mirror of https://github.com/lammps/lammps.git
736 lines
48 KiB
HTML
736 lines
48 KiB
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<title>fix adapt command — LAMMPS documentation</title>
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<a href="Manual.html" class="icon icon-home"> LAMMPS
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<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying & extending LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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</ul>
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<p class="caption"><span class="caption-text">Index</span></p>
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
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<li class="toctree-l1 current"><a class="reference internal" href="fixes.html">Fixes</a><ul class="current">
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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="#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_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_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_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_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_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_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_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_deform.html">fix deform command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_deform.html#fix-deform-kk-command">fix deform/kk 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_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_ehex.html">fix ehex 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_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_gravity.html#fix-gravity-omp-command">fix gravity/omp 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_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.html#fix-langevin-kk-command">fix langevin/kk 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_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_pc.html">fix lb/pc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lb_rigid_pc_sphere.html">fix lb/rigid/pc/sphere 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_meso.html">fix meso command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_meso_stationary.html">fix meso/stationary 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_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_neb.html">fix neb 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-nvt-intel-command">fix nvt/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nvt-kk-command">fix nvt/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nvt-omp-command">fix nvt/omp 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-npt-intel-command">fix npt/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-kk-command">fix npt/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-omp-command">fix npt/omp 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.html#fix-nph-kk-command">fix nph/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nph-omp-command">fix nph/omp 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_nph_asphere.html">fix nph/asphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nph_asphere.html#fix-nph-asphere-omp-command">fix nph/asphere/omp command</a></li>
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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_nph_sphere.html#fix-nph-sphere-omp-command">fix nph/sphere/omp 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_nphug.html#fix-nphug-omp-command">fix nphug/omp 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_asphere.html#fix-npt-asphere-omp-command">fix npt/asphere/omp 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_sphere.html">fix npt/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_npt_sphere.html#fix-npt-sphere-omp-command">fix npt/sphere/omp command</a></li>
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<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.html#fix-nve-intel-command">fix nve/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve.html#fix-nve-kk-command">fix nve/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve.html#fix-nve-omp-command">fix nve/omp 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>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_asphere.html#fix-nve-asphere-intel-command">fix nve/asphere/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_asphere_noforce.html">fix nve/asphere/noforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_body.html">fix nve/body command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_eff.html">fix nve/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_limit.html">fix nve/limit command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_line.html">fix nve/line command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_manifold_rattle.html">fix nve/manifold/rattle command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_noforce.html">fix nve/noforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_sphere.html">fix nve/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_sphere.html#fix-nve-sphere-omp-command">fix nve/sphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_tri.html">fix nve/tri command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_asphere.html">fix nvt/asphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_asphere.html#fix-nvt-asphere-omp-command">fix nvt/asphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_body.html">fix nvt/body command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_manifold_rattle.html">fix nvt/manifold/rattle command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod.html">fix nvt/sllod command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod.html#fix-nvt-sllod-intel-command">fix nvt/sllod/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod.html#fix-nvt-sllod-omp-command">fix nvt/sllod/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod_eff.html">fix nvt/sllod/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sphere.html">fix nvt/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sphere.html#fix-nvt-sphere-omp-command">fix nvt/sphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_oneway.html">fix oneway command</a></li>
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<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_phonon.html">fix phonon command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_pimd.html">fix pimd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_planeforce.html">fix planeforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_poems.html">fix poems</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_pour.html">fix pour command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_press_berendsen.html">fix press/berendsen command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_print.html">fix print command</a></li>
|
|
<li class="toctree-l2"><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_qbmsst.html">fix qbmsst command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html">fix qeq/point command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-shielded-command">fix qeq/shielded command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-slater-command">fix qeq/slater command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-dynamic-command">fix qeq/dynamic command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-fire-command">fix qeq/fire command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html">fix qeq/comb command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html#fix-reax-c-bonds-command">fix reax/c/bonds command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_reaxc_species.html">fix reax/c/species command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_recenter.html">fix recenter command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_restrain.html">fix restrain command</a></li>
|
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<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>
|
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<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>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nvt-small-command">fix rigid/nvt/small command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-npt-small-command">fix rigid/npt/small command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nph-small-command">fix rigid/nph/small command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_rx.html">fix rx command</a></li>
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|
<li class="toctree-l2"><a class="reference internal" href="fix_saed_vtk.html">fix saed/vtk command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_setforce.html">fix setforce command</a></li>
|
|
<li class="toctree-l2"><a class="reference internal" href="fix_setforce.html#fix-setforce-kk-command">fix setforce/kk command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_shake.html">fix shake command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_shake.html#fix-rattle-command">fix rattle command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_shardlow.html">fix shardlow command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_smd.html">fix smd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd_adjust_dt.html">fix smd/adjust_dt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd_integrate_tlsph.html">fix smd/integrate_tlsph command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd_integrate_ulsph.html">fix smd/integrate_ulsph command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd_move_triangulated_surface.html">fix smd/move_tri_surf command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd_setvel.html">fix smd/setvel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd_wall_surface.html">fix smd/wall_surface command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_spring.html">fix spring command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_spring_chunk.html">fix spring/chunk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_spring_rg.html">fix spring/rg command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_spring_self.html">fix spring/self command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_srd.html">fix srd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_store_force.html">fix store/force command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_store_state.html">fix store/state command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_temp_berendsen.html">fix temp/berendsen command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_temp_csvr.html">fix temp/csvr command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_temp_csvr.html#fix-temp-csld-command">fix temp/csld command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_temp_rescale.html">fix temp/rescale command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_temp_rescale_eff.html">fix temp/rescale/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_tfmc.html">fix tfmc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_thermal_conductivity.html">fix thermal/conductivity command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ti_spring.html">fix ti/spring command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_tmd.html">fix tmd command</a></li>
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<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-mod-command">fix ttm/mod command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_tune_kspace.html">fix tune/kspace command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_vector.html">fix vector command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_viscosity.html">fix viscosity command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_viscous.html">fix viscous 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_gran.html">fix wall/gran 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.html#fix-wall-reflect-kk-command">fix wall/reflect/kk 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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</ul>
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</li>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</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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</ul>
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<li>fix adapt command</li>
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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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<div class="section" id="fix-adapt-command">
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<span id="index-0"></span><h1>fix adapt command</h1>
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<div class="section" id="syntax">
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<h2>Syntax</h2>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">adapt</span> <span class="n">N</span> <span class="n">attribute</span> <span class="n">args</span> <span class="o">...</span> <span class="n">keyword</span> <span class="n">value</span> <span class="o">...</span>
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</pre></div>
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</div>
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<ul>
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<li><p class="first">ID, group-ID are documented in <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> command</p>
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</li>
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<li><p class="first">adapt = style name of this fix command</p>
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</li>
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<li><p class="first">N = adapt simulation settings every this many timesteps</p>
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</li>
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<li><p class="first">one or more attribute/arg pairs may be appended</p>
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</li>
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<li><p class="first">attribute = <em>pair</em> or <em>kspace</em> or <em>atom</em></p>
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<pre class="literal-block">
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|
<em>pair</em> args = pstyle pparam I J v_name
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pstyle = pair style name, e.g. lj/cut
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|
pparam = parameter to adapt over time
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|
I,J = type pair(s) to set parameter for
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v_name = variable with name that calculates value of pparam
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<em>kspace</em> arg = v_name
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|
v_name = variable with name that calculates scale factor on K-space terms
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|
<em>atom</em> args = aparam v_name
|
|
aparam = parameter to adapt over time
|
|
v_name = variable with name that calculates value of aparam
|
|
</pre>
|
|
</li>
|
|
<li><p class="first">zero or more keyword/value pairs may be appended</p>
|
|
</li>
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|
<li><p class="first">keyword = <em>scale</em> or <em>reset</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
|
|
</pre>
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</li>
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</ul>
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</div>
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<div class="section" id="examples">
|
|
<h2>Examples</h2>
|
|
<pre class="literal-block">
|
|
fix 1 all adapt 1 pair soft a 1 1 v_prefactor
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|
fix 1 all adapt 1 pair soft a 2* 3 v_prefactor
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|
fix 1 all adapt 1 pair lj/cut epsilon * * v_scale1 coul/cut scale 3 3 v_scale2 scale yes reset yes
|
|
fix 1 all adapt 10 atom diameter v_size
|
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</pre>
|
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</div>
|
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<div class="section" id="description">
|
|
<h2>Description</h2>
|
|
<p>Change or adapt one or more specific simulation attributes or settings
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|
over time as a simulation runs. Pair potential and K-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 “fix deform” command will change the simulation box
|
|
size/shape and the “fix move” 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 <em>N</em> 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 <em>N</em> > 0, then changes
|
|
are made every <em>N</em> 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>, then the value the parameter is
|
|
set to 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
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|
overrides the parameters.</p>
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|
<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 N is
|
|
which instance of the pair style you wish to adapt, e.g. the first,
|
|
second, etc. 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 border="1" class="docutils">
|
|
<colgroup>
|
|
<col width="51%" />
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|
<col width="34%" />
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|
<col width="15%" />
|
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</colgroup>
|
|
<tbody valign="top">
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_born.html"><span class="doc">born</span></a></td>
|
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<td>a,b,c</td>
|
|
<td>type pairs</td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_buck.html"><span class="doc">buck</span></a></td>
|
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<td>a,c</td>
|
|
<td>type pairs</td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_coul.html"><span class="doc">coul/cut</span></a></td>
|
|
<td>scale</td>
|
|
<td>type pairs</td>
|
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</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_coul.html"><span class="doc">coul/debye</span></a></td>
|
|
<td>scale</td>
|
|
<td>type pairs</td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_coul.html"><span class="doc">coul/long</span></a></td>
|
|
<td>scale</td>
|
|
<td>type pairs</td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_eam.html"><span class="doc">eam, eam/alloy, eam/fs</span></a></td>
|
|
<td>scale</td>
|
|
<td>type pairs</td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_lj.html"><span class="doc">lj/cut</span></a></td>
|
|
<td>epsilon,sigma</td>
|
|
<td>type pairs</td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_lj_expand.html"><span class="doc">lj/expand</span></a></td>
|
|
<td>epsilon,sigma,delta</td>
|
|
<td>type pairs</td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_dipole.html"><span class="doc">lj/sf/dipole/sf</span></a></td>
|
|
<td>epsilon,sigma,scale</td>
|
|
<td>type pairs</td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_lubricate.html"><span class="doc">lubricate</span></a></td>
|
|
<td>mu</td>
|
|
<td>global</td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_gauss.html"><span class="doc">gauss</span></a></td>
|
|
<td>a</td>
|
|
<td>type pairs</td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_morse.html"><span class="doc">morse</span></a></td>
|
|
<td>d0,r0,alpha</td>
|
|
<td>type pairs</td>
|
|
</tr>
|
|
<tr class="row-odd"><td><a class="reference internal" href="pair_soft.html"><span class="doc">soft</span></a></td>
|
|
<td>a</td>
|
|
<td>type pairs</td>
|
|
</tr>
|
|
<tr class="row-even"><td><a class="reference internal" href="pair_kim.html"><span class="doc">kim</span></a></td>
|
|
<td>PARAM_FREE_*&#58i,j,...</td>
|
|
<td>global</td>
|
|
</tr>
|
|
</tbody>
|
|
</table>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">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>.
|
|
For <a class="reference internal" href="pair_kim.html"><span class="doc">pair_kim</span></a>, all free parameters supported by the
|
|
KIM Model are available (e.g., PARAM_FREE_sigmas provided by the
|
|
LennardJones612_Universal__MO_826355984548_001 Model). If the free
|
|
parameter corresponds to an array, then the particular array element
|
|
to be adapted must be specified (e.g., “PARAM_FREE_sigmas:10”, to
|
|
adapt the tenth entry of the sigmas array).
|
|
Other parameters apply to atom type pairs within the pair style,
|
|
e.g. the prefactor “a” 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 A and C terms
|
|
altered together. To scale the Buckingham potential, you should thus
|
|
list the pair style twice, once for A and once for C.</p>
|
|
<p>If a type pair parameter is specified, the <em>I</em> and <em>J</em> settings should
|
|
be specified to indicate which type pairs to apply it to. If a global
|
|
parameter is specified, the <em>I</em> and <em>J</em> 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>, I and J can be
|
|
specified in one of two ways. Explicit numeric values can be used for
|
|
each, as in the 1st example above. I <= J is required. LAMMPS sets
|
|
the coefficients for the symmetric J,I interaction to the same values.</p>
|
|
<p>A wild-card asterisk can be used in place of or in conjunction with
|
|
the I,J arguments to set the coefficients for multiple pairs of atom
|
|
types. This takes the form “*” or “*n” or “n*” or “m*n”. If N = the
|
|
number of atom types, then an asterisk with no numeric values means
|
|
all types from 1 to N. A leading asterisk means all types from 1 to n
|
|
(inclusive). A trailing asterisk means all types from n to N
|
|
(inclusive). A middle asterisk means all types from m to n
|
|
(inclusive). Note that only type pairs with I <= J are considered; if
|
|
asterisks imply type pairs where J < I, they are ignored.</p>
|
|
<p>IMPROTANT 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 I,J 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>
|
|
<pre class="literal-block">
|
|
variable prefactor equal ramp(10,30)
|
|
fix 1 all adapt 1 pair soft a * * v_prefactor
|
|
</pre>
|
|
<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 K-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>charge = charge on particle</li>
|
|
<li>diameter = diameter of particle</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 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>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">The <em>atom</em> keyword works this way whether the <em>scale</em> keyword is
|
|
set to <em>no</em> or <em>yes</em>. I.e. the use of scale yes is not yet supported
|
|
by the <em>atom</em> keyword.</p>
|
|
</div>
|
|
<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 also
|
|
changed when the diameter changes (density is assumed to stay
|
|
constant).</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>
|
|
<pre class="literal-block">
|
|
variable size equal ramp(1.0,0.1)
|
|
fix 1 center adapt 10 atom diameter v_size
|
|
</pre>
|
|
<hr class="docutils" />
|
|
<p><strong>Restart, fix_modify, output, run start/stop, minimize info:</strong></p>
|
|
<p>No information about this fix is written to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>. None of the <a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a> options
|
|
are relevant to this fix. No global or per-atom quantities are stored
|
|
by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">output commands</span></a>. No parameter of this fix can
|
|
be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><span class="doc">run</span></a> command.
|
|
This fix is not invoked during <a class="reference internal" href="minimize.html"><span class="doc">energy minimization</span></a>.</p>
|
|
<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>
|
|
</div>
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions</h2>
|
|
<blockquote>
|
|
<div>none</div></blockquote>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
|
|
<p><a class="reference internal" href="compute_ti.html"><span class="doc">compute ti</span></a></p>
|
|
</div>
|
|
<div class="section" id="default">
|
|
<h2>Default</h2>
|
|
<p>The option defaults are scale = no, reset = no.</p>
|
|
</div>
|
|
</div>
|
|
|
|
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|
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