forked from lijiext/lammps
518 lines
33 KiB
HTML
518 lines
33 KiB
HTML
|
|
|
|
<!DOCTYPE html>
|
|
<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
|
|
<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
|
|
<head>
|
|
<meta charset="utf-8">
|
|
|
|
<meta name="viewport" content="width=device-width, initial-scale=1.0">
|
|
|
|
<title>compute rigid/local command — LAMMPS documentation</title>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
<link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
|
|
|
|
|
|
|
|
<link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" />
|
|
|
|
|
|
|
|
<link rel="top" title="LAMMPS documentation" href="index.html"/>
|
|
<link rel="up" title="Computes" href="computes.html"/>
|
|
<link rel="next" title="compute saed command" href="compute_saed.html"/>
|
|
<link rel="prev" title="compute reduce command" href="compute_reduce.html"/>
|
|
|
|
|
|
<script src="_static/js/modernizr.min.js"></script>
|
|
|
|
</head>
|
|
|
|
<body class="wy-body-for-nav" role="document">
|
|
|
|
<div class="wy-grid-for-nav">
|
|
|
|
|
|
<nav data-toggle="wy-nav-shift" class="wy-nav-side">
|
|
<div class="wy-side-nav-search">
|
|
|
|
|
|
|
|
<a href="Manual.html" class="icon icon-home"> LAMMPS
|
|
|
|
|
|
|
|
</a>
|
|
|
|
|
|
<div role="search">
|
|
<form id="rtd-search-form" class="wy-form" action="search.html" method="get">
|
|
<input type="text" name="q" placeholder="Search docs" />
|
|
<input type="hidden" name="check_keywords" value="yes" />
|
|
<input type="hidden" name="area" value="default" />
|
|
</form>
|
|
</div>
|
|
|
|
|
|
</div>
|
|
|
|
<div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
|
|
|
|
|
|
|
|
<p class="caption"><span class="caption-text">User Documentation</span></p>
|
|
<ul>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying & extending LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
|
|
</ul>
|
|
<p class="caption"><span class="caption-text">Index</span></p>
|
|
<ul class="current">
|
|
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="fixes.html">Fixes</a></li>
|
|
<li class="toctree-l1 current"><a class="reference internal" href="computes.html">Computes</a><ul class="current">
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_ackland_atom.html">compute ackland/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_angle.html">compute angle command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_angle_local.html">compute angle/local command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_angmom_chunk.html">compute angmom/chunk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_basal_atom.html">compute basal/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_body_local.html">compute body/local command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_bond.html">compute bond command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_bond_local.html">compute bond/local command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_centro_atom.html">compute centro/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_chunk_atom.html">compute chunk/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_cluster_atom.html">compute cluster/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_cna_atom.html">compute cna/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_com.html">compute com command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_com_chunk.html">compute com/chunk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_contact_atom.html">compute contact/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_coord_atom.html">compute coord/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_damage_atom.html">compute damage/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral.html">compute dihedral command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_dihedral_local.html">compute dihedral/local command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_dilatation_atom.html">compute dilatation/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_dipole_chunk.html">compute dipole/chunk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_displace_atom.html">compute displace/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_dpd.html">compute dpd command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_dpd_atom.html">compute dpd/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_asphere.html">compute erotate/asphere command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_rigid.html">compute erotate/rigid command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere.html">compute erotate/sphere command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_erotate_sphere_atom.html">compute erotate/sphere/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_event_displace.html">compute event/displace command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_fep.html">compute fep command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_group_group.html">compute group/group command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_gyration.html">compute gyration command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_gyration_chunk.html">compute gyration/chunk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_heat_flux.html">compute heat/flux command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_hexorder_atom.html">compute hexorder/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_improper.html">compute improper command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_improper_local.html">compute improper/local command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_inertia_chunk.html">compute inertia/chunk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_ke.html">compute ke command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom.html">compute ke/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_ke_atom_eff.html">compute ke/atom/eff command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_ke_eff.html">compute ke/eff command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_ke_rigid.html">compute ke/rigid command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_meso_e_atom.html">compute meso/e/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_meso_rho_atom.html">compute meso/rho/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_meso_t_atom.html">compute meso/t/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_msd.html">compute msd command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_msd_chunk.html">compute msd/chunk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_msd_nongauss.html">compute msd/nongauss command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_omega_chunk.html">compute omega/chunk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_orientorder_atom.html">compute orientorder/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_pair.html">compute pair command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_pair_local.html">compute pair/local command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_pe.html">compute pe command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_pe_atom.html">compute pe/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_plasticity_atom.html">compute plasticity/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_pressure.html">compute pressure command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_property_atom.html">compute property/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_property_chunk.html">compute property/chunk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_property_local.html">compute property/local command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_rdf.html">compute rdf command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html">compute reduce command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_reduce.html#compute-reduce-region-command">compute reduce/region command</a></li>
|
|
<li class="toctree-l2 current"><a class="current reference internal" href="#">compute rigid/local command</a><ul>
|
|
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
|
|
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
|
</ul>
|
|
</li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_saed.html">compute saed command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_slice.html">compute slice command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_smd_contact_radius.html">compute smd/contact/radius command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_smd_damage.html">compute smd/damage command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_smd_hourglass_error.html">compute smd/hourglass/error command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_smd_internal_energy.html">compute smd/internal/energy command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain.html">compute smd/plastic/strain command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_smd_plastic_strain_rate.html">compute smd/plastic/strain/rate command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_smd_rho.html">compute smd/rho command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_defgrad.html">compute smd/tlsph/defgrad command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_dt.html">compute smd/tlsph/dt command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_num_neighs.html">compute smd/tlsph/num/neighs command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_shape.html">compute smd/tlsph/shape command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain.html">compute smd/tlsph/strain command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_strain_rate.html">compute smd/tlsph/strain/rate command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_smd_tlsph_stress.html">compute smd/tlsph/stress command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_smd_triangle_mesh_vertices.html">compute smd/triangle/mesh/vertices</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_num_neighs.html">compute smd/ulsph/num/neighs command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain.html">compute smd/ulsph/strain command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_strain_rate.html">compute smd/ulsph/strain/rate command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_smd_ulsph_stress.html">compute smd/ulsph/stress command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_smd_vol.html">compute smd/vol command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html">compute sna/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snad-atom-command">compute snad/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_sna_atom.html#compute-snav-atom-command">compute snav/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_stress_atom.html">compute stress/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html">compute force/tally command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-heat-flux-tally-command">compute heat/flux/tally command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-tally-command">compute pe/tally command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-pe-mol-tally-command">compute pe/mol/tally command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_tally.html#compute-stress-tally-command">compute stress/tally command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html">compute temp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_temp.html#compute-temp-kk-command">compute temp/kk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_temp_asphere.html">compute temp/asphere command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_temp_body.html">compute temp/body command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_temp_chunk.html">compute temp/chunk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_temp_com.html">compute temp/com command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_temp_cs.html">compute temp/cs command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform.html">compute temp/deform command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_temp_deform_eff.html">compute temp/deform/eff command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_temp_drude.html">compute temp/drude command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_temp_eff.html">compute temp/eff command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_temp_partial.html">compute temp/partial command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_temp_profile.html">compute temp/profile command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_temp_ramp.html">compute temp/ramp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region.html">compute temp/region command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_temp_region_eff.html">compute temp/region/eff command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_temp_rotate.html">compute temp/rotate command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_temp_sphere.html">compute temp/sphere command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_ti.html">compute ti command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_torque_chunk.html">compute torque/chunk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_vacf.html">compute vacf command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_vcm_chunk.html">compute vcm/chunk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_voronoi_atom.html">compute voronoi/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="compute_xrd.html">compute xrd command</a></li>
|
|
</ul>
|
|
</li>
|
|
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bonds</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
|
|
</ul>
|
|
|
|
|
|
|
|
</div>
|
|
|
|
</nav>
|
|
|
|
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
|
|
|
|
|
|
<nav class="wy-nav-top" role="navigation" aria-label="top navigation">
|
|
<i data-toggle="wy-nav-top" class="fa fa-bars"></i>
|
|
<a href="Manual.html">LAMMPS</a>
|
|
</nav>
|
|
|
|
|
|
|
|
<div class="wy-nav-content">
|
|
<div class="rst-content">
|
|
<div role="navigation" aria-label="breadcrumbs navigation">
|
|
<ul class="wy-breadcrumbs">
|
|
<li><a href="Manual.html">Docs</a> »</li>
|
|
|
|
<li><a href="computes.html">Computes</a> »</li>
|
|
|
|
<li>compute rigid/local command</li>
|
|
<li class="wy-breadcrumbs-aside">
|
|
|
|
|
|
<a href="http://lammps.sandia.gov">Website</a>
|
|
<a href="Section_commands.html#comm">Commands</a>
|
|
|
|
</li>
|
|
</ul>
|
|
<hr/>
|
|
|
|
<div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
|
|
|
|
<a href="compute_saed.html" class="btn btn-neutral float-right" title="compute saed command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
|
|
|
|
|
<a href="compute_reduce.html" class="btn btn-neutral" title="compute reduce command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
|
|
|
</div>
|
|
|
|
</div>
|
|
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
|
<div itemprop="articleBody">
|
|
|
|
<div class="section" id="compute-rigid-local-command">
|
|
<span id="index-0"></span><h1>compute rigid/local command</h1>
|
|
<div class="section" id="syntax">
|
|
<h2>Syntax</h2>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">rigid</span><span class="o">/</span><span class="n">local</span> <span class="n">rigidID</span> <span class="n">input1</span> <span class="n">input2</span> <span class="o">...</span>
|
|
</pre></div>
|
|
</div>
|
|
<ul>
|
|
<li><p class="first">ID, group-ID are documented in <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command</p>
|
|
</li>
|
|
<li><p class="first">rigid/local = style name of this compute command</p>
|
|
</li>
|
|
<li><p class="first">rigidID = ID of fix rigid/small command or one of its variants</p>
|
|
</li>
|
|
<li><p class="first">input = one or more rigid body attributes</p>
|
|
<pre class="literal-block">
|
|
possible attributes = id, mol, mass,
|
|
x, y, z, xu, yu, zu, ix, iy, iz
|
|
vx, vy, vz, fx, fy, fz,
|
|
omegax, omegay, omegaz,
|
|
angmomx, angmomy, angmomz,
|
|
quatw, quati, quatj, quatk,
|
|
tqx, tqy, tqz,
|
|
inertiax, inertiay, inertiaz
|
|
id = atom ID of atom within body which owns body properties
|
|
mol = molecule ID used to define body in <a class="reference internal" href="fix_rigid.html"><span class="doc">fix rigid/small</span></a> command
|
|
mass = total mass of body
|
|
x,y,z = center of mass coords of body
|
|
xu,yu,zu = unwrapped center of mass coords of body
|
|
ix,iy,iz = box image that the center of mass is in
|
|
vx,vy,vz = center of mass velocities
|
|
fx,fy,fz = force of center of mass
|
|
omegax,omegay,omegaz = angular velocity of body
|
|
angmomx,angmomy,angmomz = angular momentum of body
|
|
quatw,quati,quatj,quatk = quaternion components for body
|
|
tqx,tqy,tqz = torque on body
|
|
inertiax,inertiay,inertiaz = diagonalized moments of inertia of body
|
|
</pre>
|
|
</li>
|
|
</ul>
|
|
</div>
|
|
<div class="section" id="examples">
|
|
<h2>Examples</h2>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">compute</span> <span class="mi">1</span> <span class="nb">all</span> <span class="n">rigid</span><span class="o">/</span><span class="n">local</span> <span class="n">myRigid</span> <span class="n">mol</span> <span class="n">x</span> <span class="n">y</span> <span class="n">z</span>
|
|
</pre></div>
|
|
</div>
|
|
</div>
|
|
<div class="section" id="description">
|
|
<h2>Description</h2>
|
|
<p>Define a computation that simply stores rigid body attributes for
|
|
rigid bodies defined by the <a class="reference internal" href="fix_rigid.html"><span class="doc">fix rigid/small</span></a> command
|
|
or one of its NVE, NVT, NPT, NPH variants. The data is stored as
|
|
local data so it can be accessed by other <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">output commands</span></a> that process local data, such as
|
|
the <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a> or <a class="reference internal" href="dump.html"><span class="doc">dump local</span></a>
|
|
commands.</p>
|
|
<p>Note that this command only works with the <a class="reference internal" href="fix_rigid.html"><span class="doc">fix rigid/small</span></a> command or its variants, not the fix rigid
|
|
command and its variants. The ID of the <a class="reference internal" href="fix_rigid.html"><span class="doc">fix rigid/small</span></a> command used to define rigid bodies must
|
|
be specified as <em>rigidID</em>. The <a class="reference internal" href="fix_rigid.html"><span class="doc">fix rigid</span></a> command is
|
|
typically used to define a handful of (potentially very large) rigid
|
|
bodies. It outputs similar per-body information as this command
|
|
directly from the fix as global data; see the <a class="reference internal" href="fix_rigid.html"><span class="doc">fix rigid</span></a> doc page for details</p>
|
|
<p>The local data stored by this command is generated by looping over all
|
|
the atoms owned on a processor. If the atom is not in the specified
|
|
<em>group-ID</em> or is not part of a rigid body it is skipped. If it is not
|
|
the atom within a body that is assigned to store the body information
|
|
it is skipped (only one atom per body is so assigned). If it is the
|
|
assigned atom, then the info for that body is output. This means that
|
|
information for N bodies is generated. N may be less than the # of
|
|
bodies defined by the fix rigid command, if the atoms in some bodies
|
|
are not in the <em>group-ID</em>.</p>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">Which atom in a body owns the body info is determined internal
|
|
to LAMMPS; it’s the one nearest the geometric center of the body.
|
|
Typically you should avoid this complication, by defining the group
|
|
associated with this fix to include/exclude entire bodies.</p>
|
|
</div>
|
|
<p>Note that as atoms and bodies migrate from processor to processor,
|
|
there will be no consistent ordering of the entries within the local
|
|
vector or array from one timestep to the next.</p>
|
|
<p>Here is an example of how to use this compute to dump rigid body info
|
|
to a file:</p>
|
|
<pre class="literal-block">
|
|
compute 1 all rigid/local myRigid mol x y z fx fy fz
|
|
dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_1[4] c_1[5] c_1[6] c_1[7]
|
|
</pre>
|
|
<hr class="docutils" />
|
|
<p>This section explains the rigid body attributes that can be specified.</p>
|
|
<p>The <em>id</em> attribute is the atomID of the atom which owns the rigid body, which is
|
|
assigned by the <a class="reference internal" href="fix_rigid.html"><span class="doc">fix rigid/small</span></a> command.</p>
|
|
<p>The <em>mol</em> attribute is the molecule ID of the rigid body. It should
|
|
be the molecule ID which all of the atoms in the body belong to, since
|
|
that is how the <a class="reference internal" href="fix_rigid.html"><span class="doc">fix rigid/small</span></a> command defines its
|
|
rigid bodies.</p>
|
|
<p>The <em>mass</em> attribute is the total mass of the rigid body.</p>
|
|
<p>There are two options for outputting the coordinates of the center of
|
|
mass (COM) of the body. The <em>x</em>, <em>y</em>, <em>z</em> attributes write the COM
|
|
“unscaled”, in the appropriate distance <a class="reference internal" href="units.html"><span class="doc">units</span></a> (Angstroms,
|
|
sigma, etc). Use <em>xu</em>, <em>yu</em>, <em>zu</em> if you want the COM “unwrapped” by
|
|
the image flags for each atobody. Unwrapped means that if the body
|
|
COM has passed thru a periodic boundary one or more times, the value
|
|
is generated what the COM coordinate would be if it had not been
|
|
wrapped back into the periodic box.</p>
|
|
<p>The image flags for the body can be generated directly using the <em>ix</em>,
|
|
<em>iy</em>, <em>iz</em> attributes. For periodic dimensions, they specify which
|
|
image of the simulation box the COM is considered to be in. An image
|
|
of 0 means it is inside the box as defined. A value of 2 means add 2
|
|
box lengths to get the true value. A value of -1 means subtract 1 box
|
|
length to get the true value. LAMMPS updates these flags as the rigid
|
|
body COMs cross periodic boundaries during the simulation.</p>
|
|
<p>The <em>vx</em>, <em>vy</em>, <em>vz</em>, <em>fx</em>, <em>fy</em>, <em>fz</em> attributes are components of
|
|
the COM velocity and force on the COM of the body.</p>
|
|
<p>The <em>omegax</em>, <em>omegay</em>, and <em>omegaz</em> attributes are the angular
|
|
velocity componennts of the body around its COM.</p>
|
|
<p>The <em>angmomx</em>, <em>angmomy</em>, and <em>angmomz</em> attributes are the angular
|
|
momentum components of the body around its COM.</p>
|
|
<p>The <em>quatw</em>, <em>quati</em>, <em>quatj</em>, and <em>quatk</em> attributes are the
|
|
components of the 4-vector quaternion representing the orientation of
|
|
the rigid body. See the <a class="reference internal" href="set.html"><span class="doc">set</span></a> command for an explanation of
|
|
the quaternion vector.</p>
|
|
<p>The <em>angmomx</em>, <em>angmomy</em>, and <em>angmomz</em> attributes are the angular
|
|
momentum components of the body around its COM.</p>
|
|
<p>The <em>tqx</em>, <em>tqy</em>, <em>tqz</em> attributes are components of the torque acting
|
|
on the body around its COM.</p>
|
|
<p>The <em>inertiax</em>, <em>inertiay</em>, <em>inertiaz</em> attributes are components of
|
|
diagonalized inertia tensor for the body, i.e the 3 moments of inertia
|
|
for the body around its principal axes, as computed internally by
|
|
LAMMPS.</p>
|
|
<hr class="docutils" />
|
|
<p><strong>Output info:</strong></p>
|
|
<p>This compute calculates a local vector or local array depending on the
|
|
number of keywords. The length of the vector or number of rows in the
|
|
array is the number of rigid bodies. If a single keyword is
|
|
specified, a local vector is produced. If two or more keywords are
|
|
specified, a 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 vector or array values will be in whatever <a class="reference internal" href="units.html"><span class="doc">units</span></a> the
|
|
corresponding attribute is in:</p>
|
|
<ul class="simple">
|
|
<li>id,mol = unitless</li>
|
|
<li>mass = mass units</li>
|
|
<li>x,y,z and xy,yu,zu = distance units</li>
|
|
<li>vx,vy,vz = velocity units</li>
|
|
<li>fx,fy,fz = force units</li>
|
|
<li>omegax,omegay,omegaz = radians/time units</li>
|
|
<li>angmomx,angmomy,angmomz = mass*distance^2/time units</li>
|
|
<li>quatw,quati,quatj,quatk = unitless</li>
|
|
<li>tqx,tqy,tqz = torque units</li>
|
|
<li>inertiax,inertiay,inertiaz = mass*distance^2 units</li>
|
|
</ul>
|
|
</div>
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions</h2>
|
|
<p>This compute is part of the RIGID package. It is only enabled if
|
|
LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">Making LAMMPS</span></a> section for more info.</p>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
|
|
<p><a class="reference internal" href="dump.html"><span class="doc">dump local</span></a>, <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a></p>
|
|
<p><strong>Default:</strong> none</p>
|
|
</div>
|
|
</div>
|
|
|
|
|
|
</div>
|
|
</div>
|
|
<footer>
|
|
|
|
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
|
|
|
<a href="compute_saed.html" class="btn btn-neutral float-right" title="compute saed command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
|
|
|
|
|
<a href="compute_reduce.html" class="btn btn-neutral" title="compute reduce command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
|
|
|
|
</div>
|
|
|
|
|
|
<hr/>
|
|
|
|
<div role="contentinfo">
|
|
<p>
|
|
© Copyright 2013 Sandia Corporation.
|
|
</p>
|
|
</div>
|
|
Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
|
|
|
|
</footer>
|
|
|
|
</div>
|
|
</div>
|
|
|
|
</section>
|
|
|
|
</div>
|
|
|
|
|
|
|
|
|
|
|
|
<script type="text/javascript">
|
|
var DOCUMENTATION_OPTIONS = {
|
|
URL_ROOT:'./',
|
|
VERSION:'',
|
|
COLLAPSE_INDEX:false,
|
|
FILE_SUFFIX:'.html',
|
|
HAS_SOURCE: true
|
|
};
|
|
</script>
|
|
<script type="text/javascript" src="_static/jquery.js"></script>
|
|
<script type="text/javascript" src="_static/underscore.js"></script>
|
|
<script type="text/javascript" src="_static/doctools.js"></script>
|
|
<script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
|
|
<script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
|
|
<script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
|
|
<script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
|
|
|
|
|
|
|
|
|
|
|
|
<script type="text/javascript" src="_static/js/theme.js"></script>
|
|
|
|
|
|
|
|
|
|
<script type="text/javascript">
|
|
jQuery(function () {
|
|
SphinxRtdTheme.StickyNav.enable();
|
|
});
|
|
</script>
|
|
|
|
|
|
</body>
|
|
</html> |