forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1546 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
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commit
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@ -334,7 +334,7 @@ description:
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</P>
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<DIV ALIGN=center><TABLE BORDER=1 >
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<TR ALIGN="center"><TD ><A HREF = "compute_centro_atom.html">centro/atom</A></TD><TD ><A HREF = "compute_coord_atom.html">coord/atom</A></TD><TD ><A HREF = "compute_displace_atom.html">displace/atom</A></TD><TD ><A HREF = "compute_group_group.html">group/group</A></TD><TD ><A HREF = "compute_ke_atom.html">ke/atom</A></TD><TD ><A HREF = "compute_pe.html">pe</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_pe_atom.html">pe/atom</A></TD><TD ><A HREF = "compute_pressure.html">pressure</A></TD><TD ><A HREF = "compute_rotate_dipole.html">rotate/dipole</A></TD><TD ><A HREF = "compute_rotate_gran.html">rotate/gran</A></TD><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD><TD ><A HREF = "compute_sum.html">sum</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_pe_atom.html">pe/atom</A></TD><TD ><A HREF = "compute_pressure.html">pressure</A></TD><TD ><A HREF = "compute_reduce.html">reduce</A></TD><TD ><A HREF = "compute_rotate_dipole.html">rotate/dipole</A></TD><TD ><A HREF = "compute_rotate_gran.html">rotate/gran</A></TD><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD></TR>
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<TR ALIGN="center"><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_deform.html">temp/deform</A></TD><TD ><A HREF = "compute_temp_dipole.html">temp/dipole</A></TD><TD ><A HREF = "compute_temp_partial.html">temp/partial</A></TD><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_temp_region.html">temp/region</A>
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</TD></TR></TABLE></DIV>
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@ -117,10 +117,10 @@ available in LAMMPS:
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<LI><A HREF = "compute_pe.html">pe</A> - potential energy
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<LI><A HREF = "compute_pe_atom.html">pe/atom</A> - potential energy for each atom
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<LI><A HREF = "compute_pressure.html">pressure</A> - total pressure and pressure tensor
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<LI><A HREF = "compute_reduce.html">reduce</A> - combine per-atom quantities into a single global value
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<LI><A HREF = "compute_rotate_dipole.html">rotate/dipole</A> - rotational energy of dipolar atoms
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<LI><A HREF = "compute_rotate_gran.html">rotate/gran</A> - rotational energy of granular atoms
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<LI><A HREF = "compute_stress_atom.html">stress/atom</A> - stress tensor for each atom
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<LI><A HREF = "compute_sum.html">sum</A> - sum per-atom quantities to a global value
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<LI><A HREF = "compute_temp.html">temp</A> - temperature of group of atoms
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<LI><A HREF = "compute_temp_asphere.html">temp/asphere</A> - temperature of aspherical particles
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<LI><A HREF = "compute_temp_deform.html">temp/deform</A> - temperature excluding box deformation velocity
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@ -0,0 +1,106 @@
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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 reduce 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 reduce mode input1 input2 ...
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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>reduce = style name of this compute command
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<LI>mode = <I>sum</I> or <I>min</I> or <I>max</I>
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<LI>one or more inputs can be listed
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<LI>input = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[N], f_ID, f_ID[N], v_name
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<PRE> x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
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c_ID = per-atom scalar value calculated by a compute with ID
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c_ID[N] = Nth component of per-atom vector calculated by a compute with ID
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f_ID = per-atom scalar value calculated by a fix with ID
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f_ID[N] = Nth component of per-atom vector calculated by a fix with ID
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v_name = per-atom value calculated by an atom-style variable with name
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</PRE>
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>compute 1 all reduce sum c_force
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compute 2 all reduce min c_press<B>2</B> f_ave v_myKE
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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 calculation that "reduces" one or more per-atom inputs across
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all atoms in the group to yield a single global scalar for each listed
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input. The resulting value(s) can be accessed by any command that
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uses global computes, e.g. the <A HREF = "therml_style.html">thermo custom</A>
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command or <A HREF = "fix_ave_time.html">fix ave/time</A> command or by a
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<A HREF = "variable.html">variable</A> command. See <A HREF = "Section_howto.html#4_15">this
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section</A> of the documentation for an overview
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of output options.
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</P>
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<P>The reduction operation is specified by the <I>mode</I> setting. The <I>sum</I>
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option adds the per-atom quantities into a global total. The <I>min</I> or
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<I>max</I> options find the minimum or maximum value across all per-atom
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quantities.
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</P>
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<P>Each listed input is operated on independently. The group specified
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with the command means only atoms within the group contribute to the
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result. Note that the input that produces the per-atom quantities may
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define its own group which affects the quantities it returns. For
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example, if a per-atom compute is used as an input, it will generate
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values of 0.0 for atoms that are not in the group specified for that
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compute.
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</P>
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<P>Each listed input can be an atom attribute (position, velocity, force
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component) or can be the result of a <A HREF = "compute.html">compute</A> or
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<A HREF = "fix.html">fix</A> or the evaluation of an atom-style
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<A HREF = "variable.html">variable</A>. In the latter cases, the compute, fix, or
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variable must produce per-atom quantities, not a global quantity.
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</P>
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<P><A HREF = "compute.html">Computes</A> that produce per-atom quantities are those
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which have the word <I>atom</I> in their style name. See the doc pages for
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individual <A HREF = "fix.html">fixes</A> to determine which ones produce per-atom
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quantities. <A HREF = "variable.html">Variables</A> of style <I>atom</I> are the only
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ones that can be used with this compute since all other variable
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styles produce global quantities.
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</P>
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<P>If a single input is specified this compute produces a global scalar
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value. If multiple inputs are specified, this compute produces a
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vector of global values, the length of which is equal to the number of
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inputs specified.
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</P>
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<P>The value(s) produced by this compute are all "extensive", meaning
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their value scales linearly with the number of atoms involved. If
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normalized values are desired, this compute can be accessed by the
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<A HREF = "thermo_style.html">thermo_style custom</A> command with <A HREF = "thermo_modify.html">thermo_modify
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norm yes</A> set as an option. Or it can be accessed
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by a <A HREF = "variable.html">variable</A> that divides by the appropriate atom
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count.
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</P>
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<P><B>Output info:</B>
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</P>
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<P>The scalar and vector values calculated by this compute are
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"extensive", meaning they scale with the number of atoms in the
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simulation.
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</P>
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<P><B>Restrictions:</B> none
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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.html">compute</A>, <A HREF = "fix.html">fix</A>, <A HREF = "variable.html">variable</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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@ -0,0 +1,95 @@
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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compute reduce command :h3
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[Syntax:]
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compute ID group-ID reduce mode input1 input2 ... :pre
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ID, group-ID are documented in "compute"_compute.html command :ulb,l
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reduce = style name of this compute command :l
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mode = {sum} or {min} or {max} :l
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one or more inputs can be listed :l
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input = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID\[N\], f_ID, f_ID\[N\], v_name :l
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x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
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c_ID = per-atom scalar value calculated by a compute with ID
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c_ID\[N\] = Nth component of per-atom vector calculated by a compute with ID
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f_ID = per-atom scalar value calculated by a fix with ID
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f_ID\[N\] = Nth component of per-atom vector calculated by a fix with ID
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v_name = per-atom value calculated by an atom-style variable with name :pre
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:ule
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[Examples:]
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compute 1 all reduce sum c_force
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compute 2 all reduce min c_press[2] f_ave v_myKE :pre
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[Description:]
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Define a calculation that "reduces" one or more per-atom inputs across
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all atoms in the group to yield a single global scalar for each listed
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input. The resulting value(s) can be accessed by any command that
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uses global computes, e.g. the "thermo custom"_therml_style.html
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command or "fix ave/time"_fix_ave_time.html command or by a
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"variable"_variable.html command. See "this
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section"_Section_howto.html#4_15 of the documentation for an overview
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of output options.
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The reduction operation is specified by the {mode} setting. The {sum}
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option adds the per-atom quantities into a global total. The {min} or
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{max} options find the minimum or maximum value across all per-atom
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quantities.
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Each listed input is operated on independently. The group specified
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with the command means only atoms within the group contribute to the
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result. Note that the input that produces the per-atom quantities may
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define its own group which affects the quantities it returns. For
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example, if a per-atom compute is used as an input, it will generate
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values of 0.0 for atoms that are not in the group specified for that
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compute.
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Each listed input can be an atom attribute (position, velocity, force
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component) or can be the result of a "compute"_compute.html or
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"fix"_fix.html or the evaluation of an atom-style
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"variable"_variable.html. In the latter cases, the compute, fix, or
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variable must produce per-atom quantities, not a global quantity.
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"Computes"_compute.html that produce per-atom quantities are those
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which have the word {atom} in their style name. See the doc pages for
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individual "fixes"_fix.html to determine which ones produce per-atom
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quantities. "Variables"_variable.html of style {atom} are the only
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ones that can be used with this compute since all other variable
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styles produce global quantities.
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If a single input is specified this compute produces a global scalar
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value. If multiple inputs are specified, this compute produces a
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vector of global values, the length of which is equal to the number of
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inputs specified.
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The value(s) produced by this compute are all "extensive", meaning
|
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their value scales linearly with the number of atoms involved. If
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normalized values are desired, this compute can be accessed by the
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"thermo_style custom"_thermo_style.html command with "thermo_modify
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norm yes"_thermo_modify.html set as an option. Or it can be accessed
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by a "variable"_variable.html that divides by the appropriate atom
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count.
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[Output info:]
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The scalar and vector values calculated by this compute are
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"extensive", meaning they scale with the number of atoms in the
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simulation.
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[Restrictions:] none
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[Related commands:]
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"compute"_compute.html, "fix"_fix.html, "variable"_variable.html
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[Default:] none
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