683 lines
48 KiB
HTML
683 lines
48 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>fix property/atom 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="Fixes" href="fixes.html"/>
|
|
<link rel="next" title="fix qbmsst command" href="fix_qbmsst.html"/>
|
|
<link rel="prev" title="fix print command" href="fix_print.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 current"><a class="reference internal" href="fixes.html">Fixes</a><ul class="current">
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_adapt.html">fix adapt command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_adapt_fep.html">fix adapt/fep command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_addforce.html">fix addforce command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_addtorque.html">fix addtorque command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_append_atoms.html">fix append/atoms command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_atc.html">fix atc command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_atom_swap.html">fix atom/swap command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_ave_atom.html">fix ave/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_ave_chunk.html">fix ave/chunk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_ave_correlate.html">fix ave/correlate command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_ave_correlate_long.html">fix ave/correlate/long command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_ave_histo.html">fix ave/histo command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_ave_histo.html#fix-ave-histo-weight-command">fix ave/histo/weight command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_ave_time.html">fix ave/time command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_aveforce.html">fix aveforce command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_balance.html">fix balance command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_bond_break.html">fix bond/break command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_bond_create.html">fix bond/create command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_bond_swap.html">fix bond/swap command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_box_relax.html">fix box/relax command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_colvars.html">fix colvars command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_controller.html">fix controller command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_deform.html">fix deform command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_deform.html#fix-deform-kk-command">fix deform/kk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_deposit.html">fix deposit command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_drag.html">fix drag command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_drude.html">fix drude command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_drude_transform.html">fix drude/transform/direct command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_drude_transform.html#fix-drude-transform-inverse-command">fix drude/transform/inverse command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_dt_reset.html">fix dt/reset command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_efield.html">fix efield command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_ehex.html">fix ehex command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_enforce2d.html">fix enforce2d command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_eos_cv.html">fix eos/cv command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_eos_table.html">fix eos/table command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_eos_table_rx.html">fix eos/table/rx command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_evaporate.html">fix evaporate command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_external.html">fix external command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_flow_gauss.html">fix flow/gauss command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_freeze.html">fix freeze command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_gcmc.html">fix gcmc command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_gld.html">fix gld command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_gle.html">fix gle command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_gravity.html">fix gravity command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_gravity.html#fix-gravity-omp-command">fix gravity/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_heat.html">fix heat command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_imd.html">fix imd command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_indent.html">fix indent command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_ipi.html">fix ipi command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_langevin.html">fix langevin command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_langevin.html#fix-langevin-kk-command">fix langevin/kk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_langevin_drude.html">fix langevin/drude command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_langevin_eff.html">fix langevin/eff command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_lb_fluid.html">fix lb/fluid command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_lb_momentum.html">fix lb/momentum command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_lb_pc.html">fix lb/pc command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_lb_rigid_pc_sphere.html">fix lb/rigid/pc/sphere command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_lb_viscous.html">fix lb/viscous command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_lineforce.html">fix lineforce command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_manifoldforce.html">fix manifoldforce command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_meso.html">fix meso command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_meso_stationary.html">fix meso/stationary command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_momentum.html">fix momentum command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_move.html">fix move command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_msst.html">fix msst command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_neb.html">fix neb command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html">fix nvt command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nvt-intel-command">fix nvt/intel command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nvt-kk-command">fix nvt/kk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nvt-omp-command">fix nvt/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-command">fix npt command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-intel-command">fix npt/intel command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-kk-command">fix npt/kk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-omp-command">fix npt/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nph-command">fix nph command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nph-kk-command">fix nph/kk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nph-omp-command">fix nph/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nh_eff.html">fix nvt/eff command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nh_eff.html#fix-npt-eff-command">fix npt/eff command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nh_eff.html#fix-nph-eff-command">fix nph/eff command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nph_asphere.html">fix nph/asphere command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nph_asphere.html#fix-nph-asphere-omp-command">fix nph/asphere/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nph_body.html">fix nph/body command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nph_sphere.html">fix nph/sphere command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nph_sphere.html#fix-nph-sphere-omp-command">fix nph/sphere/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nphug.html">fix nphug command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nphug.html#fix-nphug-omp-command">fix nphug/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_npt_asphere.html">fix npt/asphere command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_npt_asphere.html#fix-npt-asphere-omp-command">fix npt/asphere/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_npt_body.html">fix npt/body command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_npt_sphere.html">fix npt/sphere command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_npt_sphere.html#fix-npt-sphere-omp-command">fix npt/sphere/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nve.html">fix nve command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nve.html#fix-nve-intel-command">fix nve/intel command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nve.html#fix-nve-kk-command">fix nve/kk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nve.html#fix-nve-omp-command">fix nve/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nve_asphere.html">fix nve/asphere command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nve_asphere.html#fix-nve-asphere-intel-command">fix nve/asphere/intel command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nve_asphere_noforce.html">fix nve/asphere/noforce command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nve_body.html">fix nve/body command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nve_eff.html">fix nve/eff command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nve_limit.html">fix nve/limit command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nve_line.html">fix nve/line command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nve_manifold_rattle.html">fix nve/manifold/rattle command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nve_noforce.html">fix nve/noforce command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nve_sphere.html">fix nve/sphere command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nve_sphere.html#fix-nve-sphere-omp-command">fix nve/sphere/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nve_tri.html">fix nve/tri command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nvt_asphere.html">fix nvt/asphere command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nvt_asphere.html#fix-nvt-asphere-omp-command">fix nvt/asphere/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nvt_body.html">fix nvt/body command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nvt_manifold_rattle.html">fix nvt/manifold/rattle command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod.html">fix nvt/sllod command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod.html#fix-nvt-sllod-intel-command">fix nvt/sllod/intel command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod.html#fix-nvt-sllod-omp-command">fix nvt/sllod/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod_eff.html">fix nvt/sllod/eff command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sphere.html">fix nvt/sphere command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sphere.html#fix-nvt-sphere-omp-command">fix nvt/sphere/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_oneway.html">fix oneway command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_orient.html">fix orient/fcc command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_orient.html#fix-orient-bcc-command">fix orient/bcc command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_phonon.html">fix phonon command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_pimd.html">fix pimd command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_planeforce.html">fix planeforce command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_poems.html">fix poems</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_pour.html">fix pour command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_press_berendsen.html">fix press/berendsen command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_print.html">fix print command</a></li>
|
|
<li class="toctree-l2 current"><a class="current reference internal" href="#">fix property/atom 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>
|
|
<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
|
|
</ul>
|
|
</li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qbmsst.html">fix qbmsst command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html">fix qeq/point command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-shielded-command">fix qeq/shielded command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-slater-command">fix qeq/slater command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-dynamic-command">fix qeq/dynamic command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-fire-command">fix qeq/fire command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html">fix qeq/comb command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html#fix-reax-c-bonds-command">fix reax/c/bonds command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_reaxc_species.html">fix reax/c/species command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_recenter.html">fix recenter command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_restrain.html">fix restrain command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html">fix rigid command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nve-command">fix rigid/nve command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nvt-command">fix rigid/nvt command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-npt-command">fix rigid/npt command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nph-command">fix rigid/nph command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-small-command">fix rigid/small command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nve-small-command">fix rigid/nve/small command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nvt-small-command">fix rigid/nvt/small command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-npt-small-command">fix rigid/npt/small command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nph-small-command">fix rigid/nph/small command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_rx.html">fix rx command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_saed_vtk.html">fix saed/vtk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_setforce.html">fix setforce command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_setforce.html#fix-setforce-kk-command">fix setforce/kk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_shake.html">fix shake command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_shake.html#fix-rattle-command">fix rattle command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_shardlow.html">fix shardlow command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_smd.html">fix smd command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_smd_adjust_dt.html">fix smd/adjust_dt command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_smd_integrate_tlsph.html">fix smd/integrate_tlsph command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_smd_integrate_ulsph.html">fix smd/integrate_ulsph command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_smd_move_triangulated_surface.html">fix smd/move_tri_surf command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_smd_setvel.html">fix smd/setvel command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_smd_wall_surface.html">fix smd/wall_surface command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_spring.html">fix spring command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_spring_chunk.html">fix spring/chunk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_spring_rg.html">fix spring/rg command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_spring_self.html">fix spring/self command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_srd.html">fix srd command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_store_force.html">fix store/force command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_store_state.html">fix store/state command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_temp_berendsen.html">fix temp/berendsen command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_temp_csvr.html">fix temp/csvr command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_temp_csvr.html#fix-temp-csld-command">fix temp/csld command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_temp_rescale.html">fix temp/rescale command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_temp_rescale_eff.html">fix temp/rescale/eff command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_tfmc.html">fix tfmc command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_thermal_conductivity.html">fix thermal/conductivity command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_ti_rs.html">fix ti/rs command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_ti_spring.html">fix ti/spring command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_tmd.html">fix tmd command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_ttm.html">fix ttm command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_ttm.html#fix-ttm-mod-command">fix ttm/mod command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_tune_kspace.html">fix tune/kspace command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_vector.html">fix vector command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_viscosity.html">fix viscosity command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_viscous.html">fix viscous command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_wall.html">fix wall/lj93 command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-lj126-command">fix wall/lj126 command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-lj1043-command">fix wall/lj1043 command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-colloid-command">fix wall/colloid command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-harmonic-command">fix wall/harmonic command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_wall_gran.html">fix wall/gran command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_wall_piston.html">fix wall/piston command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_wall_reflect.html">fix wall/reflect command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_wall_reflect.html#fix-wall-reflect-kk-command">fix wall/reflect/kk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_wall_region.html">fix wall/region command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_wall_srd.html">fix wall/srd command</a></li>
|
|
</ul>
|
|
</li>
|
|
<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></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="fixes.html">Fixes</a> »</li>
|
|
|
|
<li>fix property/atom 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="fix_qbmsst.html" class="btn btn-neutral float-right" title="fix qbmsst command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
|
|
|
|
|
<a href="fix_print.html" class="btn btn-neutral" title="fix print 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="fix-property-atom-command">
|
|
<span id="index-0"></span><h1>fix property/atom command</h1>
|
|
<div class="section" id="syntax">
|
|
<h2>Syntax</h2>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="nb">property</span><span class="o">/</span><span class="n">atom</span> <span class="n">vec1</span> <span class="n">vec2</span> <span class="o">...</span> <span class="n">keyword</span> <span class="n">value</span> <span class="o">...</span>
|
|
</pre></div>
|
|
</div>
|
|
<ul>
|
|
<li><p class="first">ID, group-ID are documented in <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> command</p>
|
|
</li>
|
|
<li><p class="first">property/atom = style name of this fix command</p>
|
|
</li>
|
|
<li><p class="first">vec1,vec2,... = <em>mol</em> or <em>q</em> or <em>rmass</em> or <em>i_name</em> or <em>d_name</em></p>
|
|
<pre class="literal-block">
|
|
<em>mol</em> = molecule IDs
|
|
<em>q</em> = charge
|
|
<em>rmass</em> = per-atom mass
|
|
<em>i_name</em> = new integer vector referenced by name
|
|
<em>d_name</em> = new floating-point vector referenced by name
|
|
</pre>
|
|
</li>
|
|
<li><p class="first">zero of more keyword/value pairs may be appended</p>
|
|
</li>
|
|
<li><p class="first">keyword = <em>ghost</em></p>
|
|
<pre class="literal-block">
|
|
<em>ghost</em> value = <em>no</em> or <em>yes</em> for whether ghost atom info in communicated
|
|
</pre>
|
|
</li>
|
|
</ul>
|
|
</div>
|
|
<div class="section" id="examples">
|
|
<h2>Examples</h2>
|
|
<pre class="literal-block">
|
|
fix 1 all property/atom mol
|
|
fix 1 all property/atom i_myflag1 i_myflag2
|
|
fix 1 all property/atom d_sx d_sy d_sz
|
|
</pre>
|
|
</div>
|
|
<div class="section" id="description">
|
|
<h2>Description</h2>
|
|
<p>Create one or more additional per-atom vectors to store information
|
|
about atoms and to use during a simulation. The specified <em>group-ID</em>
|
|
is ignored by this fix.</p>
|
|
<p>The atom style used for a simulation defines a set of per-atom
|
|
properties, as explained on the <a class="reference internal" href="atom_style.html"><span class="doc">atom_style</span></a> and
|
|
<a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> doc pages. The latter command allows these
|
|
properties to be defined for each atom in the system when a data file
|
|
is read. This fix will augment the set of properties with new custom
|
|
ones. This can be useful in several scenarios.</p>
|
|
<p>If the atom style does not define molecule IDs, per-atom charge,
|
|
or per-atom mass, they can be added using the <em>mol</em>, <em>q</em> or <em>rmass</em>
|
|
keywords. This can be useful, e.g, to define “molecules” to use as
|
|
rigid bodies with the <a class="reference internal" href="fix_rigid.html"><span class="doc">fix rigid</span></a> command, or just to
|
|
carry around an extra flag with the atoms (stored as a molecule ID)
|
|
that can be used to group atoms without having to use the group
|
|
command (which is limited to a total of 32 groups including <em>all</em>).</p>
|
|
<p>Another application would be to use the <em>rmass</em> flag in order to have
|
|
per-atom masses instead of per-type masses, for example this can be
|
|
useful to study isotope effects with partial isotope substitution.
|
|
Please <a class="reference internal" href="#isotopes"><span class="std std-ref">see below</span></a> for an example of simulating a mixture
|
|
of light and heavy water with the TIP4P water potential.</p>
|
|
<p>An alternative to using fix <em>property/atom</em> in these ways is to
|
|
use an atom style that does define molecule IDs or charge or per-atom
|
|
mass (indirectly via diameter and density) or to use a hybrid atom
|
|
style that combines two or more atom styles
|
|
to provide the union of all atom properties. However, this has two
|
|
practical drawbacks: first, it typically necessitates changing the
|
|
format of the data file, which can be tedious for large systems;
|
|
and second, it may define additional properties that are not needed
|
|
such as bond lists, which has some overhead when there are no bonds.</p>
|
|
<p>In the future, we may add additional per-atom properties similar to
|
|
<em>mol</em>, <em>q</em> or <em>rmass</em>, which “turn-on” specific properties defined
|
|
by some atom styles, so they can be used by atom styles that do not
|
|
define them.</p>
|
|
<p>More generally, the <em>i_name</em> and <em>d_name</em> vectors allow one or more
|
|
new custom per-atom properties to be defined. Each name must be
|
|
unique and can use alphanumeric or underscore characters. These
|
|
vectors can store whatever values you decide are useful in your
|
|
simulation. As explained below there are several ways to initialize
|
|
and access and output these values, both via input script commands and
|
|
in new code that you add to LAMMPS.</p>
|
|
<p>This is effectively a simple way to add per-atom properties to a model
|
|
without needing to write code for a new <a class="reference internal" href="atom_style.html"><span class="doc">atom style</span></a>
|
|
that defines the properties. Note however that implementing a new
|
|
atom style allows new atom properties to be more tightly and
|
|
seamlessly integrated with the rest of the code.</p>
|
|
<p>The new atom properties encode values that migrate with atoms to new
|
|
processors and are written to restart files. If you want the new
|
|
properties to also be defined for ghost atoms, then use the <em>ghost</em>
|
|
keyword with a value of <em>yes</em>. This will invoke extra communication
|
|
when ghost atoms are created (at every re-neighboring) to insure the
|
|
new properties are also defined for the ghost atoms.</p>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">If you use this command with the <em>mol</em>, <em>q</em> or <em>rmass</em> vectors,
|
|
then you most likely want to set <em>ghost</em> yes, since these properties
|
|
are stored with ghost atoms if you use an <a class="reference internal" href="atom_style.html"><span class="doc">atom_style</span></a>
|
|
that defines them, and many LAMMPS operations that use molecule IDs or
|
|
charge, such as neighbor lists and pair styles, will expect ghost
|
|
atoms to have these valuse. LAMMPS will issue a warning it you define
|
|
those vectors but do not set <em>ghost</em> yes.</p>
|
|
</div>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">The properties for ghost atoms are not updated every timestep,
|
|
but only once every few steps when neighbor lists are re-built. Thus
|
|
the <em>ghost</em> keyword is suitable for static properties, like molecule
|
|
IDs, but not for dynamic properties that change every step. For the
|
|
latter, the code you add to LAMMPS to change the properties will also
|
|
need to communicate their new values to/from ghost atoms, an operation
|
|
that can be invoked from within a <a class="reference internal" href="pair_style.html"><span class="doc">pair style</span></a> or
|
|
<a class="reference internal" href="fix.html"><span class="doc">fix</span></a> or <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> that you write.</p>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<p>This fix is one of a small number that can be defined in an input
|
|
script before the simulation box is created or atoms are defined.
|
|
This is so it can be used with the <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> command
|
|
as described below.</p>
|
|
<p>Per-atom properties that are defined by the <a class="reference internal" href="atom_style.html"><span class="doc">atom style</span></a> are initialized when atoms are created, e.g. by
|
|
the <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> or <a class="reference internal" href="create_atoms.html"><span class="doc">create_atoms</span></a>
|
|
commands. The per-atom properaties defined by this fix are not. So
|
|
you need to initialize them explicitly. This can be done by the
|
|
<a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> command, using its <em>fix</em> keyword and
|
|
passing it the fix-ID of this fix.</p>
|
|
<p>Thus these commands:</p>
|
|
<pre class="literal-block">
|
|
fix prop all property/atom mol d_flag
|
|
read_data data.txt fix prop NULL Molecules
|
|
</pre>
|
|
<p>would allow a data file to have a section like this:</p>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">Molecules</span>
|
|
</pre></div>
|
|
</div>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="mi">1</span> <span class="mi">4</span> <span class="mf">1.5</span>
|
|
<span class="mi">2</span> <span class="mi">4</span> <span class="mf">3.0</span>
|
|
<span class="mi">3</span> <span class="mi">10</span> <span class="mf">1.0</span>
|
|
<span class="mi">4</span> <span class="mi">10</span> <span class="mf">1.0</span>
|
|
<span class="mi">5</span> <span class="mi">10</span> <span class="mf">1.0</span>
|
|
<span class="o">...</span>
|
|
<span class="n">N</span> <span class="mi">763</span> <span class="mf">4.5</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>where N is the number of atoms, and the first field on each line is
|
|
the atom-ID, followed by a molecule-ID and a floating point value that
|
|
will be stored in a new property called “flag”. Note that the list of
|
|
per-atom properties can be in any order.</p>
|
|
<p>Another way of initializing the new properties is via the
|
|
<a class="reference internal" href="set.html"><span class="doc">set</span></a> command. For example, if you wanted molecules
|
|
defined for every set of 10 atoms, based on their atom-IDs,
|
|
these commands could be used:</p>
|
|
<pre class="literal-block">
|
|
fix prop all property/atom mol
|
|
variable cluster atom ((id-1)/10)+1
|
|
set id * mol v_cluster
|
|
</pre>
|
|
<p>The <a class="reference internal" href="variable.html"><span class="doc">atom-style variable</span></a> will create values for atoms
|
|
with IDs 31,32,33,...40 that are 4.0,4.1,4.2,...,4.9. When the
|
|
<a class="reference internal" href="set.html"><span class="doc">set</span></a> commands assigns them to the molecule ID for each atom,
|
|
they will be truncated to an integer value, so atoms 31-40 will all be
|
|
assigned a molecule ID of 4.</p>
|
|
<p>Note that <a class="reference internal" href="variable.html"><span class="doc">atomfile-style variables</span></a> can also be used in
|
|
place of atom-style variables, which means in this case that the
|
|
molecule IDs could be read-in from a separate file and assinged by the
|
|
<a class="reference internal" href="set.html"><span class="doc">set</span></a> command. This allows you to initialize new per-atom
|
|
properties in a completely general fashion.</p>
|
|
<hr class="docutils" />
|
|
<p>For new atom properties specified as <em>i_name</em> or <em>d_name</em>, the
|
|
<a class="reference internal" href="compute_property_atom.html"><span class="doc">compute property/atom</span></a> command can access
|
|
their values. This means that the values can be output via the <a class="reference internal" href="dump.html"><span class="doc">dump custom</span></a> command, accessed by fixes like <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>, accessed by other computes like <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a>, or used in <a class="reference external" href="variables">atom-style variables</a>.</p>
|
|
<p>For example, these commands will output two new properties to a custom
|
|
dump file:</p>
|
|
<pre class="literal-block">
|
|
fix prop all property/atom i_flag1 d_flag2
|
|
compute 1 all property/atom i_flag1 d_flag2
|
|
dump 1 all custom 100 tmp.dump id x y z c_1[1] c_1[2]
|
|
</pre>
|
|
<hr class="docutils" />
|
|
<p>If you wish to add new <a class="reference internal" href="pair_style.html"><span class="doc">pair styles</span></a>,
|
|
<a class="reference internal" href="fix.html"><span class="doc">fixes</span></a>, or <a class="reference internal" href="compute.html"><span class="doc">computes</span></a> that use the per-atom
|
|
properties defined by this fix, see <a class="reference internal" href="Section_modify.html#mod-1"><span class="std std-ref">Section modify</span></a> of the manual which has some details
|
|
on how the properties can be accessed from added classes.</p>
|
|
<hr class="docutils" />
|
|
<p id="isotopes">Example for using per-atom masses with TIP4P water to study isotope
|
|
effects. When setting up simulations with the <a class="reference internal" href="Section_howto.html#howto-8"><span class="std std-ref">TIP4P pair styles</span></a> for water, you have to provide
|
|
exactly one atom type each to identify the water oxygen and hydrogen
|
|
atoms. Since the atom mass is normally tied to the atom type, this
|
|
makes it impossible to study multiple isotopes in the same simulation.
|
|
With <em>fix property/atom rmass</em> however, the per-type masses are
|
|
replaced by per-atom masses. Asumming you have a working input deck
|
|
for regular TIP4P water, where water oxygen is atom type 1 and
|
|
water hydrogen is atom type 2, the following lines of input script
|
|
convert this to using per-atom masses:</p>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix</span> <span class="n">Isotopes</span> <span class="nb">all</span> <span class="nb">property</span><span class="o">/</span><span class="n">atom</span> <span class="n">rmass</span> <span class="n">ghost</span> <span class="n">yes</span>
|
|
<span class="nb">set</span> <span class="nb">type</span> <span class="mi">1</span> <span class="n">mass</span> <span class="mf">15.9994</span>
|
|
<span class="nb">set</span> <span class="nb">type</span> <span class="mi">2</span> <span class="n">mass</span> <span class="mf">1.008</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>When writing out the system data with the <a class="reference internal" href="write_data.html"><span class="doc">write_data</span></a>
|
|
command, there will be a new section named with the fix-ID
|
|
(i.e. <em>Isotopes</em> in this case). Alternatively, you can take an
|
|
existing data file and just add this <em>Isotopes</em> section with
|
|
one line per atom containing atom-ID and mass. Either way, the
|
|
extended data file can be read back with:</p>
|
|
<pre class="literal-block">
|
|
fix Isotopes all property/atom rmass ghost yes
|
|
read_data tip4p-isotopes.data fix Isotopes NULL Isotopes
|
|
</pre>
|
|
<p>Please note that the first <em>Isotopes</em> refers to the fix-ID
|
|
and the second to the name of the section. The following input
|
|
script code will now change the first 100 water molecules in this
|
|
example to heavy water:</p>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">group</span> <span class="n">hwat</span> <span class="nb">id</span> <span class="mi">2</span><span class="p">:</span><span class="mi">300</span><span class="p">:</span><span class="mi">3</span>
|
|
<span class="n">group</span> <span class="n">hwat</span> <span class="nb">id</span> <span class="mi">3</span><span class="p">:</span><span class="mi">300</span><span class="p">:</span><span class="mi">3</span>
|
|
<span class="nb">set</span> <span class="n">group</span> <span class="n">hwat</span> <span class="n">mass</span> <span class="mf">2.0141018</span>
|
|
</pre></div>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<p><strong>Restart, fix_modify, output, run start/stop, minimize info:</strong></p>
|
|
<p>This fix writes the per-atom values it stores to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>, so that the values can be restored when a
|
|
simulation is restarted. See the <a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a>
|
|
command for info on how to re-specify a fix in an input script that
|
|
reads a restart file, so that the operation of the fix continues in an
|
|
uninterrupted fashion.</p>
|
|
<p>None of the <a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a> options
|
|
are relevant to this fix. No global or per-atom quantities are stored
|
|
by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">output commands</span></a>. No parameter of this fix can
|
|
be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><span class="doc">run</span></a> command.
|
|
This fix is not invoked during <a class="reference internal" href="minimize.html"><span class="doc">energy minimization</span></a>.</p>
|
|
</div>
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions</h2>
|
|
<blockquote>
|
|
<div>none</div></blockquote>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
|
|
<p><a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a>, <a class="reference internal" href="set.html"><span class="doc">set</span></a>, <a class="reference internal" href="compute_property_atom.html"><span class="doc">compute property/atom</span></a></p>
|
|
</div>
|
|
<div class="section" id="default">
|
|
<h2>Default</h2>
|
|
<p>The default keyword values are ghost = no.</p>
|
|
</div>
|
|
</div>
|
|
|
|
|
|
</div>
|
|
</div>
|
|
<footer>
|
|
|
|
<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
|
|
|
|
<a href="fix_qbmsst.html" class="btn btn-neutral float-right" title="fix qbmsst command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
|
|
|
|
|
|
<a href="fix_print.html" class="btn btn-neutral" title="fix print 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> |