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Section_commands.htmlSection_modify.htmlchange_box.htmlcompute_angle.htmlcompute_angle_local.htmlcompute_angmom_chunk.htmlcompute_body_local.htmlcompute_bond.htmlcompute_bond_local.htmlcompute_chunk_atom.htmlcompute_com.htmlcompute_com_chunk.htmlcompute_dihedral.htmlcompute_dipole_chunk.htmlcompute_displace_atom.htmlcompute_dpd.htmlcompute_dpd_atom.htmlcompute_erotate_asphere.htmlcompute_erotate_rigid.htmlcompute_erotate_sphere.htmlcompute_erotate_sphere_atom.htmlcompute_group_group.htmlcompute_gyration.htmlcompute_gyration_chunk.htmlcompute_heat_flux.htmlcompute_improper.htmlcompute_inertia_chunk.htmlcompute_ke.htmlcompute_ke_atom.htmlcompute_ke_atom_eff.htmlcompute_ke_eff.htmlcompute_ke_rigid.htmlcompute_meso_e_atom.htmlcompute_meso_rho_atom.htmlcompute_meso_t_atom.htmlcompute_msd.htmlcompute_msd_chunk.htmlcompute_msd_nongauss.htmlcompute_omega_chunk.htmlcompute_pair.htmlcompute_pair_local.htmlcompute_pe.htmlcompute_pe_atom.htmlcompute_pressure.htmlcompute_property_atom.htmlcompute_property_chunk.htmlcompute_rdf.htmlcompute_reduce.htmlcompute_slice.htmlcompute_smd_contact_radius.htmlcompute_smd_hourglass_error.htmlcompute_smd_internal_energy.htmlcompute_smd_plastic_strain.htmlcompute_smd_plastic_strain_rate.htmlcompute_smd_rho.htmlcompute_smd_tlsph_defgrad.htmlcompute_smd_tlsph_dt.htmlcompute_smd_tlsph_num_neighs.htmlcompute_smd_tlsph_strain.htmlcompute_smd_tlsph_strain_rate.htmlcompute_smd_tlsph_stress.htmlcompute_smd_triangle_mesh_vertices.htmlcompute_smd_ulsph_num_neighs.htmlcompute_smd_ulsph_strain.htmlcompute_smd_ulsph_strain_rate.htmlcompute_smd_ulsph_stress.htmlcompute_smd_vol.htmlcompute_stress_atom.htmlcompute_temp.htmlcompute_temp_asphere.htmlcompute_temp_body.htmlcompute_temp_chunk.htmlcompute_temp_com.htmlcompute_temp_cs.htmlcompute_temp_deform.htmlcompute_temp_deform_eff.htmlcompute_temp_partial.htmlcompute_temp_profile.htmlcompute_temp_ramp.htmlcompute_temp_region.htmlcompute_temp_region_eff.htmlcompute_temp_rotate.htmlcompute_temp_sphere.htmlcompute_ti.htmlcompute_torque_chunk.htmlcompute_vacf.htmlcompute_vcm_chunk.htmlcompute_voronoi_atom.htmlcreate_atoms.htmldisplace_atoms.htmldump.htmldump_custom_vtk.htmldump_image.htmldump_modify.htmlfix_append_atoms.htmlfix_ave_chunk.htmlfix_ave_spatial.htmlfix_ave_spatial_sphere.htmlfix_deform.htmlfix_deposit.html
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@ -335,7 +335,7 @@ commands need only be used if a non-default value is desired.</p>
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</ol>
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<p>Set parameters that need to be defined before atoms are created or
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read-in from a file.</p>
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<p>The relevant commands are <a class="reference internal" href="units.html"><span class="doc">units</span></a>,
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<p>The relevant commands are <span class="xref doc">units</span>,
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<a class="reference internal" href="dimension.html"><span class="doc">dimension</span></a>, <a class="reference internal" href="newton.html"><span class="doc">newton</span></a>,
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<a class="reference internal" href="processors.html"><span class="doc">processors</span></a>, <a class="reference internal" href="boundary.html"><span class="doc">boundary</span></a>,
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<a class="reference internal" href="atom_style.html"><span class="doc">atom_style</span></a>, <a class="reference internal" href="atom_modify.html"><span class="doc">atom_modify</span></a>.</p>
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@ -404,7 +404,7 @@ in the command’s documentation.</p>
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<p>Initialization:</p>
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<p><a class="reference internal" href="atom_modify.html"><span class="doc">atom_modify</span></a>, <a class="reference internal" href="atom_style.html"><span class="doc">atom_style</span></a>,
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<a class="reference internal" href="boundary.html"><span class="doc">boundary</span></a>, <a class="reference internal" href="dimension.html"><span class="doc">dimension</span></a>,
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<a class="reference internal" href="newton.html"><span class="doc">newton</span></a>, <a class="reference internal" href="processors.html"><span class="doc">processors</span></a>, <a class="reference internal" href="units.html"><span class="doc">units</span></a></p>
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<a class="reference internal" href="newton.html"><span class="doc">newton</span></a>, <a class="reference internal" href="processors.html"><span class="doc">processors</span></a>, <span class="xref doc">units</span></p>
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<p>Atom definition:</p>
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<p><a class="reference internal" href="create_atoms.html"><span class="doc">create_atoms</span></a>, <a class="reference internal" href="create_box.html"><span class="doc">create_box</span></a>,
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<a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a>, <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a>,
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@ -575,7 +575,7 @@ in the command’s documentation.</p>
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<td><a class="reference internal" href="undump.html"><span class="doc">undump</span></a></td>
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<td><a class="reference internal" href="unfix.html"><span class="doc">unfix</span></a></td>
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</tr>
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<tr class="row-even"><td><a class="reference internal" href="units.html"><span class="doc">units</span></a></td>
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<tr class="row-even"><td><span class="xref doc">units</span></td>
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<td><a class="reference internal" href="variable.html"><span class="doc">variable</span></a></td>
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<td><a class="reference internal" href="velocity.html"><span class="doc">velocity</span></a></td>
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<td><a class="reference internal" href="write_coeff.html"><span class="doc">write_coeff</span></a></td>
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@ -254,7 +254,7 @@ parallel. E.g. don’t accumulate a bunch of data on a single processor
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and analyze it. You run the risk of seriously degrading the parallel
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efficiency.</li>
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<li>If your new feature reads arguments or writes output, make sure you
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follow the unit conventions discussed by the <a class="reference internal" href="units.html"><span class="doc">units</span></a>
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follow the unit conventions discussed by the <span class="xref doc">units</span>
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command.</li>
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<li>If you add something you think is truly useful and doesn’t impact
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LAMMPS performance when it isn’t used, send an email to the
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|
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@ -409,7 +409,7 @@ including this one, have been processed.</p>
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<hr class="docutils" />
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<p>The <em>units</em> keyword determines the meaning of the distance units used
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to define various arguments. A <em>box</em> value selects standard distance
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units as defined by the <a class="reference internal" href="units.html"><span class="doc">units</span></a> command, e.g. Angstroms for
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units as defined by the <span class="xref doc">units</span> command, e.g. Angstroms for
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units = real or metal. A <em>lattice</em> value means the distance units are
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in lattice spacings. The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have
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been previously used to define the lattice spacing.</p>
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|
|
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@ -158,7 +158,7 @@ number of sub_styles defined by the <a class="reference internal" href="angle_st
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or vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
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options.</p>
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<p>The vector values are “extensive” and will be in energy
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<a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
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<span class="xref doc">units</span>.</p>
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</div>
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<div class="section" id="restrictions">
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<h2>Restrictions</h2>
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|
|
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@ -181,7 +181,7 @@ keywords. The vector or array can be accessed by any command that
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uses local values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||
options.</p>
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<p>The output for <em>theta</em> will be in degrees. The output for <em>eng</em> will
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be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
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be in energy <span class="xref doc">units</span>.</p>
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</div>
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<div class="section" id="restrictions">
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<h2>Restrictions</h2>
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|
|
|
@ -191,7 +191,7 @@ These values can be accessed by any command that uses global array
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values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
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options.</p>
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<p>The array values are “intensive”. The array values will be in
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mass-velocity-distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
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mass-velocity-distance <span class="xref doc">units</span>.</p>
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</div>
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<div class="section" id="restrictions">
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<h2>Restrictions</h2>
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|
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@ -196,7 +196,7 @@ specified, a local array is produced where the number of columns = the
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number of keywords. The vector or array can be accessed by any
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command that uses local values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||
options.</p>
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<p>The <a class="reference internal" href="units.html"><span class="doc">units</span></a> for output values depend on the body style.</p>
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<p>The <span class="xref doc">units</span> for output values depend on the body style.</p>
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</div>
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<div class="section" id="restrictions">
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<h2>Restrictions</h2>
|
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|
|
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@ -158,7 +158,7 @@ These values can be used by any command that uses global scalar or
|
|||
vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||
options.</p>
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<p>The vector values are “extensive” and will be in energy
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<a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
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<span class="xref doc">units</span>.</p>
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</div>
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||||
<div class="section" id="restrictions">
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<h2>Restrictions</h2>
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|
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@ -187,9 +187,9 @@ local array is produced where the number of columns = the number of
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keywords. The vector or array can be accessed by any command that
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uses local values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||
options.</p>
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<p>The output for <em>dist</em> will be in distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||
output for <em>eng</em> will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The output for
|
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<em>force</em> will be in force <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
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<p>The output for <em>dist</em> will be in distance <span class="xref doc">units</span>. The
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||||
output for <em>eng</em> will be in energy <span class="xref doc">units</span>. The output for
|
||||
<em>force</em> will be in force <span class="xref doc">units</span>.</p>
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||||
</div>
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||||
<div class="section" id="restrictions">
|
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<h2>Restrictions</h2>
|
||||
|
|
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@ -644,7 +644,7 @@ and <em>crmax</em>.</p>
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be used. For non-orthogonal (triclinic) simulation boxes, only the
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||||
<em>reduced</em> option may be used.</p>
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||||
<p>A <em>box</em> value selects standard distance units as defined by the
|
||||
<a class="reference internal" href="units.html"><span class="doc">units</span></a> command, e.g. Angstroms for units = real or metal.
|
||||
<span class="xref doc">units</span> command, e.g. Angstroms for units = real or metal.
|
||||
A <em>lattice</em> value means the distance units are in lattice spacings.
|
||||
The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have been previously used to
|
||||
define the lattice spacing. A <em>reduced</em> value means normalized
|
||||
|
|
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@ -165,7 +165,7 @@ accessed by indices 1-3 by any command that uses global vector values
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from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The vector values are “intensive”. The vector values will be in
|
||||
distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
distance <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -189,7 +189,7 @@ values can be accessed by any command that uses global array values
|
|||
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
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<p>The array values are “intensive”. The array values will be in
|
||||
distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
distance <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -157,7 +157,7 @@ number of sub_styles defined by the <a class="reference internal" href="dihedral
|
|||
or vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The vector values are “extensive” and will be in energy
|
||||
<a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
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@ -194,7 +194,7 @@ chunk. These values can be accessed by any command that uses global
|
|||
array values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The array values are “intensive”. The array values will be in
|
||||
dipole units, i.e. charge units times distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
dipole units, i.e. charge units times distance <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
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@ -177,7 +177,7 @@ correctly with time=0 atom coordinates from the restart file.</p>
|
|||
accessed by indices 1-4 by any command that uses per-atom values from
|
||||
a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The per-atom array values will be in distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The per-atom array values will be in distance <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -160,7 +160,7 @@ relations:</p>
|
|||
U, dpdTheta, N_particles), which can be accessed by indices 1-5. See
|
||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS
|
||||
output options.</p>
|
||||
<p>The vector values will be in energy and temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The vector values will be in energy and temperature <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -156,7 +156,7 @@ that uses per-particle values from a compute as input. See
|
|||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto15</span></a> for an overview of
|
||||
LAMMPS output options.</p>
|
||||
<p>The per-particle array values will be in energy (u_cond, u_mech) and
|
||||
temperature (dpdTheta) <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
temperature (dpdTheta) <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -165,7 +165,7 @@ used by any command that uses a global scalar value from a compute as
|
|||
input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an
|
||||
overview of LAMMPS output options.</p>
|
||||
<p>The scalar value calculated by this compute is “extensive”. The
|
||||
scalar value will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
scalar value will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -163,7 +163,7 @@ uses a global scalar value from a compute as input. See
|
|||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
||||
LAMMPS output options.</p>
|
||||
<p>The scalar value calculated by this compute is “extensive”. The
|
||||
scalar value will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
scalar value will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -160,7 +160,7 @@ used by any command that uses a global scalar value from a compute as
|
|||
input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an
|
||||
overview of LAMMPS output options.</p>
|
||||
<p>The scalar value calculated by this compute is “extensive”. The
|
||||
scalar value will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
scalar value will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -162,7 +162,7 @@ in the specified compute group or for point particles with a radius =
|
|||
any command that uses per-atom values from a compute as input. See
|
||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
||||
LAMMPS output options.</p>
|
||||
<p>The per-atom vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The per-atom vector values will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -213,8 +213,8 @@ These values can be used by any command that uses global scalar or
|
|||
vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>Both the scalar and vector values calculated by this compute are
|
||||
“extensive”. The scalar value will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.
|
||||
The vector values will be in force <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
“extensive”. The scalar value will be in energy <span class="xref doc">units</span>.
|
||||
The vector values will be in force <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -177,7 +177,7 @@ vector values from a compute as input. See <a class="reference internal" href="
|
|||
options.</p>
|
||||
<p>The scalar and vector values calculated by this compute are
|
||||
“intensive”. The scalar and vector values will be in distance and
|
||||
distance^2 <a class="reference internal" href="units.html"><span class="doc">units</span></a> respectively.</p>
|
||||
distance^2 <span class="xref doc">units</span> respectively.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -209,7 +209,7 @@ input. See <a class="reference internal" href="Section_howto.html#howto-15"><sp
|
|||
of LAMMPS output options.</p>
|
||||
<p>All the vector or array values calculated by this compute are
|
||||
“intensive”. The vector or array values will be in distance
|
||||
<a class="reference internal" href="units.html"><span class="doc">units</span></a>, since they are the square root of values
|
||||
<span class="xref doc">units</span>, since they are the square root of values
|
||||
represented by the formula above.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
|
|
|
@ -212,9 +212,9 @@ the simulation. Note that if the compute is “all”, then the
|
|||
appropriate volume to divide by is the simulation box volume.
|
||||
However, if a sub-group is used, it should be the volume containing
|
||||
those atoms.</p>
|
||||
<p>The vector values will be in energy*velocity <a class="reference internal" href="units.html"><span class="doc">units</span></a>. Once
|
||||
<p>The vector values will be in energy*velocity <span class="xref doc">units</span>. Once
|
||||
divided by a volume the units will be that of flux, namely
|
||||
energy/area/time <a class="reference internal" href="units.html"><span class="doc">units</span></a></p>
|
||||
energy/area/time <span class="xref doc">units</span></p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -157,7 +157,7 @@ number of sub_styles defined by the <a class="reference internal" href="improper
|
|||
or vector values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The vector values are “extensive” and will be in energy
|
||||
<a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -190,7 +190,7 @@ as listed above. These values can be accessed by any command that
|
|||
uses global array values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The array values are “intensive”. The array values will be in
|
||||
mass*distance^2 <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
mass*distance^2 <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -166,7 +166,7 @@ can be used by any command that uses a global scalar value from a
|
|||
compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a>
|
||||
for an overview of LAMMPS output options.</p>
|
||||
<p>The scalar value calculated by this compute is “extensive”. The
|
||||
scalar value will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
scalar value will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -155,7 +155,7 @@ specified compute group.</p>
|
|||
any command that uses per-atom values from a compute as input. See
|
||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
||||
LAMMPS output options.</p>
|
||||
<p>The per-atom vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The per-atom vector values will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -180,7 +180,7 @@ electrons) not in the specified compute group.</p>
|
|||
accessed by any command that uses per-atom computes as input. See
|
||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
||||
LAMMPS output options.</p>
|
||||
<p>The per-atom vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The per-atom vector values will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -181,7 +181,7 @@ used by any command that uses a global scalar value from a compute as
|
|||
input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an
|
||||
overview of LAMMPS output options.</p>
|
||||
<p>The scalar value calculated by this compute is “extensive”. The
|
||||
scalar value will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
scalar value will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -161,7 +161,7 @@ rigid bodies). This value can be used by any command that uses a
|
|||
global scalar value from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The scalar value calculated by this compute is “extensive”. The
|
||||
scalar value will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
scalar value will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -158,7 +158,7 @@ specified compute group.</p>
|
|||
any command that uses per-atom values from a compute as input. See
|
||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
||||
LAMMPS output options.</p>
|
||||
<p>The per-atom vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The per-atom vector values will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -158,7 +158,7 @@ specified compute group.</p>
|
|||
any command that uses per-atom values from a compute as input. See
|
||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
||||
LAMMPS output options.</p>
|
||||
<p>The per-atom vector values will be in mass/volume <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The per-atom vector values will be in mass/volume <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -159,7 +159,7 @@ specified compute group.</p>
|
|||
any command that uses per-atom values from a compute as input. See
|
||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
||||
LAMMPS output options.</p>
|
||||
<p>The per-atom vector values will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The per-atom vector values will be in temperature <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -215,7 +215,7 @@ accessed by indices 1-4 by any command that uses global vector values
|
|||
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The vector values are “intensive”. The vector values will be in
|
||||
distance^2 <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
distance^2 <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -226,7 +226,7 @@ accessed by any command that uses global array values from a compute
|
|||
as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an
|
||||
overview of LAMMPS output options.</p>
|
||||
<p>The array values are “intensive”. The array values will be in
|
||||
distance^2 <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
distance^2 <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -177,7 +177,7 @@ accessed by indices 1-3 by any command that uses global vector values
|
|||
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The vector values are “intensive”. The first vector value will be in
|
||||
distance^2 <a class="reference internal" href="units.html"><span class="doc">units</span></a>, the second is in distance^4 units, and
|
||||
distance^2 <span class="xref doc">units</span>, the second is in distance^4 units, and
|
||||
the 3rd is dimensionless.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
|
|
|
@ -191,7 +191,7 @@ These values can be accessed by any command that uses global array
|
|||
values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The array values are “intensive”. The array values will be in
|
||||
velocity/distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
velocity/distance <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -185,8 +185,8 @@ from a compute as input. See <a class="reference internal" href="Section_howto.
|
|||
options.</p>
|
||||
<p>The scalar and vector values calculated by this compute are
|
||||
“extensive”.</p>
|
||||
<p>The scalar value will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The vector
|
||||
values will typically also be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>, but see
|
||||
<p>The scalar value will be in energy <span class="xref doc">units</span>. The vector
|
||||
values will typically also be in energy <span class="xref doc">units</span>, but see
|
||||
the doc page for the pair style for details.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
|
|
|
@ -179,9 +179,9 @@ example of ones that do are the <a class="reference internal" href="pair_gran.ht
|
|||
which calculate the tangential force between two particles and return
|
||||
its components and magnitude acting on atom I for N = 1,2,3,4. See
|
||||
individual pair styles for detils.</p>
|
||||
<p>The output <em>dist</em> will be in distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The output
|
||||
<em>eng</em> will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The outputs <em>force</em>,
|
||||
<em>fx</em>, <em>fy</em>, and <em>fz</em> will be in force <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The output
|
||||
<p>The output <em>dist</em> will be in distance <span class="xref doc">units</span>. The output
|
||||
<em>eng</em> will be in energy <span class="xref doc">units</span>. The outputs <em>force</em>,
|
||||
<em>fx</em>, <em>fy</em>, and <em>fz</em> will be in force <span class="xref doc">units</span>. The output
|
||||
<em>pN</em> will be in whatever units the pair style defines.</p>
|
||||
<p>Note that as atoms migrate from processor to processor, there will be
|
||||
no consistent ordering of the entries within the local vector or array
|
||||
|
@ -217,9 +217,9 @@ local array is produced where the number of columns = the number of
|
|||
keywords. The vector or array can be accessed by any command that
|
||||
uses local values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The output for <em>dist</em> will be in distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||
output for <em>eng</em> will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The output for
|
||||
<em>force</em> will be in force <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The output for <em>dist</em> will be in distance <span class="xref doc">units</span>. The
|
||||
output for <em>eng</em> will be in energy <span class="xref doc">units</span>. The output for
|
||||
<em>force</em> will be in force <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -200,7 +200,7 @@ value can be used by any command that uses a global scalar value from
|
|||
a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The scalar value calculated by this compute is “extensive”. The
|
||||
scalar value will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
scalar value will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -191,7 +191,7 @@ those are global contributions to the system energy.</p>
|
|||
any command that uses per-atom values from a compute as input. See
|
||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
||||
LAMMPS output options.</p>
|
||||
<p>The per-atom vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The per-atom vector values will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -229,7 +229,7 @@ or vector values from a compute as input. See <a class="reference internal" hre
|
|||
options.</p>
|
||||
<p>The scalar and vector values calculated by this compute are
|
||||
“intensive”. The scalar and vector values will be in pressure
|
||||
<a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -262,7 +262,7 @@ per-atom array is produced where the number of columns = the number of
|
|||
inputs. The vector or array can be accessed by any command that uses
|
||||
per-atom values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The vector or array values will be in whatever <a class="reference internal" href="units.html"><span class="doc">units</span></a> the
|
||||
<p>The vector or array values will be in whatever <span class="xref doc">units</span> the
|
||||
corresponding attribute is in, e.g. velocity units for vx, charge
|
||||
units for q, etc.</p>
|
||||
</div>
|
||||
|
|
|
@ -186,7 +186,7 @@ is the center point of the bin in the corresponding dimension. Style
|
|||
<em>bin/1d</em> only defines a <em>coord1</em> attribute. Style <em>bin/2d</em> adds a
|
||||
<em>coord2</em> attribute. Style <em>bin/3d</em> adds a <em>coord3</em> attribute.</p>
|
||||
<p>Note that if the value of the <em>units</em> keyword used in the <a class="reference internal" href="compute_chunk_atom.html"><span class="doc">compute chunk/atom command</span></a> is <em>box</em> or <em>lattice</em>, the
|
||||
<em>coordN</em> attributes will be in distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>. If the
|
||||
<em>coordN</em> attributes will be in distance <span class="xref doc">units</span>. If the
|
||||
value of the <em>units</em> keyword is <em>reduced</em>, the <em>coordN</em> attributes
|
||||
will be in unitless reduced units (0-1).</p>
|
||||
<p>The simplest way to output the results of the compute property/chunk
|
||||
|
|
|
@ -242,7 +242,7 @@ by any command that uses a global values from a compute as input. See
|
|||
LAMMPS output options.</p>
|
||||
<p>The array values calculated by this compute are all “intensive”.</p>
|
||||
<p>The first column of array values will be in distance
|
||||
<a class="reference internal" href="units.html"><span class="doc">units</span></a>. The g(r) columns of array values are normalized
|
||||
<span class="xref doc">units</span>. The g(r) columns of array values are normalized
|
||||
numbers >= 0.0. The coordination number columns of array values are
|
||||
also numbers >= 0.0.</p>
|
||||
</div>
|
||||
|
|
|
@ -281,7 +281,7 @@ for an overview of LAMMPS output options.</p>
|
|||
“intensive”, except when the <em>sum</em> or <em>sumsq</em> modes are used on
|
||||
per-atom or local vectors, in which case the calculated values are
|
||||
“extensive”.</p>
|
||||
<p>The scalar or vector values will be in whatever <a class="reference internal" href="units.html"><span class="doc">units</span></a> the
|
||||
<p>The scalar or vector values will be in whatever <span class="xref doc">units</span> the
|
||||
quantities being reduced are in.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
|
|
|
@ -220,7 +220,7 @@ array values calculated by this compute are “intensive”. If there a
|
|||
multiple input vectors, and any value in them is extensive, then the
|
||||
array values calculated by this compute are “extensive”. Values
|
||||
produced by a variable are treated as intensive.</p>
|
||||
<p>The vector or array values will be in whatever <a class="reference internal" href="units.html"><span class="doc">units</span></a> the
|
||||
<p>The vector or array values will be in whatever <span class="xref doc">units</span> the
|
||||
input quantities are in.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
|
|
|
@ -158,7 +158,7 @@ specified compute group.</p>
|
|||
any command that uses per-particle values from a compute as input. See
|
||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
||||
LAMMPS output options.</p>
|
||||
<p>The per-particle vector values will be in distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The per-particle vector values will be in distance <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -162,7 +162,7 @@ any command that uses per-particle values from a compute as input. See
|
|||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a>
|
||||
for an overview of LAMMPS output options.</p>
|
||||
<p>The per-particle vector values will are dimensionless. See
|
||||
<a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -153,7 +153,7 @@ Mach Dynamics in LAMMPS.</p>
|
|||
by any command that uses per-particle values from a compute as input.
|
||||
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
||||
an overview of LAMMPS output options.</p>
|
||||
<p>The per-particle vector values will be given in <a class="reference internal" href="units.html"><span class="doc">units</span></a> of energy.</p>
|
||||
<p>The per-particle vector values will be given in <span class="xref doc">units</span> of energy.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -154,7 +154,7 @@ Mach Dynamics in LAMMPS.</p>
|
|||
by any command that uses per-particle values from a compute as input.
|
||||
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
||||
an overview of LAMMPS output options.</p>
|
||||
<p>The per-particle values will be given dimensionless. See <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The per-particle values will be given dimensionless. See <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -154,7 +154,7 @@ Mach Dynamics in LAMMPS.</p>
|
|||
by any command that uses per-particle values from a compute as input.
|
||||
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
||||
an overview of LAMMPS output options.</p>
|
||||
<p>The per-particle values will be given in <a class="reference internal" href="units.html"><span class="doc">units</span></a> of one over time.</p>
|
||||
<p>The per-particle values will be given in <span class="xref doc">units</span> of one over time.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -155,7 +155,7 @@ Mach Dynamics in LAMMPS.</p>
|
|||
by any command that uses per-particle values from a compute as input.
|
||||
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
||||
an overview of LAMMPS output options.</p>
|
||||
<p>The per-particle values will be in <a class="reference internal" href="units.html"><span class="doc">units</span></a> of mass over volume.</p>
|
||||
<p>The per-particle values will be in <span class="xref doc">units</span> of mass over volume.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -155,7 +155,7 @@ which can be accessed by any command that uses per-particle values
|
|||
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The per-particle vector values will be given dimensionless. See
|
||||
<a class="reference internal" href="units.html"><span class="doc">units</span></a>. The per-particle vector has 10 entries. The first
|
||||
<span class="xref doc">units</span>. The per-particle vector has 10 entries. The first
|
||||
nine entries correspond to the xx, xy, xz, yx, yy, yz, zx, zy, zz
|
||||
components of the asymmetric deformation gradient tensor. The tenth
|
||||
entry is the determinant of the deformation gradient.</p>
|
||||
|
|
|
@ -159,7 +159,7 @@ Mach Dynamics in LAMMPS.</p>
|
|||
by any command that uses per-particle values from a compute as input.
|
||||
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
||||
an overview of LAMMPS output options.</p>
|
||||
<p>The per-particle values will be given in <a class="reference internal" href="units.html"><span class="doc">units</span></a> of time.</p>
|
||||
<p>The per-particle values will be given in <span class="xref doc">units</span> of time.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -154,7 +154,7 @@ Mach Dynamics in LAMMPS.</p>
|
|||
by any command that uses per-particle values from a compute as input.
|
||||
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
||||
an overview of LAMMPS output options.</p>
|
||||
<p>The per-particle values are dimensionless. See <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The per-particle values are dimensionless. See <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -154,7 +154,7 @@ which can be accessed by any command that uses per-particle values
|
|||
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The per-particle tensor values will be given dimensionless. See
|
||||
<a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<span class="xref doc">units</span>.</p>
|
||||
<p>The per-particle vector has 6 entries, corresponding to the xx, yy,
|
||||
zz, xy, xz, yz components of the symmetric strain tensor.</p>
|
||||
</div>
|
||||
|
|
|
@ -153,7 +153,7 @@ Mach Dynamics in LAMMPS.</p>
|
|||
which can be accessed by any command that uses per-particle values
|
||||
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The values will be given in <a class="reference internal" href="units.html"><span class="doc">units</span></a> of one over time.</p>
|
||||
<p>The values will be given in <span class="xref doc">units</span> of one over time.</p>
|
||||
<p>The per-particle vector has 6 entries, corresponding to the xx, yy,
|
||||
zz, xy, xz, yz components of the symmetric strain rate tensor.</p>
|
||||
</div>
|
||||
|
|
|
@ -154,7 +154,7 @@ accessed by any command that uses per-particle values from a compute
|
|||
as input. See
|
||||
<a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a>
|
||||
for an overview of LAMMPS output options.</p>
|
||||
<p>The values will be given in <a class="reference internal" href="units.html"><span class="doc">units</span></a> of pressure.</p>
|
||||
<p>The values will be given in <span class="xref doc">units</span> of pressure.</p>
|
||||
<p>The per-particle vector has 7 entries. The first six entries
|
||||
correspond to the xx, yy, zz, xy, xz and yz components of the
|
||||
symmetric Cauchy stress tensor. The seventh entry is the second
|
||||
|
|
|
@ -161,7 +161,7 @@ which is created via the <a href="#id6"><span class="problematic" id="id7">`fix
|
|||
<p>The output of this compute can be used with the dump2vtk_tris tool to
|
||||
generate a VTK representation of the smd/wall_surace mesh for
|
||||
visualization purposes.</p>
|
||||
<p>The values will be given in <a class="reference internal" href="units.html"><span class="doc">units</span></a> of distance.</p>
|
||||
<p>The values will be given in <span class="xref doc">units</span> of distance.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -154,7 +154,7 @@ Mach Dynamics in LAMMPS.</p>
|
|||
any command that uses per-particle values from a compute as input.
|
||||
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of
|
||||
LAMMPS output options.</p>
|
||||
<p>The per-particle values will be given dimentionless, see <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The per-particle values will be given dimentionless, see <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -156,7 +156,7 @@ LAMMPS output options.</p>
|
|||
<p>The per-particle vector has 6 entries, corresponding to the xx, yy,
|
||||
zz, xy, xz, yz components of the symmetric strain rate tensor.</p>
|
||||
<p>The per-particle tensor values will be given dimensionless, see
|
||||
<a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -154,7 +154,7 @@ Mach Dynamics in LAMMPS.</p>
|
|||
which can be accessed by any command that uses per-particle values
|
||||
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The values will be given in <a class="reference internal" href="units.html"><span class="doc">units</span></a> of one over time.</p>
|
||||
<p>The values will be given in <span class="xref doc">units</span> of one over time.</p>
|
||||
<p>The per-particle vector has 6 entries, corresponding to the xx, yy,
|
||||
zz, xy, xz, yz components of the symmetric strain rate tensor.</p>
|
||||
</div>
|
||||
|
|
|
@ -152,7 +152,7 @@ Mach Dynamics in LAMMPS.</p>
|
|||
which can be accessed by any command that uses per-particle values
|
||||
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The values will be given in <a class="reference internal" href="units.html"><span class="doc">units</span></a> of pressure.</p>
|
||||
<p>The values will be given in <span class="xref doc">units</span> of pressure.</p>
|
||||
<p>The per-particle vector has 7 entries. The first six entries
|
||||
correspond to the xx, yy, zz, xy, xz, yz components of the symmetric
|
||||
Cauchy stress tensor. The seventh entry is the second invariant of the
|
||||
|
|
|
@ -153,7 +153,7 @@ Mach Dynamics in LAMMPS.</p>
|
|||
by any command that uses per-particle values from a compute as input.
|
||||
See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">How-to discussions, section 6.15</span></a> for
|
||||
an overview of LAMMPS output options.</p>
|
||||
<p>The per-particle vector values will be given in <a class="reference internal" href="units.html"><span class="doc">units</span></a> of
|
||||
<p>The per-particle vector values will be given in <span class="xref doc">units</span> of
|
||||
volume.</p>
|
||||
<p>Additionally, the compute returns a scalar, which is the sum of the
|
||||
per-particle volumes of the group for which the fix is defined.</p>
|
||||
|
|
|
@ -246,7 +246,7 @@ accessed by indices 1-6 by any command that uses per-atom values from
|
|||
a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The per-atom array values will be in pressure*volume
|
||||
<a class="reference internal" href="units.html"><span class="doc">units</span></a> as discussed above.</p>
|
||||
<span class="xref doc">units</span> as discussed above.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -207,8 +207,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
|||
options.</p>
|
||||
<p>The scalar value calculated by this compute is “intensive”. The
|
||||
vector values are “extensive”.</p>
|
||||
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -238,8 +238,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
|||
options.</p>
|
||||
<p>The scalar value calculated by this compute is “intensive”. The
|
||||
vector values are “extensive”.</p>
|
||||
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -219,8 +219,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
|||
options.</p>
|
||||
<p>The scalar value calculated by this compute is “intensive”. The
|
||||
vector values are “extensive”.</p>
|
||||
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -312,10 +312,10 @@ compute as input. Again, see <a class="reference internal" href="Section_howto.
|
|||
options.</p>
|
||||
<p>The scalar value calculated by this compute is “intensive”. The
|
||||
vector values are “extensive”. The array values are “intensive”.</p>
|
||||
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The array values
|
||||
will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a> for the <em>temp</em> value, and in
|
||||
energy <a class="reference internal" href="units.html"><span class="doc">units</span></a> for the <em>kecom</em> and <em>internal</em> values.</p>
|
||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
||||
vector values will be in energy <span class="xref doc">units</span>. The array values
|
||||
will be in temperature <span class="xref doc">units</span> for the <em>temp</em> value, and in
|
||||
energy <span class="xref doc">units</span> for the <em>kecom</em> and <em>internal</em> values.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -189,8 +189,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
|||
options.</p>
|
||||
<p>The scalar value calculated by this compute is “intensive”. The
|
||||
vector values are “extensive”.</p>
|
||||
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -204,8 +204,8 @@ These values can be used by any command that uses global scalar or
|
|||
vector values from a compute as input.</p>
|
||||
<p>The scalar value calculated by this compute is “intensive”. The
|
||||
vector values are “extensive”.</p>
|
||||
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -229,8 +229,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
|||
options.</p>
|
||||
<p>The scalar value calculated by this compute is “intensive”. The
|
||||
vector values are “extensive”.</p>
|
||||
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -170,8 +170,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
|||
options.</p>
|
||||
<p>The scalar value calculated by this compute is “intensive”. The
|
||||
vector values are “extensive”.</p>
|
||||
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -209,8 +209,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
|||
options.</p>
|
||||
<p>The scalar value calculated by this compute is “intensive”. The
|
||||
vector values are “extensive”.</p>
|
||||
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -262,10 +262,10 @@ vector or array values from a compute as input. See <a class="reference interna
|
|||
options.</p>
|
||||
<p>The scalar value calculated by this compute is “intensive”. The
|
||||
vector values are “extensive”. The array values are “intensive”.</p>
|
||||
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The first column
|
||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
||||
vector values will be in energy <span class="xref doc">units</span>. The first column
|
||||
of array values are counts; the values in the second column will be in
|
||||
temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
temperature <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -169,7 +169,7 @@ simulation, N = number of atoms in the group, k = Boltzmann constant,
|
|||
and T = temperature.</p>
|
||||
<p>The <em>units</em> keyword determines the meaning of the distance units used
|
||||
for coordinates (c1,c2) and velocities (vlo,vhi). A <em>box</em> value
|
||||
selects standard distance units as defined by the <a class="reference internal" href="units.html"><span class="doc">units</span></a>
|
||||
selects standard distance units as defined by the <span class="xref doc">units</span>
|
||||
command, e.g. Angstroms for units = real or metal. A <em>lattice</em> value
|
||||
means the distance units are in lattice spacings; e.g. velocity =
|
||||
lattice spacings / tau. The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have
|
||||
|
@ -207,8 +207,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
|||
options.</p>
|
||||
<p>The scalar value calculated by this compute is “intensive”. The
|
||||
vector values are “extensive”.</p>
|
||||
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -202,8 +202,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
|||
options.</p>
|
||||
<p>The scalar value calculated by this compute is “intensive”. The
|
||||
vector values are “extensive”.</p>
|
||||
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -162,8 +162,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
|||
options.</p>
|
||||
<p>The scalar value calculated by this compute is “intensive”. The
|
||||
vector values are “extensive”.</p>
|
||||
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -188,8 +188,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
|||
options.</p>
|
||||
<p>The scalar value calculated by this compute is “intensive”. The
|
||||
vector values are “extensive”.</p>
|
||||
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -226,8 +226,8 @@ vector values from a compute as input. See <a class="reference internal" href="
|
|||
options.</p>
|
||||
<p>The scalar value calculated by this compute is “intensive”. The
|
||||
vector values are “extensive”.</p>
|
||||
<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><span class="doc">units</span></a>. The
|
||||
vector values will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The scalar value will be in temperature <span class="xref doc">units</span>. The
|
||||
vector values will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -226,7 +226,7 @@ value can be used by any command that uses a global scalar value from
|
|||
a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The scalar value calculated by this compute is “extensive”.</p>
|
||||
<p>The scalar value will be in energy <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
<p>The scalar value will be in energy <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -190,7 +190,7 @@ can be accessed by any command that uses global array values from a
|
|||
compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a>
|
||||
for an overview of LAMMPS output options.</p>
|
||||
<p>The array values are “intensive”. The array values will be in
|
||||
force-distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
force-distance <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -180,7 +180,7 @@ accessed by indices 1-4 by any command that uses global vector values
|
|||
from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">this section</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The vector values are “intensive”. The vector values will be in
|
||||
velocity^2 <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
velocity^2 <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -180,7 +180,7 @@ These values can be accessed by any command that uses global array
|
|||
values from a compute as input. See <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">Section_howto 15</span></a> for an overview of LAMMPS output
|
||||
options.</p>
|
||||
<p>The array values are “intensive”. The array values will be in
|
||||
velocity <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
velocity <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -317,8 +317,8 @@ keyword to turn off the production of the per-atom quantities. For
|
|||
the default value <em>yes</em> both quantities are produced. For the value
|
||||
<em>no</em>, only the local array is produced.</p>
|
||||
</div>
|
||||
<p>The Voronoi cell volume will be in distance <a class="reference internal" href="units.html"><span class="doc">units</span></a> cubed.
|
||||
The Voronoi face area will be in distance <a class="reference internal" href="units.html"><span class="doc">units</span></a> squared.</p>
|
||||
<p>The Voronoi cell volume will be in distance <span class="xref doc">units</span> cubed.
|
||||
The Voronoi face area will be in distance <span class="xref doc">units</span> squared.</p>
|
||||
</div>
|
||||
<div class="section" id="restrictions">
|
||||
<h2>Restrictions</h2>
|
||||
|
|
|
@ -363,7 +363,7 @@ rotation.</p>
|
|||
<p>The <em>units</em> keyword determines the meaning of the distance units used
|
||||
to specify the coordinates of the one particle created by the <em>single</em>
|
||||
style. A <em>box</em> value selects standard distance units as defined by
|
||||
the <a class="reference internal" href="units.html"><span class="doc">units</span></a> command, e.g. Angstroms for units = real or
|
||||
the <span class="xref doc">units</span> command, e.g. Angstroms for units = real or
|
||||
metal. A <em>lattice</em> value means the distance units are in lattice
|
||||
spacings.</p>
|
||||
<hr class="docutils" />
|
||||
|
|
|
@ -217,7 +217,7 @@ atom’s rotation.</p>
|
|||
<p>Distance units for displacements and the origin point of the <em>rotate</em>
|
||||
style are determined by the setting of <em>box</em> or <em>lattice</em> for the
|
||||
<em>units</em> keyword. <em>Box</em> means distance units as defined by the
|
||||
<a class="reference internal" href="units.html"><span class="doc">units</span></a> command - e.g. Angstroms for <em>real</em> units.
|
||||
<span class="xref doc">units</span> command - e.g. Angstroms for <em>real</em> units.
|
||||
<em>Lattice</em> means distance units are in lattice spacings. The
|
||||
<a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have been previously used to
|
||||
define the lattice spacing.</p>
|
||||
|
|
|
@ -587,7 +587,7 @@ mass. <em>Vx</em>, <em>vy</em>, <em>vz</em>, <em>fx</em>, <em>fy</em>, <em>fz</
|
|||
atom velocity and force and atomic charge.</p>
|
||||
<p>There are several options for outputting atom coordinates. The <em>x</em>,
|
||||
<em>y</em>, <em>z</em> attributes write atom coordinates “unscaled”, in the
|
||||
appropriate distance <a class="reference internal" href="units.html"><span class="doc">units</span></a> (Angstroms, sigma, etc). Use
|
||||
appropriate distance <span class="xref doc">units</span> (Angstroms, sigma, etc). Use
|
||||
<em>xs</em>, <em>ys</em>, <em>zs</em> if you want the coordinates “scaled” to the box size,
|
||||
so that each value is 0.0 to 1.0. If the simulation box is triclinic
|
||||
(tilted), then all atom coords will still be between 0.0 and 1.0. Use
|
||||
|
|
|
@ -312,7 +312,7 @@ atom type. <em>mass</em> is the atom mass. <em>vx</em>, <em>vy</em>, <em>vz</e
|
|||
charge.</p>
|
||||
<p>There are several options for outputting atom coordinates. The <em>x</em>,
|
||||
<em>y</em>, <em>z</em> attributes are used to write atom coordinates “unscaled”, in
|
||||
the appropriate distance <a class="reference internal" href="units.html"><span class="doc">units</span></a> (Angstroms, sigma, etc).
|
||||
the appropriate distance <span class="xref doc">units</span> (Angstroms, sigma, etc).
|
||||
Additionaly, you can use <em>xs</em>, <em>ys</em>, <em>zs</em> if you want to also save the
|
||||
coordinates “scaled” to the box size, so that each value is 0.0 to
|
||||
1.0. If the simulation box is triclinic (tilted), then all atom
|
||||
|
|
|
@ -364,7 +364,7 @@ bodies, as discussed below. These particles can be drawn separately
|
|||
if the <em>line</em>, <em>tri</em>, or <em>body</em> keywords are used.</p>
|
||||
<p>The <em>adiam</em> keyword allows you to override the <em>diameter</em> setting to
|
||||
set a single numeric <em>size</em>. All atoms will be drawn with that
|
||||
diameter, e.g. 1.5, which is in whatever distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>
|
||||
diameter, e.g. 1.5, which is in whatever distance <span class="xref doc">units</span>
|
||||
the input script defines, e.g. Angstroms.</p>
|
||||
<p>The <em>bond</em> keyword allows to you to alter how bonds are drawn. A bond
|
||||
is only drawn if both atoms in the bond are being drawn due to being
|
||||
|
@ -394,7 +394,7 @@ the <a class="reference internal" href="dump_modify.html"><span class="doc">dump
|
|||
<em>none</em> as indicated above).</p>
|
||||
<p>If a numeric value is specified, then all bonds will be drawn as
|
||||
cylinders with that diameter, e.g. 1.0, which is in whatever distance
|
||||
<a class="reference internal" href="units.html"><span class="doc">units</span></a> the input script defines, e.g. Angstroms.</p>
|
||||
<span class="xref doc">units</span> the input script defines, e.g. Angstroms.</p>
|
||||
<p>If <em>atom</em> is specified for the <em>width</em> value, then each bond
|
||||
will be drawn with a width corresponding to the minimum diameter
|
||||
of the 2 atoms in the bond.</p>
|
||||
|
@ -420,7 +420,7 @@ mapping of types to colors is as follows:</p>
|
|||
change this via the <a class="reference internal" href="dump_modify.html"><span class="doc">dump_modify</span></a> command.</p>
|
||||
<p>The line <em>width</em> can only be a numeric value, which specifies that all
|
||||
lines will be drawn as cylinders with that diameter, e.g. 1.0, which
|
||||
is in whatever distance <a class="reference internal" href="units.html"><span class="doc">units</span></a> the input script defines,
|
||||
is in whatever distance <span class="xref doc">units</span> the input script defines,
|
||||
e.g. Angstroms.</p>
|
||||
<p>The <em>tri</em> keyword can be used when <a class="reference internal" href="atom_style.html"><span class="doc">atom_style tri</span></a> is
|
||||
used to define particles as triangles, and will draw them as triangles
|
||||
|
|
|
@ -444,7 +444,7 @@ nanometer accuracy, e.g. for N = 1000, the coordinates are written to
|
|||
<p>The <em>sfactor</em> and <em>tfactor</em> keywords only apply to the dump <em>xtc</em>
|
||||
style. They allow customization of the unit conversion factors used
|
||||
when writing to XTC files. By default they are initialized for
|
||||
whatever <a class="reference internal" href="units.html"><span class="doc">units</span></a> style is being used, to write out
|
||||
whatever <span class="xref doc">units</span> style is being used, to write out
|
||||
coordinates in nanometers and time in picoseconds. I.e. for <em>real</em>
|
||||
units, LAMMPS defines <em>sfactor</em> = 0.1 and <em>tfactor</em> = 0.001, since the
|
||||
Angstroms and fmsec used by <em>real</em> units are 0.1 nm and 0.001 psec
|
||||
|
@ -542,7 +542,7 @@ that atoms of each type will be drawn in the image. The specified
|
|||
<em>type</em> should be an integer from 1 to Ntypes. As with the <em>acolor</em>
|
||||
keyword, a wildcard asterisk can be used as part of the <em>type</em>
|
||||
argument to specify a range of atomt types. The specified <em>diam</em> is
|
||||
the size in whatever distance <a class="reference internal" href="units.html"><span class="doc">units</span></a> the input script is
|
||||
the size in whatever distance <span class="xref doc">units</span> the input script is
|
||||
using, e.g. Angstroms.</p>
|
||||
<hr class="docutils" />
|
||||
<p>The <em>amap</em> keyword can be used with the <a class="reference internal" href="dump_image.html"><span class="doc">dump image</span></a>
|
||||
|
@ -687,7 +687,7 @@ set the diameter that bonds of each type will be drawn in the image.
|
|||
The specified <em>type</em> should be an integer from 1 to Nbondtypes. As
|
||||
with the <em>bcolor</em> keyword, a wildcard asterisk can be used as part of
|
||||
the <em>type</em> argument to specify a range of bond types. The specified
|
||||
<em>diam</em> is the size in whatever distance <a class="reference internal" href="units.html"><span class="doc">units</span></a> you are
|
||||
<em>diam</em> is the size in whatever distance <span class="xref doc">units</span> you are
|
||||
using, e.g. Angstroms.</p>
|
||||
<hr class="docutils" />
|
||||
<p>The <em>bitrate</em> keyword can be used with the <a class="reference internal" href="dump_image.html"><span class="doc">dump movie</span></a> command to define the size of the resulting
|
||||
|
|
|
@ -193,7 +193,7 @@ measured from zhi and is set with the <em>extent</em> argument.</p>
|
|||
<p>The <em>units</em> keyword determines the meaning of the distance units used
|
||||
to define a wall position, but only when a numeric constant is used.
|
||||
A <em>box</em> value selects standard distance units as defined by the
|
||||
<a class="reference internal" href="units.html"><span class="doc">units</span></a> command, e.g. Angstroms for units = real or metal.
|
||||
<span class="xref doc">units</span> command, e.g. Angstroms for units = real or metal.
|
||||
A <em>lattice</em> value means the distance units are in lattice spacings.
|
||||
The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have been previously used to
|
||||
define the lattice spacings.</p>
|
||||
|
|
|
@ -293,7 +293,7 @@ an input value from that compute.</p>
|
|||
each chunk, i.e. number/volume. The <em>density/mass</em> value means the
|
||||
mass density is computed for each chunk, i.e. total-mass/volume. The
|
||||
output values are in units of 1/volume or density (mass/volume). See
|
||||
the <a class="reference internal" href="units.html"><span class="doc">units</span></a> command doc page for the definition of density
|
||||
the <span class="xref doc">units</span> command doc page for the definition of density
|
||||
for each choice of units, e.g. gram/cm^3. If the chunks defined by
|
||||
the <a class="reference internal" href="compute_chunk_atom.html"><span class="doc">compute chunk/atom</span></a> command are spatial
|
||||
bins, the volume is the bin volume. Otherwise it is the volume of the
|
||||
|
@ -475,11 +475,11 @@ coordinate. For <em>bin/cylinder</em>, Coord1 and Coord2 are used. Coord1
|
|||
is the radial coordinate (away from the cylinder axis), and coord2 is
|
||||
the coordinate along the cylinder axis.</p>
|
||||
<p>Note that if the value of the <em>units</em> keyword used in the <a class="reference internal" href="compute_chunk_atom.html"><span class="doc">compute chunk/atom command</span></a> is <em>box</em> or <em>lattice</em>, the
|
||||
coordinate values will be in distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>. If the
|
||||
coordinate values will be in distance <span class="xref doc">units</span>. If the
|
||||
value of the <em>units</em> keyword is <em>reduced</em>, the coordinate values will
|
||||
be in unitless reduced units (0-1). This is not true for the Coord1 value
|
||||
of style <em>bin/sphere</em> or <em>bin/cylinder</em> which both represent radial
|
||||
dimensions. Those values are always in distance <a class="reference internal" href="units.html"><span class="doc">units</span></a>.</p>
|
||||
dimensions. Those values are always in distance <span class="xref doc">units</span>.</p>
|
||||
</div>
|
||||
<hr class="docutils" />
|
||||
<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
|
||||
|
|
|
@ -345,7 +345,7 @@ each bin, i.e. a weighting of 1 for each atom. The <em>density/mass</em>
|
|||
value means the mass density is computed in each bind, i.e. each atom
|
||||
is weighted by its mass. The resulting density is normalized by the
|
||||
volume of the bin so that units of number/volume or density are
|
||||
output. See the <a class="reference internal" href="units.html"><span class="doc">units</span></a> command doc page for the
|
||||
output. See the <span class="xref doc">units</span> command doc page for the
|
||||
definition of density for each choice of units, e.g. gram/cm^3.</p>
|
||||
<p>If a value begins with “<a href="#id1"><span class="problematic" id="id2">c_</span></a>”, a compute ID must follow which has been
|
||||
previously defined in the input script. If no bracketed integer is
|
||||
|
@ -409,7 +409,7 @@ are coordinate value. For orthogonal simulation boxes, any of the 3
|
|||
options may be used. For non-orthogonal (triclinic) simulation boxes,
|
||||
only the <em>reduced</em> option may be used.</p>
|
||||
<p>A <em>box</em> value selects standard distance units as defined by the
|
||||
<a class="reference internal" href="units.html"><span class="doc">units</span></a> command, e.g. Angstroms for units = real or metal.
|
||||
<span class="xref doc">units</span> command, e.g. Angstroms for units = real or metal.
|
||||
A <em>lattice</em> value means the distance units are in lattice spacings.
|
||||
The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have been previously used to
|
||||
define the lattice spacing. A <em>reduced</em> value means normalized
|
||||
|
|
|
@ -257,7 +257,7 @@ each bin, i.e. a weighting of 1 for each atom. The <em>density/mass</em>
|
|||
value means the mass density is computed in each bin, i.e. each atom
|
||||
is weighted by its mass. The resulting density is normalized by the
|
||||
volume of the bin so that units of number/volume or density are
|
||||
output. See the <a class="reference internal" href="units.html"><span class="doc">units</span></a> command doc page for the
|
||||
output. See the <span class="xref doc">units</span> command doc page for the
|
||||
definition of density for each choice of units, e.g. gram/cm^3.
|
||||
The bin volume will always be calculated in box units, independent
|
||||
of the use of the <em>units</em> keyword in this command.</p>
|
||||
|
@ -323,7 +323,7 @@ simulation boxes, any of the 3 options may be used. For
|
|||
non-orthogonal (triclinic) simulation boxes, only the <em>reduced</em> option
|
||||
may be used.</p>
|
||||
<p>A <em>box</em> value selects standard distance units as defined by the
|
||||
<a class="reference internal" href="units.html"><span class="doc">units</span></a> command, e.g. Angstroms for units = real or metal.
|
||||
<span class="xref doc">units</span> command, e.g. Angstroms for units = real or metal.
|
||||
A <em>lattice</em> value means the distance units are in lattice spacings.
|
||||
The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have been previously used to
|
||||
define the lattice spacing.</p>
|
||||
|
|
|
@ -266,7 +266,7 @@ after 10 psec, the box length will have doubled. After 20 psec, it
|
|||
will have tripled.</p>
|
||||
<p>The <em>erate</em> style changes a dimension of the the box at a “constant
|
||||
engineering strain rate”. The units of the specified strain rate are
|
||||
1/time. See the <a class="reference internal" href="units.html"><span class="doc">units</span></a> command for the time units
|
||||
1/time. See the <span class="xref doc">units</span> command for the time units
|
||||
associated with different choices of simulation units,
|
||||
e.g. picoseconds for “metal” units). Tensile strain is unitless and
|
||||
is defined as delta/L0, where L0 is the original box length and delta
|
||||
|
@ -289,7 +289,7 @@ strain rate”. Note that this is not an “engineering strain rateR
|
|||
the other styles are. Rather, for a “true” rate, the rate of change
|
||||
is constant, which means the box dimension changes non-linearly with
|
||||
time from its initial to final value. The units of the specified
|
||||
strain rate are 1/time. See the <a class="reference internal" href="units.html"><span class="doc">units</span></a> command for the
|
||||
strain rate are 1/time. See the <span class="xref doc">units</span> command for the
|
||||
time units associated with different choices of simulation units,
|
||||
e.g. picoseconds for “metal” units). Tensile strain is unitless and
|
||||
is defined as delta/L0, where L0 is the original box length and delta
|
||||
|
@ -405,7 +405,7 @@ tilt factor will be 15 Angstroms. After 2 psec, it will be 25
|
|||
Angstroms.</p>
|
||||
<p>The <em>erate</em> style changes a tilt factor at a “constant engineering
|
||||
shear strain rate”. The units of the specified shear strain rate are
|
||||
1/time. See the <a class="reference internal" href="units.html"><span class="doc">units</span></a> command for the time units
|
||||
1/time. See the <span class="xref doc">units</span> command for the time units
|
||||
associated with different choices of simulation units,
|
||||
e.g. picoseconds for “metal” units). Shear strain is unitless and is
|
||||
defined as offset/length, where length is the box length perpendicular
|
||||
|
@ -433,7 +433,7 @@ rate”, as the other styles are. Rather, for a “true” rate, th
|
|||
of change is constant, which means the tilt factor changes
|
||||
non-linearly with time from its initial to final value. The units of
|
||||
the specified shear strain rate are 1/time. See the
|
||||
<a class="reference internal" href="units.html"><span class="doc">units</span></a> command for the time units associated with
|
||||
<span class="xref doc">units</span> command for the time units associated with
|
||||
different choices of simulation units, e.g. picoseconds for “metal”
|
||||
units). Shear strain is unitless and is defined as offset/length,
|
||||
where length is the box length perpendicular to the shear direction
|
||||
|
@ -608,7 +608,7 @@ irregular-shaped sub-domain. For extreme values of tilt, LAMMPS may
|
|||
also lose atoms and generate an error.</p>
|
||||
<p>The <em>units</em> keyword determines the meaning of the distance units used
|
||||
to define various arguments. A <em>box</em> value selects standard distance
|
||||
units as defined by the <a class="reference internal" href="units.html"><span class="doc">units</span></a> command, e.g. Angstroms for
|
||||
units as defined by the <span class="xref doc">units</span> command, e.g. Angstroms for
|
||||
units = real or metal. A <em>lattice</em> value means the distance units are
|
||||
in lattice spacings. The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a> command must have
|
||||
been previously used to define the lattice spacing. Note that the
|
||||
|
|
|
@ -334,7 +334,7 @@ particles will be consecutive even if particles leave the system over
|
|||
time.</p>
|
||||
<p>The <em>units</em> keyword determines the meaning of the distance units used
|
||||
for the other deposition parameters. A <em>box</em> value selects standard
|
||||
distance units as defined by the <a class="reference internal" href="units.html"><span class="doc">units</span></a> command,
|
||||
distance units as defined by the <span class="xref doc">units</span> command,
|
||||
e.g. Angstroms for units = real or metal. A <em>lattice</em> value means the
|
||||
distance units are in lattice spacings. The <a class="reference internal" href="lattice.html"><span class="doc">lattice</span></a>
|
||||
command must have been previously used to define the lattice spacing.
|
||||
|
|
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Reference in New Issue