1078 lines
82 KiB
HTML
1078 lines
82 KiB
HTML
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<title>fix adapt command — LAMMPS documentation</title>
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<link rel="next" title="fix adapt/fep command" href="fix_adapt_fep.html" />
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<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
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<li class="toctree-l1"><a class="reference internal" href="Intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Install.html">2. Install LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Build.html">3. Build LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Run_head.html">4. Run LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Packages.html">6. Optional packages</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Speed.html">7. Accelerate performance</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Errors.html">11. Errors</a></li>
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<p class="caption" role="heading"><span class="caption-text">Programmer Guide</span></p>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="Library.html">1. LAMMPS Library Interfaces</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Python_head.html">2. Use Python with LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Modify.html">3. Modifying & extending LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Developer.html">4. Information for Developers</a></li>
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</ul>
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<p class="caption" role="heading"><span class="caption-text">Command Reference</span></p>
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<ul class="current">
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<li class="toctree-l1"><a class="reference internal" href="commands_list.html">Commands</a></li>
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<li class="toctree-l1 current"><a class="reference internal" href="fixes.html">Fix Styles</a><ul class="current">
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<li class="toctree-l2"><a class="reference internal" href="fix_accelerate_cos.html">fix accelerate/cos command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_acks2_reaxff.html">fix acks2/reaxff command</a></li>
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<li class="toctree-l2 current"><a class="current reference internal" href="#">fix adapt command</a><ul>
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<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
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<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>
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<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
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</ul>
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</li>
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<li class="toctree-l2"><a class="reference internal" href="fix_adapt_fep.html">fix adapt/fep command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_add_heat.html">fix add/heat command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_addforce.html">fix addforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_addtorque.html">fix addtorque command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_alchemy.html">fix alchemy command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_amoeba_bitorsion.html">fix amoeba/bitorsion command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_amoeba_pitorsion.html">fix amoeba/pitorsion command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_append_atoms.html">fix append/atoms command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_atc.html">fix atc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_atom_swap.html">fix atom/swap command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_atom.html">fix ave/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_chunk.html">fix ave/chunk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_correlate.html">fix ave/correlate command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_correlate_long.html">fix ave/correlate/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_grid.html">fix ave/grid command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_histo.html">fix ave/histo command</a></li>
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<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>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_spatial.html">fix ave/spatial command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_spatial_sphere.html">fix ave/spatial/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_time.html">fix ave/time command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_aveforce.html">fix aveforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_balance.html">fix balance command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_bocs.html">fix bocs command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_bond_break.html">fix bond/break command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_bond_create.html">fix bond/create command</a></li>
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<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>
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<li class="toctree-l2"><a class="reference internal" href="fix_bond_react.html">fix bond/react command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_bond_swap.html">fix bond/swap command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_box_relax.html">fix box/relax command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_brownian.html">fix brownian command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_brownian.html#fix-brownian-sphere-command">fix brownian/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_brownian.html#fix-brownian-asphere-command">fix brownian/asphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_charge_regulation.html">fix charge/regulation command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_cmap.html">fix cmap command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_colvars.html">fix colvars command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_controller.html">fix controller command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_damping_cundall.html">fix damping/cundall command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_deform.html">fix deform command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_deform_pressure.html">fix deform/pressure command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_deposit.html">fix deposit command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_dpd_energy.html">fix dpd/energy command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_dpd_source.html">fix edpd/source command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_dpd_source.html#fix-tdpd-source-command">fix tdpd/source command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_drag.html">fix drag command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_drude.html">fix drude command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_drude_transform.html">fix drude/transform/direct command</a></li>
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<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>
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<li class="toctree-l2"><a class="reference internal" href="fix_dt_reset.html">fix dt/reset command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_efield.html">fix efield command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_efield.html#fix-efield-tip4p-command">fix efield/tip4p command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ehex.html">fix ehex command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_electrode.html">fix electrode/conp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_electrode.html#fix-electrode-conq-command">fix electrode/conq command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_electrode.html#fix-electrode-thermo-command">fix electrode/thermo command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_electron_stopping.html">fix electron/stopping command</a></li>
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<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>
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<li class="toctree-l2"><a class="reference internal" href="fix_enforce2d.html">fix enforce2d command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_eos_cv.html">fix eos/cv command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_eos_table.html">fix eos/table command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_eos_table_rx.html">fix eos/table/rx command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_evaporate.html">fix evaporate command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_external.html">fix external command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ffl.html">fix ffl command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_filter_corotate.html">fix filter/corotate command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_flow_gauss.html">fix flow/gauss command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_freeze.html">fix freeze command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_gcmc.html">fix gcmc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_gld.html">fix gld command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_gle.html">fix gle command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_gravity.html">fix gravity command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_grem.html">fix grem command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_halt.html">fix halt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_heat.html">fix heat command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_heat_flow.html">fix heat/flow command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_hyper_global.html">fix hyper/global command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_hyper_local.html">fix hyper/local command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_imd.html">fix imd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_indent.html">fix indent command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ipi.html">fix ipi command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_langevin.html">fix langevin command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_langevin_drude.html">fix langevin/drude command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_langevin_eff.html">fix langevin/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_langevin_spin.html">fix langevin/spin command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lb_fluid.html">fix lb/fluid command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lb_momentum.html">fix lb/momentum command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lb_viscous.html">fix lb/viscous command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lineforce.html">fix lineforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_manifoldforce.html">fix manifoldforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_mdi_qm.html">fix mdi/qm command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_mdi_qmmm.html">fix mdi/qmmm command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_meso_move.html">fix meso/move command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_mol_swap.html">fix mol/swap command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_momentum.html">fix momentum command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_momentum.html#fix-momentum-chunk-command">fix momentum/chunk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_move.html">fix move command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_msst.html">fix msst command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_mvv_dpd.html">fix mvv/dpd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_mvv_dpd.html#fix-mvv-edpd-command">fix mvv/edpd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_mvv_dpd.html#fix-mvv-tdpd-command">fix mvv/tdpd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_neb.html">fix neb command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_neb_spin.html">fix neb/spin command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html">fix nvt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-command">fix npt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nph-command">fix nph command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh_eff.html">fix nvt/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh_eff.html#fix-npt-eff-command">fix npt/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh_eff.html#fix-nph-eff-command">fix nph/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh_uef.html">fix nvt/uef command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh_uef.html#fix-npt-uef-command">fix npt/uef command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nonaffine_displacement.html">fix nonaffine/displacement command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nph_asphere.html">fix nph/asphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nph_body.html">fix nph/body command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nph_sphere.html">fix nph/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nphug.html">fix nphug command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_npt_asphere.html">fix npt/asphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_npt_body.html">fix npt/body command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_npt_cauchy.html">fix npt/cauchy command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_npt_sphere.html">fix npt/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_numdiff.html">fix numdiff command</a></li>
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<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>
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|
<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>
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|
<li class="toctree-l2"><a class="reference internal" href="fix_orient.html#fix-orient-bcc-command">fix orient/bcc command</a></li>
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|
<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>
|
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<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>
|
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<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>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_ttm.html#fix-ttm-grid-command">fix ttm/grid command</a></li>
|
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<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_viscous_sphere.html">fix viscous/sphere command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_wall.html">fix wall/lj93 command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-lj126-command">fix wall/lj126 command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-lj1043-command">fix wall/lj1043 command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-colloid-command">fix wall/colloid command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-harmonic-command">fix wall/harmonic command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-lepton-command">fix wall/lepton command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-morse-command">fix wall/morse command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-table-command">fix wall/table command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_body_polygon.html">fix wall/body/polygon command</a></li>
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<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>
|
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<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>
|
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<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>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_gran_region.html">fix wall/gran/region command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_piston.html">fix wall/piston command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_reflect.html">fix wall/reflect command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_reflect_stochastic.html">fix wall/reflect/stochastic command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_region.html">fix wall/region command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_srd.html">fix wall/srd command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_widom.html">fix widom command</a></li>
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</ul>
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</li>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Compute Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="impropers.html">Improper Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dumps.html">Dump Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="fix_modify_atc_commands.html">fix_modify AtC commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Bibliography.html">Bibliography</a></li>
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</ul>
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<li class="breadcrumb-item active">fix adapt command</li>
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<a href="fix_adapt_fep.html" class="btn btn-neutral float-right" title="fix adapt/fep command" accesskey="n">Next <span class="fa fa-arrow-circle-right" aria-hidden="true"></span></a>
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</div>
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<hr/>
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</div>
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<div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
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<div itemprop="articleBody">
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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
|
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<section id="fix-adapt-command">
|
|
<span id="index-0"></span><h1>fix adapt command<a class="headerlink" href="#fix-adapt-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">adapt</span><span class="w"> </span><span class="n">N</span><span class="w"> </span><span class="n">attribute</span><span class="w"> </span><span class="n">args</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">value</span><span class="w"> </span><span class="n">...</span>
|
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</pre></div>
|
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</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>adapt = style name of this fix command</p></li>
|
|
<li><p>N = adapt simulation settings every this many timesteps</p></li>
|
|
<li><p>one or more attribute/arg pairs may be appended</p></li>
|
|
<li><p>attribute = <em>pair</em> or <em>bond</em> or <em>angle</em> or <em>kspace</em> or <em>atom</em></p>
|
|
<pre class="literal-block"><em>pair</em> args = pstyle pparam I J v_name
|
|
pstyle = pair style name (e.g., lj/cut)
|
|
pparam = parameter to adapt over time
|
|
I,J = type pair(s) to set parameter for (integer or type label)
|
|
v_name = variable with name that calculates value of pparam
|
|
<em>bond</em> args = bstyle bparam I v_name
|
|
bstyle = bond style name (e.g., harmonic)
|
|
bparam = parameter to adapt over time
|
|
I = type bond to set parameter for (integer or type label)
|
|
v_name = variable with name that calculates value of bparam
|
|
<em>angle</em> args = astyle aparam I v_name
|
|
astyle = angle style name (e.g., harmonic)
|
|
aparam = parameter to adapt over time
|
|
I = type angle to set parameter for (integer or type label)
|
|
v_name = variable with name that calculates value of aparam
|
|
<em>kspace</em> arg = v_name
|
|
v_name = variable with name that calculates scale factor on <span class="math notranslate nohighlight">\(k\)</span>-space terms
|
|
<em>atom</em> args = atomparam v_name
|
|
atomparam = <em>charge</em> or <em>diameter</em> or <em>diameter/disc</em> = parameter to adapt over time
|
|
v_name = variable with name that calculates value of atomparam</pre>
|
|
</li>
|
|
<li><p>zero or more keyword/value pairs may be appended</p></li>
|
|
<li><p>keyword = <em>scale</em> or <em>reset</em> or <em>mass</em></p>
|
|
<pre class="literal-block"><em>scale</em> value = <em>no</em> or <em>yes</em>
|
|
<em>no</em> = the variable value is the new setting
|
|
<em>yes</em> = the variable value multiplies the original setting
|
|
<em>reset</em> value = <em>no</em> or <em>yes</em>
|
|
<em>no</em> = values will remain altered at the end of a run
|
|
<em>yes</em> = reset altered values to their original values at the end of a run
|
|
<em>mass</em> value = <em>no</em> or <em>yes</em>
|
|
<em>no</em> = mass is not altered by changes in diameter
|
|
<em>yes</em> = mass is altered by changes in diameter</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">adapt</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">pair</span><span class="w"> </span><span class="n">soft</span><span class="w"> </span><span class="n">a</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">v_prefactor</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">adapt</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">pair</span><span class="w"> </span><span class="n">soft</span><span class="w"> </span><span class="n">a</span><span class="w"> </span><span class="m">2</span><span class="o">*</span><span class="w"> </span><span class="m">3</span><span class="w"> </span><span class="n">v_prefactor</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">adapt</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">pair</span><span class="w"> </span><span class="n">lj</span><span class="o">/</span><span class="n">cut</span><span class="w"> </span><span class="n">epsilon</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="n">v_scale1</span><span class="w"> </span><span class="n">pair</span><span class="w"> </span><span class="n">coul</span><span class="o">/</span><span class="n">cut</span><span class="w"> </span><span class="n">scale</span><span class="w"> </span><span class="m">3</span><span class="w"> </span><span class="m">3</span><span class="w"> </span><span class="n">v_scale2</span><span class="w"> </span><span class="n">scale</span><span class="w"> </span><span class="n">yes</span><span class="w"> </span><span class="n">reset</span><span class="w"> </span><span class="n">yes</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">adapt</span><span class="w"> </span><span class="m">10</span><span class="w"> </span><span class="n">atom</span><span class="w"> </span><span class="n">diameter</span><span class="w"> </span><span class="n">v_size</span>
|
|
|
|
<span class="k">variable </span><span class="nv nv-Identifier">ramp_up</span><span class="w"> </span><span class="n">equal</span><span class="w"> </span><span class="s">"ramp(0.01,0.5)"</span>
|
|
<span class="k">fix </span><span class="nv nv-Identifier">stretch</span><span class="w"> </span><span class="nv nv-Identifier">all</span><span class="w"> </span><span class="n">adapt</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">bond</span><span class="w"> </span><span class="n">harmonic</span><span class="w"> </span><span class="n">r0</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">v_ramp_up</span>
|
|
|
|
<span class="k">labelmap</span><span class="w"> </span><span class="n">atom</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">c1</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">adapt</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">pair</span><span class="w"> </span><span class="n">soft</span><span class="w"> </span><span class="n">a</span><span class="w"> </span><span class="n">c1</span><span class="w"> </span><span class="n">c1</span><span class="w"> </span><span class="n">v_prefactor</span>
|
|
</pre></div>
|
|
</div>
|
|
</section>
|
|
<section id="description">
|
|
<h2>Description<a class="headerlink" href="#description" title="Link to this heading"></a></h2>
|
|
<p>Change or adapt one or more specific simulation attributes or settings over
|
|
time as a simulation runs. Pair potential and <span class="math notranslate nohighlight">\(k\)</span>-space and atom
|
|
attributes which can be varied by this fix are discussed below. Many other
|
|
fixes can also be used to time-vary simulation parameters (e.g., the
|
|
<a class="reference internal" href="fix_deform.html"><span class="doc">fix deform</span></a> command will change the simulation box
|
|
size/shape and the <a class="reference internal" href="fix_move.html"><span class="doc">fix move</span></a> command will change atom
|
|
positions and velocities in a prescribed manner). Also note that many commands
|
|
allow variables as arguments for specific parameters, if described in that
|
|
manner on their doc pages. An equal-style variable can calculate a
|
|
time-dependent quantity, so this is another way to vary a simulation parameter
|
|
over time.</p>
|
|
<p>If <span class="math notranslate nohighlight">\(N\)</span> is specified as 0, the specified attributes are only changed
|
|
once, before the simulation begins. This is all that is needed if the
|
|
associated variables are not time-dependent. If <span class="math notranslate nohighlight">\(N > 0\)</span>, then changes
|
|
are made every <span class="math notranslate nohighlight">\(N\)</span> steps during the simulation, presumably with a
|
|
variable that is time-dependent.</p>
|
|
<p>Depending on the value of the <em>reset</em> keyword, attributes changed by
|
|
this fix will or will not be reset back to their original values at
|
|
the end of a simulation. Even if <em>reset</em> is specified as <em>yes</em>, a
|
|
restart file written during a simulation will contain the modified
|
|
settings.</p>
|
|
<p>If the <em>scale</em> keyword is set to <em>no</em>, which is the default, then
|
|
the value of the altered parameter will be whatever the variable
|
|
generates. If the <em>scale</em> keyword is set to <em>yes</em>, then the value
|
|
of the altered parameter will be the initial value of that parameter
|
|
multiplied by whatever the variable generates (i.e., the variable is
|
|
now a “scale factor” applied in (presumably) a time-varying fashion to
|
|
the parameter).</p>
|
|
<p>Note that whether scale is <em>no</em> or <em>yes</em>, internally, the parameters
|
|
themselves are actually altered by this fix. Make sure you use the
|
|
<em>reset yes</em> option if you want the parameters to be restored to their
|
|
initial values after the run.</p>
|
|
<hr class="docutils" />
|
|
<p>The <em>pair</em> keyword enables various parameters of potentials defined by
|
|
the <a class="reference internal" href="pair_style.html"><span class="doc">pair_style</span></a> command to be changed, if the pair
|
|
style supports it. Note that the <a class="reference internal" href="pair_style.html"><span class="doc">pair_style</span></a> and
|
|
<a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> commands must be used in the usual manner
|
|
to specify these parameters initially; the fix adapt command simply
|
|
overrides the parameters.</p>
|
|
<div class="admonition note">
|
|
<p class="admonition-title">Note</p>
|
|
<p>Pair_coeff settings must be made <strong>explicitly</strong> in order for fix
|
|
adapt to be able to change them. Settings inferred from mixing
|
|
are not suitable. If necessary all mixed settings can be output
|
|
to a file using the <a class="reference internal" href="write_coeff.html"><span class="doc">write_coeff command</span></a> and
|
|
then the desired mixed pair_coeff settings copied from that file.</p>
|
|
</div>
|
|
<p>The <em>pstyle</em> argument is the name of the pair style. If
|
|
<a class="reference internal" href="pair_hybrid.html"><span class="doc">pair_style hybrid or hybrid/overlay</span></a> is used,
|
|
<em>pstyle</em> should be a sub-style name. If there are multiple
|
|
sub-styles using the same pair style, then <em>pstyle</em> should be specified
|
|
as “style:N”, where <em>N</em> is which instance of the pair style you wish to
|
|
adapt (e.g., the first or second). For example, <em>pstyle</em> could be
|
|
specified as “soft” or “lubricate” or “lj/cut:1” or “lj/cut:2”. The
|
|
<em>pparam</em> argument is the name of the parameter to change. This is the
|
|
current list of pair styles and parameters that can be varied by this
|
|
fix. See the doc pages for individual pair styles and their energy
|
|
formulas for the meaning of these parameters:</p>
|
|
<table class="docutils align-default">
|
|
<tbody>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_born.html"><span class="doc">born</span></a></p></td>
|
|
<td><p>a,b,c</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_born.html"><span class="doc">born/coul/long, born/coul/msm</span></a></p></td>
|
|
<td><p>coulombic_cutoff</p></td>
|
|
<td><p>type global</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_born_gauss.html"><span class="doc">born/gauss</span></a></p></td>
|
|
<td><p>biga0,biga1,r0</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_buck.html"><span class="doc">buck, buck/coul/cut</span></a></p></td>
|
|
<td><p>a,c</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_buck.html"><span class="doc">buck/coul/long, buck/coul/msm</span></a></p></td>
|
|
<td><p>a,c,coulombic_cutoff</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_mdf.html"><span class="doc">buck/mdf</span></a></p></td>
|
|
<td><p>a,c</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_coul.html"><span class="doc">coul/cut, coul/cut/global</span></a></p></td>
|
|
<td><p>scale</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_fep_soft.html"><span class="doc">coul/cut/soft</span></a></p></td>
|
|
<td><p>lambda</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_coul.html"><span class="doc">coul/debye</span></a></p></td>
|
|
<td><p>scale</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_coul.html"><span class="doc">coul/dsf</span></a></p></td>
|
|
<td><p>coulombic_cutoff</p></td>
|
|
<td><p>type global</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_coul.html"><span class="doc">coul/long, coul/msm</span></a></p></td>
|
|
<td><p>coulombic_cutoff, scale</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_fep_soft.html"><span class="doc">coul/long/soft</span></a></p></td>
|
|
<td><p>scale, lambda, coulombic_cutoff</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_coul_slater.html"><span class="doc">coul/slater/long</span></a></p></td>
|
|
<td><p>scale</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_coul.html"><span class="doc">coul/streitz</span></a></p></td>
|
|
<td><p>scale</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_eam.html"><span class="doc">eam, eam/alloy, eam/fs</span></a></p></td>
|
|
<td><p>scale</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_gauss.html"><span class="doc">gauss</span></a></p></td>
|
|
<td><p>a</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_harmonic_cut.html"><span class="doc">harmonic/cut</span></a></p></td>
|
|
<td><p>k, cutoff</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_kim.html"><span class="doc">kim</span></a></p></td>
|
|
<td><p>scale</p></td>
|
|
<td><p>type global</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_mdf.html"><span class="doc">lennard/mdf</span></a></p></td>
|
|
<td><p>A,B</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_class2.html"><span class="doc">lj/class2</span></a></p></td>
|
|
<td><p>epsilon,sigma</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_class2.html"><span class="doc">lj/class2/coul/cut, lj/class2/coul/long</span></a></p></td>
|
|
<td><p>epsilon,sigma,coulombic_cutoff</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut</span></a></p></td>
|
|
<td><p>epsilon,sigma</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_lj_cut_coul.html"><span class="doc">lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm</span></a></p></td>
|
|
<td><p>epsilon,sigma,coulombic_cutoff</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_fep_soft.html"><span class="doc">lj/cut/coul/cut/soft, lj/cut/coul/long/soft</span></a></p></td>
|
|
<td><p>epsilon,sigma,lambda,coulombic_cutoff</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_lj_cut_coul.html"><span class="doc">lj/cut/coul/dsf</span></a></p></td>
|
|
<td><p>cutoff</p></td>
|
|
<td><p>type global</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_lj_cut_tip4p.html"><span class="doc">lj/cut/tip4p/cut</span></a></p></td>
|
|
<td><p>epsilon,sigma,coulombic_cutoff</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_fep_soft.html"><span class="doc">lj/cut/soft</span></a></p></td>
|
|
<td><p>epsilon,sigma,lambda</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_lj_expand.html"><span class="doc">lj/expand</span></a></p></td>
|
|
<td><p>epsilon,sigma,delta</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_mdf.html"><span class="doc">lj/mdf</span></a></p></td>
|
|
<td><p>epsilon,sigma</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_dipole.html"><span class="doc">lj/sf/dipole/sf</span></a></p></td>
|
|
<td><p>epsilon,sigma,scale</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_lubricate.html"><span class="doc">lubricate</span></a></p></td>
|
|
<td><p>mu</p></td>
|
|
<td><p>global</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_meam.html"><span class="doc">meam</span></a></p></td>
|
|
<td><p>scale</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_mie.html"><span class="doc">mie/cut</span></a></p></td>
|
|
<td><p>epsilon,sigma,gamma_repulsive,gamma_attractive</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_morse.html"><span class="doc">morse, morse/smooth/linear</span></a></p></td>
|
|
<td><p>D0,R0,alpha</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_morse.html"><span class="doc">morse/soft</span></a></p></td>
|
|
<td><p>D0,R0,alpha,lambda</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_nm.html"><span class="doc">nm/cut</span></a></p></td>
|
|
<td><p>E0,R0,m,n</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_nm.html"><span class="doc">nm/cut/coul/cut, nm/cut/coul/long</span></a></p></td>
|
|
<td><p>E0,R0,m,n,coulombic_cutoff</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_pace.html"><span class="doc">pace, pace/extrapolation</span></a></p></td>
|
|
<td><p>scale</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_quip.html"><span class="doc">quip</span></a></p></td>
|
|
<td><p>scale</p></td>
|
|
<td><p>type global</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_snap.html"><span class="doc">snap</span></a></p></td>
|
|
<td><p>scale</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_spin_dmi.html"><span class="doc">spin/dmi</span></a></p></td>
|
|
<td><p>coulombic_cutoff</p></td>
|
|
<td><p>type global</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_spin_exchange.html"><span class="doc">spin/exchange</span></a></p></td>
|
|
<td><p>coulombic_cutoff</p></td>
|
|
<td><p>type global</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_spin_magelec.html"><span class="doc">spin/magelec</span></a></p></td>
|
|
<td><p>coulombic_cutoff</p></td>
|
|
<td><p>type global</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_spin_neel.html"><span class="doc">spin/neel</span></a></p></td>
|
|
<td><p>coulombic_cutoff</p></td>
|
|
<td><p>type global</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_soft.html"><span class="doc">soft</span></a></p></td>
|
|
<td><p>a</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_table.html"><span class="doc">table</span></a></p></td>
|
|
<td><p>table_cutoff</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="pair_ufm.html"><span class="doc">ufm</span></a></p></td>
|
|
<td><p>epsilon,sigma,scale</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="pair_wf_cut.html"><span class="doc">wf/cut</span></a></p></td>
|
|
<td><p>epsilon,sigma,nu,mu</p></td>
|
|
<td><p>type pairs</p></td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
<div class="admonition note">
|
|
<p class="admonition-title">Note</p>
|
|
<p>It is easy to add new pairwise potentials and their parameters
|
|
to this list. All it typically takes is adding an extract() method to
|
|
the pair_*.cpp file associated with the potential.</p>
|
|
</div>
|
|
<p>Some parameters are global settings for the pair style (e.g., the
|
|
viscosity setting “mu” for <a class="reference internal" href="pair_lubricate.html"><span class="doc">pair_style lubricate</span></a>).
|
|
Other parameters apply to atom type pairs within the pair style (e.g., the
|
|
prefactor <span class="math notranslate nohighlight">\(a\)</span> for <a class="reference internal" href="pair_soft.html"><span class="doc">pair_style soft</span></a>).</p>
|
|
<p>Note that for many of the potentials, the parameter that can be varied
|
|
is effectively a prefactor on the entire energy expression for the
|
|
potential (e.g., the lj/cut epsilon). The parameters listed as “scale”
|
|
are exactly that, since the energy expression for the
|
|
<a class="reference internal" href="pair_coul.html"><span class="doc">coul/cut</span></a> potential (for example) has no labeled
|
|
prefactor in its formula. To apply an effective prefactor to some
|
|
potentials, multiple parameters need to be altered. For example, the
|
|
<a class="reference internal" href="pair_buck.html"><span class="doc">Buckingham potential</span></a> needs both the <span class="math notranslate nohighlight">\(A\)</span> and
|
|
<span class="math notranslate nohighlight">\(C\)</span> terms altered together. To scale the Buckingham potential, you
|
|
should thus list the pair style twice, once for <span class="math notranslate nohighlight">\(A\)</span> and once for
|
|
<span class="math notranslate nohighlight">\(C\)</span>.</p>
|
|
<p>If a type pair parameter is specified, the <span class="math notranslate nohighlight">\(I\)</span> and <span class="math notranslate nohighlight">\(J\)</span> settings
|
|
should be specified to indicate which type pairs to apply it to. If a global
|
|
parameter is specified, the <span class="math notranslate nohighlight">\(I\)</span> and <span class="math notranslate nohighlight">\(J\)</span> settings still need to be
|
|
specified, but are ignored.</p>
|
|
<p>Similar to the <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff command</span></a>, <span class="math notranslate nohighlight">\(I\)</span> and
|
|
<span class="math notranslate nohighlight">\(J\)</span> can be specified in one of several ways. Explicit numeric values
|
|
can be used for each, as in the first example above. Or, one or both of
|
|
the types in the I,J pair can be a <a class="reference internal" href="Howto_type_labels.html"><span class="doc">type label</span></a>.
|
|
LAMMPS sets the coefficients for the symmetric <span class="math notranslate nohighlight">\(J,I\)</span> interaction to
|
|
the same values.</p>
|
|
<p>A wild-card asterisk can be used in place of or in conjunction with
|
|
the <span class="math notranslate nohighlight">\(I,J\)</span> arguments to set the coefficients for multiple pairs of atom
|
|
types. This takes the form “*” or “*n” or “m*” or “m*n”. If <span class="math notranslate nohighlight">\(N\)</span>
|
|
is the number of atom types, then an asterisk with no numeric values
|
|
means all types from 1 to <span class="math notranslate nohighlight">\(N\)</span>. A leading asterisk means all types from
|
|
1 to n (inclusive). A trailing asterisk means all types from m to <span class="math notranslate nohighlight">\(N\)</span>
|
|
(inclusive). A middle asterisk means all types from m to n
|
|
(inclusive). For the asterisk syntax, note that only type pairs with
|
|
<span class="math notranslate nohighlight">\(I \le J\)</span> are considered; if asterisks imply type pairs where
|
|
<span class="math notranslate nohighlight">\(J < I\)</span>, they are ignored.</p>
|
|
<p>IMPORTANT NOTE: If <a class="reference internal" href="pair_hybrid.html"><span class="doc">pair_style hybrid or hybrid/overlay</span></a> is being used, then the <em>pstyle</em> will be a sub-style
|
|
name. You must specify <span class="math notranslate nohighlight">\(I,J\)</span> arguments that correspond to type pair
|
|
values defined (via the <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> command) for
|
|
that sub-style.</p>
|
|
<p>The <em>v_name</em> argument for keyword <em>pair</em> is the name of an
|
|
<a class="reference internal" href="variable.html"><span class="doc">equal-style variable</span></a> which will be evaluated each time
|
|
this fix is invoked to set the parameter to a new value. It should be
|
|
specified as v_name, where name is the variable name. Equal-style
|
|
variables can specify formulas with various mathematical functions, and
|
|
include <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a> command keywords for the
|
|
simulation box parameters and timestep and elapsed time. Thus it is
|
|
easy to specify parameters that change as a function of time or span
|
|
consecutive runs in a continuous fashion. For the latter, see 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 and the
|
|
<em>elaplong</em> keyword of <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style custom</span></a> for
|
|
details.</p>
|
|
<p>For example, these commands would change the prefactor coefficient of
|
|
the <a class="reference internal" href="pair_soft.html"><span class="doc">pair_style soft</span></a> potential from 10.0 to 30.0 in a
|
|
linear fashion over the course of a simulation:</p>
|
|
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">variable </span><span class="nv nv-Identifier">prefactor</span><span class="w"> </span><span class="n">equal</span><span class="w"> </span><span class="n">ramp</span><span class="nv">(10,30)</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">adapt</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">pair</span><span class="w"> </span><span class="n">soft</span><span class="w"> </span><span class="n">a</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="n">v_prefactor</span>
|
|
</pre></div>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<p>The <em>bond</em> keyword uses the specified variable to change the value of
|
|
a bond coefficient over time, very similar to how the <em>pair</em> keyword
|
|
operates. The only difference is that now a bond coefficient for a
|
|
given bond type is adapted.</p>
|
|
<p>A wild-card asterisk can be used in place of or in conjunction with the
|
|
bond type argument to set the coefficients for multiple bond types.
|
|
This takes the form “*” or “*n” or “m*” or “m*n”. If <span class="math notranslate nohighlight">\(N\)</span> is
|
|
the number of bond types, then an asterisk with no numeric values means
|
|
all types from 1 to <span class="math notranslate nohighlight">\(N\)</span>. A leading asterisk means all types from
|
|
1 to n (inclusive). A trailing asterisk means all types from m to
|
|
<span class="math notranslate nohighlight">\(N\)</span> (inclusive). A middle asterisk means all types from m to n
|
|
(inclusive).</p>
|
|
<p>If <a class="reference internal" href="bond_hybrid.html"><span class="doc">bond_style hybrid</span></a> is used, <em>bstyle</em> should be a
|
|
sub-style name. The bond styles that currently work with fix adapt are:</p>
|
|
<table class="docutils align-default">
|
|
<tbody>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="bond_class2.html"><span class="doc">class2</span></a></p></td>
|
|
<td><p>k2,k3,k4,r0</p></td>
|
|
<td><p>type bonds</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="bond_fene.html"><span class="doc">fene</span></a></p></td>
|
|
<td><p>k,r0</p></td>
|
|
<td><p>type bonds</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="bond_fene_expand.html"><span class="doc">fene/expand</span></a></p></td>
|
|
<td><p>k,r0,epsilon,sigma,shift</p></td>
|
|
<td><p>type bonds</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="bond_fene.html"><span class="doc">fene/nm</span></a></p></td>
|
|
<td><p>k,r0</p></td>
|
|
<td><p>type bonds</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="bond_gaussian.html"><span class="doc">gaussian</span></a></p></td>
|
|
<td><p>alpha,width,r0</p></td>
|
|
<td><p>type bonds</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="bond_gromos.html"><span class="doc">gromos</span></a></p></td>
|
|
<td><p>k,r0</p></td>
|
|
<td><p>type bonds</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="bond_harmonic.html"><span class="doc">harmonic</span></a></p></td>
|
|
<td><p>k,r0</p></td>
|
|
<td><p>type bonds</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="bond_harmonic_restrain.html"><span class="doc">harmonic/restrain</span></a></p></td>
|
|
<td><p>k</p></td>
|
|
<td><p>type bonds</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="bond_harmonic_shift.html"><span class="doc">harmonic/shift</span></a></p></td>
|
|
<td><p>k,r0,r1</p></td>
|
|
<td><p>type bonds</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="bond_harmonic_shift_cut.html"><span class="doc">harmonic/shift/cut</span></a></p></td>
|
|
<td><p>k,r0,r1</p></td>
|
|
<td><p>type bonds</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="bond_mm3.html"><span class="doc">mm3</span></a></p></td>
|
|
<td><p>k,r0</p></td>
|
|
<td><p>type bonds</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="bond_morse.html"><span class="doc">morse</span></a></p></td>
|
|
<td><p>d0,alpha,r0</p></td>
|
|
<td><p>type bonds</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="bond_nonlinear.html"><span class="doc">nonlinear</span></a></p></td>
|
|
<td><p>lamda,epsilon,r0</p></td>
|
|
<td><p>type bonds</p></td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
<hr class="docutils" />
|
|
<div class="versionadded">
|
|
<p><span class="versionmodified added">Added in version 4May2022.</span></p>
|
|
</div>
|
|
<p>The <em>angle</em> keyword uses the specified variable to change the value of
|
|
an angle coefficient over time, very similar to how the <em>pair</em> keyword
|
|
operates. The only difference is that now an angle coefficient for a
|
|
given angle type is adapted.</p>
|
|
<p>A wild-card asterisk can be used in place of or in conjunction with the
|
|
angle type argument to set the coefficients for multiple angle types.
|
|
This takes the form “*” or “*n” or “m*” or “m*n”. If <span class="math notranslate nohighlight">\(N\)</span> is
|
|
the number of angle types, then an asterisk with no numeric values means
|
|
all types from 1 to <span class="math notranslate nohighlight">\(N\)</span>. A leading asterisk means all types from
|
|
1 to n (inclusive). A trailing asterisk means all types from m to
|
|
<span class="math notranslate nohighlight">\(N\)</span> (inclusive). A middle asterisk means all types from m to n
|
|
(inclusive).</p>
|
|
<p>If <a class="reference internal" href="angle_hybrid.html"><span class="doc">angle_style hybrid</span></a> is used, <em>astyle</em> should be a
|
|
sub-style name. The angle styles that currently work with fix adapt are:</p>
|
|
<table class="docutils align-default">
|
|
<tbody>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="angle_harmonic.html"><span class="doc">harmonic</span></a></p></td>
|
|
<td><p>k,theta0</p></td>
|
|
<td><p>type angles</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="angle_charmm.html"><span class="doc">charmm</span></a></p></td>
|
|
<td><p>k,theta0</p></td>
|
|
<td><p>type angles</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="angle_class2.html"><span class="doc">class2</span></a></p></td>
|
|
<td><p>k2,k3,k4,theta0</p></td>
|
|
<td><p>type angles</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="angle_cosine.html"><span class="doc">cosine</span></a></p></td>
|
|
<td><p>k</p></td>
|
|
<td><p>type angles</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="angle_cosine_delta.html"><span class="doc">cosine/delta</span></a></p></td>
|
|
<td><p>k</p></td>
|
|
<td><p>type angles</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="angle_cosine_periodic.html"><span class="doc">cosine/periodic</span></a></p></td>
|
|
<td><p>k,b,n</p></td>
|
|
<td><p>type angles</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="angle_cosine_squared.html"><span class="doc">cosine/squared</span></a></p></td>
|
|
<td><p>k,theta0</p></td>
|
|
<td><p>type angles</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="angle_cosine_squared_restricted.html"><span class="doc">cosine/squared/restricted</span></a></p></td>
|
|
<td><p>k,theta0</p></td>
|
|
<td><p>type angles</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="angle_dipole.html"><span class="doc">dipole</span></a></p></td>
|
|
<td><p>k,gamma0</p></td>
|
|
<td><p>type angles</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="angle_fourier.html"><span class="doc">fourier</span></a></p></td>
|
|
<td><p>k,c0,c1,c2</p></td>
|
|
<td><p>type angles</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="angle_fourier_simple.html"><span class="doc">fourier/simple</span></a></p></td>
|
|
<td><p>k,c,n</p></td>
|
|
<td><p>type angles</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="angle_gaussian.html"><span class="doc">gaussian</span></a></p></td>
|
|
<td><p>alpha,width,theta0</p></td>
|
|
<td><p>type angles</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="angle_mm3.html"><span class="doc">mm3</span></a></p></td>
|
|
<td><p>k,theta0</p></td>
|
|
<td><p>type angles</p></td>
|
|
</tr>
|
|
<tr class="row-even"><td><p><a class="reference internal" href="angle_quartic.html"><span class="doc">quartic</span></a></p></td>
|
|
<td><p>k2,k3,k4,theta0</p></td>
|
|
<td><p>type angles</p></td>
|
|
</tr>
|
|
<tr class="row-odd"><td><p><a class="reference internal" href="angle_spica.html"><span class="doc">spica</span></a></p></td>
|
|
<td><p>k,theta0</p></td>
|
|
<td><p>type angles</p></td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
<p>Note that internally, theta0 is stored in radians, so the variable
|
|
this fix uses to reset theta0 needs to generate values in radians.</p>
|
|
<hr class="docutils" />
|
|
<p>The <em>kspace</em> keyword used the specified variable as a scale factor on
|
|
the energy, forces, virial calculated by whatever <span class="math notranslate nohighlight">\(k\)</span>-space solver is
|
|
defined by the <a class="reference internal" href="kspace_style.html"><span class="doc">kspace_style</span></a> command. If the
|
|
variable has a value of 1.0, then the solver is unaltered.</p>
|
|
<p>The <em>kspace</em> keyword works this way whether the <em>scale</em> keyword
|
|
is set to <em>no</em> or <em>yes</em>.</p>
|
|
<hr class="docutils" />
|
|
<p>The <em>atom</em> keyword enables various atom properties to be changed. The
|
|
<em>aparam</em> argument is the name of the parameter to change. This is the
|
|
current list of atom parameters that can be varied by this fix:</p>
|
|
<ul class="simple">
|
|
<li><p>charge = charge on particle</p></li>
|
|
<li><p>diameter or diameter/disc = diameter of particle</p></li>
|
|
</ul>
|
|
<p>The <em>v_name</em> argument of the <em>atom</em> keyword is the name of an
|
|
<a class="reference internal" href="variable.html"><span class="doc">equal-style variable</span></a> which will be evaluated each
|
|
time this fix is invoked to set, or scale the parameter to a new
|
|
value. It should be specified as v_name, where name is the variable
|
|
name. See the discussion above describing the formulas associated
|
|
with equal-style variables. The new value is assigned to the
|
|
corresponding attribute for all atoms in the fix group.</p>
|
|
<p>If the atom parameter is <em>diameter</em> and per-atom density and per-atom
|
|
mass are defined for particles (e.g., <a class="reference internal" href="atom_style.html"><span class="doc">atom_style granular</span></a>), then the mass of each particle is, by default, also
|
|
changed when the diameter changes. The mass is set from the particle
|
|
volume for 3d systems (density is assumed to stay constant). For 2d,
|
|
the default is for LAMMPS to model particles with a radius attribute
|
|
as spheres. However, if the atom parameter is <em>diameter/disc</em>, then the
|
|
mass is set from the particle area (the density is assumed to be in
|
|
mass/distance<span class="math notranslate nohighlight">\(^2\)</span> units). The mass of the particle may also be kept
|
|
constant if the <em>mass</em> keyword is set to <em>no</em>. This can be useful to account
|
|
for diameter changes that do not involve mass changes (e.g., thermal
|
|
expansion).</p>
|
|
<p>For example, these commands would shrink the diameter of all granular
|
|
particles in the “center” group from 1.0 to 0.1 in a linear fashion
|
|
over the course of a 1000-step simulation:</p>
|
|
<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">variable </span><span class="nv nv-Identifier">size</span><span class="w"> </span><span class="n">equal</span><span class="w"> </span><span class="n">ramp</span><span class="nv">(1.0,0.1)</span>
|
|
<span class="k">fix </span><span class="nv nv-Identifier">1</span><span class="w"> </span><span class="nv nv-Identifier">center</span><span class="w"> </span><span class="n">adapt</span><span class="w"> </span><span class="m">10</span><span class="w"> </span><span class="n">atom</span><span class="w"> </span><span class="n">diameter</span><span class="w"> </span><span class="n">v_size</span>
|
|
</pre></div>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<p>This fix can be used in long simulations which are restarted one or
|
|
more times to continuously adapt simulation parameters, but it must be
|
|
done carefully. There are two issues to consider. The first is how
|
|
to adapt the parameters in a continuous manner from one simulation to
|
|
the next. The second is how, if desired, to reset the parameters to
|
|
their original values at the end of the last restarted run.</p>
|
|
<p>Note that all the parameters changed by this fix are written into a
|
|
restart file in their current changed state. A new restarted
|
|
simulation does not know the original time=0 values, unless the
|
|
input script explicitly resets the parameters (after the restart file
|
|
is read) to the original values.</p>
|
|
<p>Also note that the time-dependent variable(s) used in the restart
|
|
script should typically be written as a function of time elapsed since
|
|
the original simulation began.</p>
|
|
<p>With this in mind, if the <em>scale</em> keyword is set to <em>no</em> (the default)
|
|
in a restarted simulation, original parameters are not needed. The
|
|
adapted parameters should seamlessly continue their variation relative
|
|
to the preceding simulation.</p>
|
|
<p>If the <em>scale</em> keyword is set to <em>yes</em>, then the input script should
|
|
typically reset the parameters being adapted to their original values,
|
|
so that the scaling formula specified by the variable will operate
|
|
correctly. An exception is if the <em>atom</em> keyword is being used with
|
|
<em>scale yes</em>. In this case, information is added to the restart file
|
|
so that per-atom properties in the new run will automatically be
|
|
scaled relative to their original values. This will only work if the
|
|
fix adapt command specified in the restart script has the same ID as
|
|
the one used in the original script.</p>
|
|
<p>In a restarted run, if the <em>reset</em> keyword is set to <em>yes</em>, and the
|
|
run ends in this script (as opposed to just writing more restart
|
|
files), parameters will be restored to the values they were at the
|
|
beginning of the run command in the restart script, which as
|
|
explained above, may or may not be the original values of the
|
|
parameters. Again, an exception is if the <em>atom</em> keyword is being
|
|
used with <em>reset yes</em> (in all the runs). In that case, the original
|
|
per-atom parameters are stored in the restart file, and will be
|
|
restored when the restarted run finally completes.</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>If the <em>atom</em> keyword is used and the <em>scale</em> or <em>reset</em> keyword is
|
|
set to <em>yes</em>, then this fix writes information to a restart file so
|
|
that in a restarted run scaling can continue in a seamless manner
|
|
and/or the per-atom values can be restored, as explained above.</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="Howto_output.html"><span class="doc">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>
|
|
<p>For <a class="reference internal" href="run_style.html"><span class="doc">rRESPA time integration</span></a>, this fix changes
|
|
parameters on the outermost rRESPA level.</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_ti.html"><span class="doc">compute ti</span></a>, <a class="reference internal" href="fix_adapt_fep.html"><span class="doc">fix adapt/fep</span></a></p>
|
|
</section>
|
|
<section id="default">
|
|
<h2>Default<a class="headerlink" href="#default" title="Link to this heading"></a></h2>
|
|
<p>The option defaults are scale = no, reset = no, mass = yes.</p>
|
|
</section>
|
|
</section>
|
|
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