600 lines
53 KiB
HTML
600 lines
53 KiB
HTML
<!DOCTYPE html>
|
|
<html class="writer-html5" lang="en" >
|
|
<head>
|
|
<meta charset="utf-8" /><meta name="viewport" content="width=device-width, initial-scale=1" />
|
|
|
|
<meta name="viewport" content="width=device-width, initial-scale=1.0" />
|
|
<title>fix vector command — LAMMPS documentation</title>
|
|
<link rel="stylesheet" href="_static/pygments.css" type="text/css" />
|
|
<link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
|
|
<link rel="stylesheet" href="_static/sphinx-design.min.css" type="text/css" />
|
|
<link rel="stylesheet" href="_static/css/lammps.css" type="text/css" />
|
|
<link rel="shortcut icon" href="_static/lammps.ico"/>
|
|
<link rel="canonical" href="https://docs.lammps.org/fix_vector.html" />
|
|
<!--[if lt IE 9]>
|
|
<script src="_static/js/html5shiv.min.js"></script>
|
|
<![endif]-->
|
|
|
|
<script src="_static/jquery.js?v=5d32c60e"></script>
|
|
<script src="_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
|
|
<script src="_static/documentation_options.js?v=5929fcd5"></script>
|
|
<script src="_static/doctools.js?v=9bcbadda"></script>
|
|
<script src="_static/sphinx_highlight.js?v=dc90522c"></script>
|
|
<script src="_static/design-tabs.js?v=f930bc37"></script>
|
|
<script async="async" src="_static/mathjax/es5/tex-mml-chtml.js?v=cadf963e"></script>
|
|
<script src="_static/js/theme.js"></script>
|
|
<link rel="index" title="Index" href="genindex.html" />
|
|
<link rel="search" title="Search" href="search.html" />
|
|
<link rel="next" title="fix viscosity command" href="fix_viscosity.html" />
|
|
<link rel="prev" title="fix tune/kspace command" href="fix_tune_kspace.html" />
|
|
</head>
|
|
|
|
<body class="wy-body-for-nav">
|
|
<div class="wy-grid-for-nav">
|
|
<nav data-toggle="wy-nav-shift" class="wy-nav-side">
|
|
<div class="wy-side-scroll">
|
|
<div class="wy-side-nav-search" >
|
|
|
|
|
|
|
|
<a href="Manual.html">
|
|
|
|
<img src="_static/lammps-logo.png" class="logo" alt="Logo"/>
|
|
</a>
|
|
<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
|
|
<div class="lammps_release">git info: </div>
|
|
<div role="search">
|
|
<form id="rtd-search-form" class="wy-form" action="search.html" method="get">
|
|
<input type="text" name="q" placeholder="Search docs" aria-label="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="Navigation menu">
|
|
<p class="caption" role="heading"><span class="caption-text">User Guide</span></p>
|
|
<ul>
|
|
<li class="toctree-l1"><a class="reference internal" href="Intro.html">1. Introduction</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Install.html">2. Install LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Build.html">3. Build LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Run_head.html">4. Run LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Commands.html">5. Commands</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Packages.html">6. Optional packages</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Speed.html">7. Accelerate performance</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Howto.html">8. Howto discussions</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Examples.html">9. Example scripts</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Tools.html">10. Auxiliary tools</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Errors.html">11. Errors</a></li>
|
|
</ul>
|
|
<p class="caption" role="heading"><span class="caption-text">Programmer Guide</span></p>
|
|
<ul>
|
|
<li class="toctree-l1"><a class="reference internal" href="Library.html">1. LAMMPS Library Interfaces</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Python_head.html">2. Use Python with LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Modify.html">3. Modifying & extending LAMMPS</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Developer.html">4. Information for Developers</a></li>
|
|
</ul>
|
|
<p class="caption" role="heading"><span class="caption-text">Command Reference</span></p>
|
|
<ul class="current">
|
|
<li class="toctree-l1"><a class="reference internal" href="commands_list.html">Commands</a></li>
|
|
<li class="toctree-l1 current"><a class="reference internal" href="fixes.html">Fix Styles</a><ul class="current">
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_accelerate_cos.html">fix accelerate/cos command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_acks2_reaxff.html">fix acks2/reaxff command</a></li>
|
|
<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_add_heat.html">fix add/heat 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_alchemy.html">fix alchemy command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_amoeba_bitorsion.html">fix amoeba/bitorsion command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_amoeba_pitorsion.html">fix amoeba/pitorsion 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_grid.html">fix ave/grid 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_spatial.html">fix ave/spatial command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_ave_spatial_sphere.html">fix ave/spatial/sphere 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_bocs.html">fix bocs 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_create.html#fix-bond-create-angle-command">fix bond/create/angle command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_bond_react.html">fix bond/react 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_brownian.html">fix brownian command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_brownian.html#fix-brownian-sphere-command">fix brownian/sphere command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_brownian.html#fix-brownian-asphere-command">fix brownian/asphere command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_charge_regulation.html">fix charge/regulation command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_cmap.html">fix cmap 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_damping_cundall.html">fix damping/cundall 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_pressure.html">fix deform/pressure 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_dpd_energy.html">fix dpd/energy command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_dpd_source.html">fix edpd/source command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_dpd_source.html#fix-tdpd-source-command">fix tdpd/source 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_efield.html#fix-efield-tip4p-command">fix efield/tip4p 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_electrode.html">fix electrode/conp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_electrode.html#fix-electrode-conq-command">fix electrode/conq command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_electrode.html#fix-electrode-thermo-command">fix electrode/thermo command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_electron_stopping.html">fix electron/stopping command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_electron_stopping.html#fix-electron-stopping-fit-command">fix electron/stopping/fit 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_ffl.html">fix ffl command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_filter_corotate.html">fix filter/corotate 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_grem.html">fix grem command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_halt.html">fix halt 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_heat_flow.html">fix heat/flow command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_hyper_global.html">fix hyper/global command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_hyper_local.html">fix hyper/local 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_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_langevin_spin.html">fix langevin/spin 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_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_mdi_qm.html">fix mdi/qm command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_mdi_qmmm.html">fix mdi/qmmm command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_meso_move.html">fix meso/move command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_mol_swap.html">fix mol/swap 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_momentum.html#fix-momentum-chunk-command">fix momentum/chunk 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_mvv_dpd.html">fix mvv/dpd command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_mvv_dpd.html#fix-mvv-edpd-command">fix mvv/edpd command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_mvv_dpd.html#fix-mvv-tdpd-command">fix mvv/tdpd 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_neb_spin.html">fix neb/spin 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-npt-command">fix npt 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_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_nh_uef.html">fix nvt/uef command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nh_uef.html#fix-npt-uef-command">fix npt/uef command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nonaffine_displacement.html">fix nonaffine/displacement 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_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_nphug.html">fix nphug 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_body.html">fix npt/body command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_npt_cauchy.html">fix npt/cauchy 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_numdiff.html">fix numdiff command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_numdiff_virial.html">fix numdiff/virial 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_asphere.html">fix nve/asphere 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_awpmd.html">fix nve/awpmd 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_bpm_sphere.html">fix nve/bpm/sphere command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nve_dot.html">fix nve/dot command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_nve_dotc_langevin.html">fix nve/dotc/langevin 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_spin.html">fix nve/spin 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_nvk.html">fix nvk 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_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_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_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_orient_eco.html">fix orient/eco command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_pafi.html">fix pafi command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_pair.html">fix pair 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/langevin command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_pimd.html#fix-pimd-nvt-command">fix pimd/nvt command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_pimdb.html">fix pimdb/langevin command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_pimdb.html#fix-pimdb-nvt-command">fix pimdb/nvt 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_plumed.html">fix plumed command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_poems.html">fix poems command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_polarize.html">fix polarize/bem/gmres command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_polarize.html#fix-polarize-bem-icc-command">fix polarize/bem/icc command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_polarize.html#fix-polarize-functional-command">fix polarize/functional command</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_precession_spin.html">fix precession/spin 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_press_langevin.html">fix press/langevin command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_print.html">fix print command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_propel_self.html">fix propel/self command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_property_atom.html">fix property/atom command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_python_invoke.html">fix python/invoke command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_python_move.html">fix python/move command</a></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-ctip-command">fix qeq/ctip 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_reaxff.html">fix qeq/reaxff 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_qtpie_reaxff.html">fix qtpie/reaxff command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_reaxff_bonds.html">fix reaxff/bonds command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_reaxff_species.html">fix reaxff/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_rheo.html">fix rheo command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_rheo_oxidation.html">fix rheo/oxidation command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_rheo_pressure.html">fix rheo/pressure command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_rheo_thermal.html">fix rheo/thermal command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_rheo_viscosity.html">fix rheo/viscosity command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_rhok.html">fix rhok 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_rigid_meso.html">fix rigid/meso 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-spin-command">fix setforce/spin command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_sgcmc.html">fix sgcmc 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_sph.html">fix sph command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_sph_stationary.html">fix sph/stationary 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_tgnh_drude.html">fix tgnvt/drude command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_tgnh_drude.html#fix-tgnpt-drude-command">fix tgnpt/drude 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_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-grid-command">fix ttm/grid 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 current"><a class="current reference internal" href="#">fix vector 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="#restart-fix-modify-output-run-start-stop-minimize-info">Restart, fix_modify, output, run start/stop, minimize info</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="#defaults">Defaults</a></li>
|
|
</ul>
|
|
</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_viscous_sphere.html">fix viscous/sphere 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.html#fix-wall-lepton-command">fix wall/lepton command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-morse-command">fix wall/morse command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-table-command">fix wall/table command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_wall_body_polygon.html">fix wall/body/polygon command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_wall_body_polyhedron.html">fix wall/body/polyhedron command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_wall_ees.html">fix wall/ees command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_wall_ees.html#fix-wall-region-ees-command">fix wall/region/ees command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_wall_flow.html">fix wall/flow 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_gran_region.html">fix wall/gran/region 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_stochastic.html">fix wall/reflect/stochastic 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>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_widom.html">fix widom command</a></li>
|
|
</ul>
|
|
</li>
|
|
<li class="toctree-l1"><a class="reference internal" href="computes.html">Compute Styles</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">Bond Styles</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>
|
|
<li class="toctree-l1"><a class="reference internal" href="dumps.html">Dump Styles</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="fix_modify_atc_commands.html">fix_modify AtC commands</a></li>
|
|
<li class="toctree-l1"><a class="reference internal" href="Bibliography.html">Bibliography</a></li>
|
|
</ul>
|
|
|
|
</div>
|
|
</div>
|
|
</nav>
|
|
|
|
<section data-toggle="wy-nav-shift" class="wy-nav-content-wrap"><nav class="wy-nav-top" aria-label="Mobile navigation menu" >
|
|
<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 style-external-links">
|
|
<div role="navigation" aria-label="Page navigation">
|
|
<ul class="wy-breadcrumbs">
|
|
<li><a href="Manual.html" class="icon icon-home" aria-label="Home"></a></li>
|
|
<li class="breadcrumb-item"><a href="fixes.html">Fix Styles</a></li>
|
|
<li class="breadcrumb-item active">fix vector command</li>
|
|
<li class="wy-breadcrumbs-aside">
|
|
<a href="https://www.lammps.org"><img src="_static/lammps-logo.png" width="64" height="16" alt="LAMMPS Homepage"></a> | <a href="Commands_all.html">Commands</a>
|
|
</li>
|
|
</ul><div class="rst-breadcrumbs-buttons" role="navigation" aria-label="Sequential page navigation">
|
|
<a href="fix_tune_kspace.html" class="btn btn-neutral float-left" title="fix tune/kspace command" accesskey="p"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
|
|
<a href="fix_viscosity.html" class="btn btn-neutral float-right" title="fix viscosity command" accesskey="n">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
|
|
</div>
|
|
<hr/>
|
|
</div>
|
|
<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
|
|
<div itemprop="articleBody">
|
|
|
|
<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
|
|
<section id="fix-vector-command">
|
|
<span id="index-0"></span><h1>fix vector command<a class="headerlink" href="#fix-vector-command" title="Link to this heading"></a></h1>
|
|
<section id="syntax">
|
|
<h2>Syntax<a class="headerlink" href="#syntax" title="Link to this heading"></a></h2>
|
|
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">fix </span><span class="nv nv-Identifier">ID</span><span class="w"> </span><span class="nv nv-Identifier">group-ID</span><span class="w"> </span><span class="n">vector</span><span class="w"> </span><span class="n">Nevery</span><span class="w"> </span><span class="n">value1</span><span class="w"> </span><span class="n">value2</span><span class="w"> </span><span class="n">...</span><span class="w"> </span><span class="n">keyword</span><span class="w"> </span><span class="n">args</span><span class="w"> </span><span class="n">...</span>
|
|
</pre></div>
|
|
</div>
|
|
<ul>
|
|
<li><p>ID, group-ID are documented in <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> command</p></li>
|
|
<li><p>vector = style name of this fix command</p></li>
|
|
<li><p>Nevery = use input values every this many timesteps</p></li>
|
|
<li><p>one or more input values can be listed</p></li>
|
|
<li><p>value = c_ID, c_ID[N], f_ID, f_ID[N], v_name</p>
|
|
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>c_ID = global scalar calculated by a compute with ID
|
|
c_ID[I] = Ith component of global vector calculated by a compute with ID
|
|
f_ID = global scalar calculated by a fix with ID
|
|
f_ID[I] = Ith component of global vector calculated by a fix with ID
|
|
v_name = value calculated by an equal-style variable with name
|
|
v_name[I] = Ith component of vector-style variable with name
|
|
</pre></div>
|
|
</div>
|
|
</li>
|
|
<li><p>zero or more keyword/args pairs may be appended</p></li>
|
|
<li><p>keyword = <em>nmax</em></p>
|
|
<pre class="literal-block"><em>nmax</em> length = set maximal length of vector to <length></pre>
|
|
</li>
|
|
</ul>
|
|
</section>
|
|
<section id="examples">
|
|
<h2>Examples<a class="headerlink" href="#examples" title="Link to this heading"></a></h2>
|
|
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">fix </span><span class="nv nv-Identifier">1</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">vector</span><span class="w"> </span><span class="m">100</span><span class="w"> </span><span class="n">c_myTemp</span>
|
|
<span class="k">fix </span><span class="nv nv-Identifier">1</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">vector</span><span class="w"> </span><span class="m">5</span><span class="w"> </span><span class="n">c_myTemp</span><span class="w"> </span><span class="n">v_integral</span>
|
|
<span class="k">fix </span><span class="nv nv-Identifier">1</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">vector</span><span class="w"> </span><span class="m">50</span><span class="w"> </span><span class="n">c_myTemp</span><span class="w"> </span><span class="n">nmax</span><span class="w"> </span><span class="m">200</span>
|
|
</pre></div>
|
|
</div>
|
|
</section>
|
|
<section id="description">
|
|
<h2>Description<a class="headerlink" href="#description" title="Link to this heading"></a></h2>
|
|
<p>Use one or more global values as inputs every few timesteps, and simply
|
|
store them as a sequence. For a single specified value, the values are
|
|
stored as a global vector of growing length. For multiple specified
|
|
values, they are stored as rows in a global array, whose number of rows
|
|
is growing. The resulting vector or array can be used by other
|
|
<a class="reference internal" href="Howto_output.html"><span class="doc">output commands</span></a>.</p>
|
|
<p>The optional <em>nmax</em> keyword can be used to restrict the length of the
|
|
vector to the given <em>length</em> value. Once the restricted vector is
|
|
filled, the oldest entry will be discarded when a entry is added.</p>
|
|
<p>One way to to use this command is to accumulate a vector that is
|
|
numerically integrated using the <a class="reference internal" href="variable.html"><span class="doc">variable trap()</span></a>
|
|
function. For example, the velocity auto-correlation function (VACF)
|
|
can be integrated, to yield a diffusion coefficient, as follows:</p>
|
|
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">compute </span><span class="nv nv-Identifier">2</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">vacf</span>
|
|
<span class="k">fix </span><span class="nv nv-Identifier">5</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">vector</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">c_2[4]</span>
|
|
<span class="k">variable </span><span class="nv nv-Identifier">diff</span><span class="w"> </span><span class="n">equal</span><span class="w"> </span><span class="n">dt</span><span class="o">*</span><span class="n">trap</span><span class="nv">(f_5)</span>
|
|
<span class="k">thermo_style</span><span class="w"> </span><span class="n">custom</span><span class="w"> </span><span class="n">step</span><span class="w"> </span><span class="n">v_diff</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>The group specified with this command is ignored. However, note that
|
|
specified values may represent calculations performed by computes and
|
|
fixes which store their own “group” definitions.</p>
|
|
<p>Each listed value can be the result of a <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> or
|
|
<a class="reference internal" href="fix.html"><span class="doc">fix</span></a> or the evaluation of an equal-style or vector-style
|
|
<a class="reference internal" href="variable.html"><span class="doc">variable</span></a>. In each case, the compute, fix, or variable
|
|
must produce a global quantity, not a per-atom or local quantity. And
|
|
the global quantity must be a scalar, not a vector or array.</p>
|
|
<p><a class="reference internal" href="compute.html"><span class="doc">Computes</span></a> that produce global quantities are those which
|
|
do not have the word <em>atom</em> in their style name. Only a few
|
|
<a class="reference internal" href="fix.html"><span class="doc">fixes</span></a> produce global quantities. See the doc pages for
|
|
individual fixes for info on which ones produce such values.
|
|
<a class="reference internal" href="variable.html"><span class="doc">Variables</span></a> of style <em>equal</em> or <em>vector</em> are the only
|
|
ones that can be used with this fix. Variables of style <em>atom</em> cannot
|
|
be used, since they produce per-atom values.</p>
|
|
<p>The <em>Nevery</em> argument specifies on what timesteps the input values
|
|
will be used in order to be stored. Only timesteps that are a
|
|
multiple of <em>Nevery</em>, including timestep 0, will contribute values.</p>
|
|
<div class="warning admonition note">
|
|
<p class="admonition-title">Note</p>
|
|
<blockquote>
|
|
<div><p>If <em>Nevery</em> is a small number and the simulation runs for many
|
|
steps, the accumulated vector or array can become very large and
|
|
thus consume a lot of memory. The implementation limit is about
|
|
2 billion entries. Using the <em>nmax</em> keyword mentioned above can
|
|
avoid that by limiting the size of the vector.</p>
|
|
</div></blockquote>
|
|
</div>
|
|
<p>Note that if you perform multiple runs, using the “pre no” option of
|
|
the <a class="reference internal" href="run.html"><span class="doc">run</span></a> command to avoid initialization on subsequent runs,
|
|
then you need to use the <em>stop</em> keyword with the first <a class="reference internal" href="run.html"><span class="doc">run</span></a>
|
|
command with a timestep value that encompasses all the runs. This is
|
|
so that the vector or array stored by this fix can be allocated to a
|
|
sufficient size.</p>
|
|
<hr class="docutils" />
|
|
<p>If a value begins with “c_”, a compute ID must follow which has been
|
|
previously defined in the input script. If no bracketed term is
|
|
appended, the global scalar calculated by the compute is used. If a
|
|
bracketed term is appended, the Ith element of the global vector
|
|
calculated by the compute is used.</p>
|
|
<p>Note that there is a <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a> command
|
|
which can sum per-atom quantities into a global scalar or vector which
|
|
can thus be accessed by fix vector. Or it can be a compute defined not
|
|
in your input script, but by <a class="reference internal" href="thermo_style.html"><span class="doc">thermodynamic output</span></a>
|
|
or other fixes such as <a class="reference internal" href="fix_nh.html"><span class="doc">fix nvt</span></a> or <a class="reference internal" href="fix_temp_rescale.html"><span class="doc">fix temp/rescale</span></a>. See the doc pages for these commands which give
|
|
the IDs of these computes. Users can also write code for their own
|
|
compute styles and <a class="reference internal" href="Modify.html"><span class="doc">add them to LAMMPS</span></a>.</p>
|
|
<p>If a value begins with “f_”, a fix ID must follow which has been
|
|
previously defined in the input script. If no bracketed term is
|
|
appended, the global scalar calculated by the fix is used. If a
|
|
bracketed term is appended, the Ith element of the global vector
|
|
calculated by the fix is used.</p>
|
|
<p>Note that some fixes only produce their values on certain timesteps,
|
|
which must be compatible with <em>Nevery</em>, else an error will result.
|
|
Users can also write code for their own fix styles and <a class="reference internal" href="Modify.html"><span class="doc">add them to
|
|
LAMMPS</span></a>.</p>
|
|
<p>If a value begins with “v_”, a variable name must follow which has
|
|
been previously defined in the input script. An equal-style or
|
|
vector-style variable can be referenced; the latter requires a
|
|
bracketed term to specify the Ith element of the vector calculated by
|
|
the variable. See the <a class="reference internal" href="variable.html"><span class="doc">variable</span></a> command for details.
|
|
Note that variables of style <em>equal</em> and <em>vector</em> define a formula
|
|
which can reference individual atom properties or thermodynamic
|
|
keywords, or they can invoke other computes, fixes, or variables when
|
|
they are evaluated, so this is a very general means of specifying
|
|
quantities to be stored by fix vector.</p>
|
|
</section>
|
|
<hr class="docutils" />
|
|
<section id="restart-fix-modify-output-run-start-stop-minimize-info">
|
|
<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Link to this heading"></a></h2>
|
|
<p>No information about this fix is written to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>. None of the <a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a> options are
|
|
relevant to this fix.</p>
|
|
<p>This fix produces a global vector or global array which can be
|
|
accessed by various <a class="reference internal" href="Howto_output.html"><span class="doc">output commands</span></a>. The values
|
|
can only be accessed on timesteps that are multiples of <em>Nevery</em>.</p>
|
|
<p>A vector is produced if only a single input value is specified.
|
|
An array is produced if multiple input values are specified.
|
|
The length of the vector or the number of rows in the array grows
|
|
by 1 every <em>Nevery</em> timesteps.</p>
|
|
<p>If the fix produces a vector, then the entire vector will be either
|
|
“intensive” or “extensive”, depending on whether the values stored in
|
|
the vector are “intensive” or “extensive”. If the fix produces an
|
|
array, then all elements in the array must be the same, either
|
|
“intensive” or “extensive”. If a compute or fix provides the value
|
|
stored, then the compute or fix determines whether the value is
|
|
intensive or extensive; see the page for that compute or fix for further
|
|
info. Values produced by a variable are treated as intensive.</p>
|
|
<p>This fix can allocate storage for stored values accumulated over
|
|
multiple runs, using the <em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><span class="doc">run</span></a> command. See the <a class="reference internal" href="run.html"><span class="doc">run</span></a> command for details of how to
|
|
do this. If using the <a class="reference internal" href="run.html"><span class="doc">run pre no</span></a> command option, this is
|
|
required to allow the fix to allocate sufficient storage for stored
|
|
values.</p>
|
|
<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><span class="doc">energy minimization</span></a>.</p>
|
|
</section>
|
|
<section id="restrictions">
|
|
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Link to this heading"></a></h2>
|
|
<blockquote>
|
|
<div><p>none</p>
|
|
</div></blockquote>
|
|
</section>
|
|
<section id="related-commands">
|
|
<h2>Related commands<a class="headerlink" href="#related-commands" title="Link to this heading"></a></h2>
|
|
<p><a class="reference internal" href="compute.html"><span class="doc">compute</span></a>, <a class="reference internal" href="variable.html"><span class="doc">variable</span></a></p>
|
|
</section>
|
|
<section id="defaults">
|
|
<h2>Defaults<a class="headerlink" href="#defaults" title="Link to this heading"></a></h2>
|
|
<p>The default value of <em>nmax</em> is deduced from the number of steps
|
|
in a run (or multiple runs when using the <em>start</em> and <em>stop</em>
|
|
keywords of the <a class="reference internal" href="run.html"><span class="doc">run command</span></a>) divided by the choice
|
|
of <em>Nevery</em> plus 1.</p>
|
|
</section>
|
|
</section>
|
|
|
|
|
|
</div>
|
|
</div>
|
|
<footer><div class="rst-footer-buttons" role="navigation" aria-label="Footer">
|
|
<a href="fix_tune_kspace.html" class="btn btn-neutral float-left" title="fix tune/kspace command" accesskey="p" rel="prev"><span class="fa fa-arrow-circle-left" aria-hidden="true"></span> Previous</a>
|
|
<a href="fix_viscosity.html" class="btn btn-neutral float-right" title="fix viscosity command" accesskey="n" rel="next">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
|
|
</div>
|
|
|
|
<hr/>
|
|
|
|
<div role="contentinfo">
|
|
<p>© Copyright 2003-2025 Sandia Corporation.</p>
|
|
</div>
|
|
|
|
Built with <a href="https://www.sphinx-doc.org/">Sphinx</a> using a
|
|
<a href="https://github.com/readthedocs/sphinx_rtd_theme">theme</a>
|
|
provided by <a href="https://readthedocs.org">Read the Docs</a>.
|
|
|
|
|
|
</footer>
|
|
</div>
|
|
</div>
|
|
</section>
|
|
</div>
|
|
<script>
|
|
jQuery(function () {
|
|
SphinxRtdTheme.Navigation.enable(false);
|
|
});
|
|
</script>
|
|
|
|
</body>
|
|
</html> |