD><TD ><A HREF = "compute_msd.html">msd</A></TD><TD ><A HREF = "compute_pe.html">pe</A></TD><TD ><A HREF = "compute_pe_atom.html">pe/atom</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "compute_pressure.html">pressure</A></TD><TD ><A HREF = "compute_property_atom.html">property/atom</A></TD><TD ><A HREF = "compute_property_local.html">property/local</A></TD><TD ><A HREF = "compute_rdf.html">rdf</A></TD><TD ><A HREF = "compute_reduce.html">reduce</A></TD><TD ><A HREF = "compute_reduce.html">reduce/region</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD><TD ><A HREF = "compute_temp.html">temp</A></TD><TD ><A HREF = "compute_temp_asphere.html">temp/asphere</A></TD><TD ><A HREF = "compute_temp_com.html">temp/com</A></TD><TD ><A HREF = "compute_temp_deform.html">temp/deform</A></TD><TD ><A HREF = "compute_temp_partial.html">temp/partial</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "compute_temp_profile.html">temp/profile</A></TD><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD><TD ><A HREF = "compute_temp_region.html">temp/region</A></TD><TD ><A HREF = "compute_temp_sphere.html">temp/sphere</A>
		<TR ALIGN="center"><TD ><A HREF = "compute_dihedral_local.html">dihedral/local</A></TD><TD ><A HREF = "compute_displace_atom.html">displace/atom</A></TD><TD ><A HREF = "compute_erotate_asphere.html">erotate/asphere</A></TD><TD ><A HREF = "compute_erotate_sphere.html">erotate/sphere</A></TD><TD ><A HREF = "compute_event_displace.html">event/displace</A></TD><TD ><A HREF = "compute_group_group.html">group/group</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "compute_gyration.html">gyration</A></TD><TD ><A HREF = "compute_heat_flux.html">heat/flux</A></TD><TD ><A HREF = "compute_improper_local.html">improper/local</A></TD><TD ><A HREF = "compute_ke.html">ke</A></TD><TD ><A HREF = "compute_ke_atom.html">ke/atom</A></TD><TD ><A HREF = "compute_msd.html">msd</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "compute_pe.html">pe</A></TD><TD ><A HREF = "compute_pe_atom.html">pe/atom</A></TD><TD ><A HREF = "compute_pressure.html">pressure</A></TD><TD ><A HREF = "compute_property_atom.html">property/atom</A></TD><TD ><A HREF = "compute_property_local.html">property/local</A></TD><TD ><A HREF = "compute_rdf.html">rdf</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "compute_reduce.html">reduce</A></TD><TD ><A HREF = "compute_reduce.html">reduce/region</A></TD><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD><TD ><A HREF = "compute_temp.html">temp</A></TD><TD ><A HREF = "compute_temp_asphere.html">temp/asphere</A></TD><TD ><A HREF = "compute_temp_com.html">temp/com</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "compute_temp_deform.html">temp/deform</A></TD><TD ><A HREF = "compute_temp_partial.html">temp/partial</A></TD><TD ><A HREF = "compute_temp_profile.html">temp/profile</A></TD><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD><TD ><A HREF = "compute_temp_region.html">temp/region</A></TD><TD ><A HREF = "compute_temp_sphere.html">temp/sphere</A>
		</TD></TR></TABLE></DIV>

		<P>These are compute styles contributed by users, which can be used if

doc/Section_commands.txt

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		@@ -465,6 +465,7 @@ each style or click on the style itself for a full description:
		"com"_compute_com.html,
		"coord/atom"_compute_coord_atom.html,
		"damage/atom"_compute_damage_atom.html,
		"dihedral/local"_compute_dihedral_local.html,
		"displace/atom"_compute_displace_atom.html,
		"erotate/asphere"_compute_erotate_asphere.html,
		"erotate/sphere"_compute_erotate_sphere.html,
		@@ -472,6 +473,7 @@ each style or click on the style itself for a full description:
		"group/group"_compute_group_group.html,
		"gyration"_compute_gyration.html,
		"heat/flux"_compute_heat_flux.html,
		"improper/local"_compute_improper_local.html,
		"ke"_compute_ke.html,
		"ke/atom"_compute_ke_atom.html,
		"msd"_compute_msd.html,

doc/compute.html

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		@@ -173,6 +173,7 @@ available in LAMMPS:
		<LI><A HREF = "compute_com.html">com</A> - center-of-mass of group of atoms
		<LI><A HREF = "compute_coord_atom.html">coord/atom</A> - coordination number for each atom
		<LI><A HREF = "compute_damage_atom.html">damage/atom</A> - Peridynamic damage for each atom
		<LI><A HREF = "compute_dihedral_local.html">dihedral/local</A> - angle of each dihedral
		<LI><A HREF = "compute_displace_atom.html">displace/atom</A> - displacement of each atom
		<LI><A HREF = "compute_erotate_asphere.html">erotate/asphere</A> - rotational energy of aspherical particles
		<LI><A HREF = "compute_erotate_sphere.html">erotate/sphere</A> - rotational energy of spherical particles
		@@ -180,6 +181,7 @@ available in LAMMPS:
		<LI><A HREF = "compute_group_group.html">group/group</A> - energy/force between two groups of atoms
		<LI><A HREF = "compute_gyration.html">gyration</A> - radius of gyration of group of atoms
		<LI><A HREF = "compute_heat_flux.html">heat/flux</A> - heat flux through a group of atoms
		<LI><A HREF = "compute_improper_local.html">improper/local</A> - angle of each improper
		<LI><A HREF = "compute_ke.html">ke</A> - translational kinetic energy
		<LI><A HREF = "compute_ke_atom.html">ke/atom</A> - kinetic energy for each atom
		<LI><A HREF = "compute_msd.html">msd</A> - mean-squared displacement of group of atoms

doc/compute.txt

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		@@ -168,6 +168,7 @@ available in LAMMPS:
		"com"_compute_com.html - center-of-mass of group of atoms
		"coord/atom"_compute_coord_atom.html - coordination number for each atom
		"damage/atom"_compute_damage_atom.html - Peridynamic damage for each atom
		"dihedral/local"_compute_dihedral_local.html - angle of each dihedral
		"displace/atom"_compute_displace_atom.html - displacement of each atom
		"erotate/asphere"_compute_erotate_asphere.html - rotational energy of aspherical particles
		"erotate/sphere"_compute_erotate_sphere.html - rotational energy of spherical particles
		@@ -175,6 +176,7 @@ available in LAMMPS:
		"group/group"_compute_group_group.html - energy/force between two groups of atoms
		"gyration"_compute_gyration.html - radius of gyration of group of atoms
		"heat/flux"_compute_heat_flux.html - heat flux through a group of atoms
		"improper/local"_compute_improper_local.html - angle of each improper
		"ke"_compute_ke.html - translational kinetic energy
		"ke/atom"_compute_ke_atom.html - kinetic energy for each atom
		"msd"_compute_msd.html - mean-squared displacement of group of atoms

doc/compute_angle_local.html

+12 −6

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		@@ -21,17 +21,17 @@

		<LI>zero or more keywords may be appended

		<LI>keyword = <I>theta</I> or <I>energy</I>
		<LI>keyword = <I>theta</I> or <I>eng</I>

		<PRE> <I>theta</I> = tabulate angles
		<I>energy</I> = tabulate angle energies
		<I>eng</I> = tabulate angle energies
		</PRE>

		</UL>
		<P><B>Examples:</B>
		</P>
		<PRE>compute 1 all angle/local theta
		compute 1 all angle/local theta energy
		compute 1 all angle/local eng theta
		</PRE>
		<P><B>Description:</B>
		</P>
		@@ -40,10 +40,16 @@ The number of datums generated, aggregated across all processors,
		equals the number of angles in the system.
		</P>
		<P>The local data stored by this command is generated by looping over all
		the atoms owned on a processor and their angles. An angle will only be
		included if all 3 atoms in the angle are in the specified compute group.
		the atoms owned on a processor and their angles. An angle will only
		be included if all 3 atoms in the angle are in the specified compute
		group. Any angles that have been broken (see the
		<A HREF = "angle_style.html">angle_style</A> command) by setting their angle type to
		0 are not included. Angles that have been turned off (see the <A HREF = "fix_shake.html">fix
		shake</A> or <A HREF = "delete_bonds.html">delete_bonds</A> commands) by
		setting their angle type negative are written into the file, but their
		energy will be 0.0.
		</P>
		<P>The output <I>theta</I> will be in degrees. The output <I>energy</I> will be in
		<P>The output <I>theta</I> will be in degrees. The output <I>eng</I> will be in
		energy <A HREF = "units.html">units</A>.
		</P>
		<P>Note that as atoms migrate from processor to processor, there will be

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