460 lines
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HTML
460 lines
35 KiB
HTML
<!DOCTYPE html>
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<title>fix_modify command — LAMMPS documentation</title>
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<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
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<p class="caption" role="heading"><span class="caption-text">User Guide</span></p>
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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="Commands.html">5. Commands</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="Tools.html">10. Auxiliary tools</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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<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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<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 current"><a class="reference internal" href="commands_list.html">Commands</a><ul class="current">
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<li class="toctree-l2"><a class="reference internal" href="angle_coeff.html">angle_coeff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_style.html">angle_style command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="angle_write.html">angle_write command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="atom_modify.html">atom_modify command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="atom_style.html">atom_style command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="balance.html">balance command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="bond_coeff.html">bond_coeff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="bond_style.html">bond_style command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="bond_write.html">bond_write command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="boundary.html">boundary command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="change_box.html">change_box command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="clear.html">clear command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="comm_modify.html">comm_modify command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="comm_style.html">comm_style command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute.html">compute command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="compute_modify.html">compute_modify command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="create_atoms.html">create_atoms command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="create_bonds.html">create_bonds command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="create_box.html">create_box command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="delete_atoms.html">delete_atoms command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="delete_bonds.html">delete_bonds command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dielectric.html">dielectric command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dihedral_coeff.html">dihedral_coeff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dihedral_style.html">dihedral_style command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dihedral_write.html">dihedral_write command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dimension.html">dimension command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="displace_atoms.html">displace_atoms command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dynamical_matrix.html">dynamical_matrix command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="echo.html">echo command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix.html">fix command</a></li>
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<li class="toctree-l2 current"><a class="current reference internal" href="#">fix_modify 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="fitpod_command.html">fitpod command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="geturl.html">geturl command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="group.html">group command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="group2ndx.html">group2ndx command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="group2ndx.html#ndx2group-command">ndx2group command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="hyper.html">hyper command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="if.html">if command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="improper_coeff.html">improper_coeff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="improper_style.html">improper_style command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="include.html">include command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="info.html">info command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="jump.html">jump command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="kim_commands.html">kim command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="kspace_modify.html">kspace_modify command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="kspace_style.html">kspace_style command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="label.html">label command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="labelmap.html">labelmap command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="lattice.html">lattice command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="log.html">log command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="mass.html">mass command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="mdi.html">mdi command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="min_modify.html">min_modify command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="min_spin.html">min_style spin command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="min_spin.html#min-style-spin-cg-command">min_style spin/cg command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="min_spin.html#min-style-spin-lbfgs-command">min_style spin/lbfgs command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style cg command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-hftn-command">min_style hftn command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-sd-command">min_style sd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-quickmin-command">min_style quickmin command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-fire-command">min_style fire command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-spin-command"><span class="xref std std-doc">min_style spin</span> command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-spin-cg-command"><span class="xref std std-doc">min_style spin/cg</span> command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="min_style.html#min-style-spin-lbfgs-command"><span class="xref std std-doc">min_style spin/lbfgs</span> command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="minimize.html">minimize command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="molecule.html">molecule command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="neb.html">neb command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="neb_spin.html">neb/spin command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="neigh_modify.html">neigh_modify command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="neighbor.html">neighbor command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="newton.html">newton command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="next.html">next command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="package.html">package command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_coeff.html">pair_coeff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_modify.html">pair_modify command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_style.html">pair_style command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="pair_write.html">pair_write command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="partition.html">partition command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="plugin.html">plugin command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="prd.html">prd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="print.html">print command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="processors.html">processors command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="python.html">python command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="quit.html">quit command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="read_data.html">read_data command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="read_dump.html">read_dump command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="read_restart.html">read_restart command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="region.html">region command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="replicate.html">replicate command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="rerun.html">rerun command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="reset_atoms.html">reset_atoms command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="reset_timestep.html">reset_timestep command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="restart.html">restart command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="run.html">run command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="run_style.html">run_style command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="set.html">set command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="shell.html">shell command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="special_bonds.html">special_bonds command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="suffix.html">suffix command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="tad.html">tad command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="temper.html">temper command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="temper_grem.html">temper/grem command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="temper_npt.html">temper/npt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="thermo.html">thermo command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="thermo_modify.html">thermo_modify command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="thermo_style.html">thermo_style command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="third_order.html">third_order command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="timer.html">timer command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="timestep.html">timestep command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="uncompute.html">uncompute command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="undump.html">undump command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="unfix.html">unfix command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="units.html">units command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="variable.html">variable command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="velocity.html">velocity command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="write_coeff.html">write_coeff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="write_data.html">write_data command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="write_dump.html">write_dump command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="write_restart.html">write_restart 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="fixes.html">Fix Styles</a></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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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
|
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<section id="fix-modify-command">
|
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<span id="index-0"></span><h1>fix_modify command<a class="headerlink" href="#fix-modify-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_modify </span><span class="nv nv-Identifier">fix-ID</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>
|
||
</pre></div>
|
||
</div>
|
||
<ul>
|
||
<li><p>fix-ID = ID of the fix to modify</p></li>
|
||
<li><p>one or more keyword/value pairs may be appended</p></li>
|
||
<li><p>keyword = <em>bodyforces</em> or <em>colname</em> or <em>dynamic/dof</em> or <em>energy</em> or <em>press</em> or <em>respa</em> or <em>temp</em> or <em>virial</em></p>
|
||
<pre class="literal-block"><em>bodyforces</em> value = <em>early</em> or <em>late</em>
|
||
early/late = compute rigid-body forces/torques early or late in the timestep
|
||
<em>colname</em> values = ID string
|
||
string = new column header name
|
||
ID = integer from 1 to N, or integer from -1 to -N, where N = # of quantities being output
|
||
<em>or</em> a fix output property keyword or reference to compute, fix, property or variable.
|
||
<em>dynamic/dof</em> value = <em>yes</em> or <em>no</em>
|
||
yes/no = do or do not re-compute the number of degrees of freedom (DOF) contributing to the temperature
|
||
<em>energy</em> value = <em>yes</em> or <em>no</em>
|
||
<em>press</em> value = compute ID that calculates a pressure
|
||
<em>respa</em> value = <em>1</em> to <em>max respa level</em> or <em>0</em> (for outermost level)
|
||
<em>temp</em> value = compute ID that calculates a temperature
|
||
<em>virial</em> value = <em>yes</em> or <em>no</em></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_modify </span><span class="nv nv-Identifier">3</span><span class="w"> </span><span class="n">temp</span><span class="w"> </span><span class="n">myTemp</span><span class="w"> </span><span class="n">press</span><span class="w"> </span><span class="n">myPress</span>
|
||
<span class="k">fix_modify </span><span class="nv nv-Identifier">1</span><span class="w"> </span><span class="n">energy</span><span class="w"> </span><span class="n">yes</span>
|
||
<span class="k">fix_modify </span><span class="nv nv-Identifier">tether</span><span class="w"> </span><span class="n">respa</span><span class="w"> </span><span class="m">2</span>
|
||
<span class="k">fix_modify </span><span class="nv nv-Identifier">ave</span><span class="w"> </span><span class="n">colname</span><span class="w"> </span><span class="n">c_thermo_press</span><span class="w"> </span><span class="n">Pressure</span><span class="w"> </span><span class="n">colname</span><span class="w"> </span><span class="m">1</span><span class="w"> </span><span class="n">Temperature</span>
|
||
</pre></div>
|
||
</div>
|
||
</section>
|
||
<section id="description">
|
||
<h2>Description<a class="headerlink" href="#description" title="Link to this heading"></a></h2>
|
||
<p>Modify one or more parameters of a previously defined fix. Only
|
||
specific fix styles support specific parameters. See the doc pages
|
||
for individual fix commands for info on which ones support which
|
||
fix_modify parameters.</p>
|
||
<p>The <em>temp</em> keyword is used to determine how a fix computes
|
||
temperature. The specified compute ID must have been previously
|
||
defined by the user via the <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command and it must
|
||
be a style of compute that calculates a temperature. All fixes that
|
||
compute temperatures define their own compute by default, as described
|
||
in their documentation. Thus this option allows the user to override
|
||
the default method for computing T.</p>
|
||
<p>The <em>press</em> keyword is used to determine how a fix computes pressure.
|
||
The specified compute ID must have been previously defined by the user
|
||
via the <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> command and it must be a style of
|
||
compute that calculates a pressure. All fixes that compute pressures
|
||
define their own compute by default, as described in their
|
||
documentation. Thus this option allows the user to override the
|
||
default method for computing P.</p>
|
||
<p>The <em>energy</em> keyword can be used with fixes that support it, which is
|
||
explained at the bottom of their doc page. <em>Energy yes</em> will add a
|
||
contribution to the potential energy of the system. More
|
||
specifically, the fix’s global or per-atom energy is included in the
|
||
calculation performed by the <a class="reference internal" href="compute_pe.html"><span class="doc">compute pe</span></a> or
|
||
<a class="reference internal" href="compute_pe_atom.html"><span class="doc">compute pe/atom</span></a> commands. The former is what
|
||
is used the <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a> command for output of
|
||
any quantity that includes the global potential energy of the system.
|
||
Note that the <a class="reference internal" href="compute_pe.html"><span class="doc">compute pe</span></a> and <a class="reference internal" href="compute_pe_atom.html"><span class="doc">compute pe/atom</span></a> commands also have an option to include or exclude
|
||
the contribution from fixes. For fixes that tally a global energy, it
|
||
can also be printed with thermodynamic output by using the keyword
|
||
f_ID in the thermo_style custom command, where ID is the fix-ID of the
|
||
appropriate fix.</p>
|
||
<div class="admonition note">
|
||
<p class="admonition-title">Note</p>
|
||
<p>If you are performing an <a class="reference internal" href="minimize.html"><span class="doc">energy minimization</span></a> with
|
||
one of these fixes and want the energy and forces it produces to be
|
||
part of the optimization criteria, you must specify the <em>energy
|
||
yes</em> setting.</p>
|
||
</div>
|
||
<div class="admonition note">
|
||
<p class="admonition-title">Note</p>
|
||
<p>For most fixes that support the <em>energy</em> keyword, the default
|
||
setting is <em>no</em>. For a few it is <em>yes</em>, when a user would expect
|
||
that to be the case. The page of each fix gives the default.</p>
|
||
</div>
|
||
<p>The <em>virial</em> keyword can be used with fixes that support it, which is
|
||
explained at the bottom of their doc page. <em>Virial yes</em> will add a
|
||
contribution to the virial of the system. More specifically, the
|
||
fix’s global or per-atom virial is included in the calculation
|
||
performed by the <a class="reference internal" href="compute_pressure.html"><span class="doc">compute pressure</span></a> or
|
||
<a class="reference internal" href="compute_stress_atom.html"><span class="doc">compute stress/atom</span></a> commands. The former
|
||
is what is used the <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a> command for
|
||
output of any quantity that includes the global pressure of the
|
||
system. Note that the <a class="reference internal" href="compute_pressure.html"><span class="doc">compute pressure</span></a> and
|
||
<a class="reference internal" href="compute_stress_atom.html"><span class="doc">compute stress/atom</span></a> commands also have an
|
||
option to include or exclude the contribution from fixes.</p>
|
||
<div class="admonition note">
|
||
<p class="admonition-title">Note</p>
|
||
<p>If you are performing an <a class="reference internal" href="minimize.html"><span class="doc">energy minimization</span></a> with
|
||
<a class="reference internal" href="fix_box_relax.html"><span class="doc">box relaxation</span></a> and one of these fixes and
|
||
want the virial contribution of the fix to be part of the
|
||
optimization criteria, you must specify the <em>virial yes</em> setting.</p>
|
||
</div>
|
||
<div class="admonition note">
|
||
<p class="admonition-title">Note</p>
|
||
<p>For most fixes that support the <em>virial</em> keyword, the default
|
||
setting is <em>no</em>. For a few it is <em>yes</em>, when a user would expect
|
||
that to be the case. The page of each fix gives the default.</p>
|
||
</div>
|
||
<p>For fixes that set or modify forces, it may be possible to select at
|
||
which <a class="reference internal" href="run_style.html"><span class="doc">r-RESPA</span></a> level the fix operates via the <em>respa</em>
|
||
keyword. The RESPA level at which the fix is active can be selected.
|
||
This is a number ranging from 1 to the number of levels. If the RESPA
|
||
level is larger than the current maximum, the outermost level will be
|
||
used, which is also the default setting. This default can be restored
|
||
using a value of <em>0</em> for the RESPA level. The affected fix has to be
|
||
enabled to support this feature; if not, <em>fix_modify</em> will report an
|
||
error. Active fixes with a custom RESPA level setting are reported
|
||
with their specified level at the beginning of a r-RESPA run.</p>
|
||
<p>The <em>dynamic/dof</em> keyword determines whether the number of atoms N in
|
||
the fix group and their associated degrees of freedom are re-computed
|
||
each time a temperature is computed. Only fix styles that calculate
|
||
their own internal temperature use this option. Currently this is only
|
||
the <a class="reference internal" href="fix_rigid.html"><span class="doc">fix rigid/nvt/small</span></a> and <a class="reference internal" href="fix_rigid.html"><span class="doc">fix rigid/npt/small</span></a> commands for the purpose of thermostatting rigid body
|
||
translation and rotation. By default, N and their DOF are assumed to be
|
||
constant. If you are adding atoms or molecules to the system (see the
|
||
<a class="reference internal" href="fix_pour.html"><span class="doc">fix pour</span></a>, <a class="reference internal" href="fix_deposit.html"><span class="doc">fix deposit</span></a>, and
|
||
<a class="reference internal" href="fix_gcmc.html"><span class="doc">fix gcmc</span></a> commands) or expect atoms or molecules to be
|
||
lost (e.g. due to exiting the simulation box or via <a class="reference internal" href="fix_evaporate.html"><span class="doc">fix evaporate</span></a>), then this option should be used to ensure the
|
||
temperature is correctly normalized.</p>
|
||
<div class="admonition note">
|
||
<p class="admonition-title">Note</p>
|
||
<p>Other thermostatting fixes, such as <a class="reference internal" href="fix_nh.html"><span class="doc">fix nvt</span></a>, do not
|
||
use the <em>dynamic/dof</em> keyword because they use a temperature compute
|
||
to calculate temperature. See the <a class="reference internal" href="compute_modify.html"><span class="doc">compute_modify dynamic/dof</span></a> command for a similar way to ensure correct
|
||
temperature normalization for those thermostats.</p>
|
||
</div>
|
||
<p>The <em>bodyforces</em> keyword determines whether the forces and torques
|
||
acting on rigid bodies are computed <em>early</em> at the post-force stage of
|
||
each timestep (right after per-atom forces have been computed and
|
||
communicated among processors), or <em>late</em> at the final-integrate stage
|
||
of each timestep (after any other fixes have finished their post-force
|
||
tasks). Only the rigid-body integration fixes use this option, which
|
||
includes <a class="reference internal" href="fix_rigid.html"><span class="doc">fix rigid</span></a> and <a class="reference internal" href="fix_rigid.html"><span class="doc">fix rigid/small</span></a>, and their variants, and also <a class="reference internal" href="fix_poems.html"><span class="doc">fix poems</span></a>.</p>
|
||
<p>The default is <em>late</em>. If there are other fixes that add forces to
|
||
individual atoms, then the rigid-body constraints will include these
|
||
forces when time-integrating the rigid bodies. If <em>early</em> is
|
||
specified, then new fixes can be written that use or modify the
|
||
per-body force and torque, before time-integration of the rigid bodies
|
||
occurs. Note however this has the side effect, that fixes such as
|
||
<a class="reference internal" href="fix_addforce.html"><span class="doc">fix addforce</span></a>, <a class="reference internal" href="fix_setforce.html"><span class="doc">fix setforce</span></a>,
|
||
<a class="reference internal" href="fix_spring.html"><span class="doc">fix spring</span></a>, which add forces to individual atoms
|
||
will have no effect on the motion of the rigid bodies if they are
|
||
specified in the input script after the fix rigid command. LAMMPS
|
||
will give a warning if that is the case.</p>
|
||
<p>The <em>colname</em> keyword can be used to change the default header keywords
|
||
in output files of fix styles that support it: currently only <a class="reference internal" href="fix_ave_time.html"><span class="doc">fix
|
||
ave/time</span></a> is supported. The setting for <em>ID string</em>
|
||
replaces the default text with the provided string. <em>ID</em> can be a
|
||
positive integer when it represents the column number counting from the
|
||
left, a negative integer when it represents the column number from the
|
||
right (i.e. -1 is the last column/keyword), or a custom fix output
|
||
keyword (or compute, fix, property, or variable reference) and then it
|
||
replaces the string for that specific keyword. The <em>colname</em> keyword can
|
||
be used multiple times. If multiple <em>colname</em> settings refer to the same
|
||
keyword, the last setting has precedence.</p>
|
||
</section>
|
||
<section id="restrictions">
|
||
<h2>Restrictions<a class="headerlink" href="#restrictions" title="Link to this heading"></a></h2>
|
||
<p>none</p>
|
||
</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="fix.html"><span class="doc">fix</span></a>, <a class="reference internal" href="compute_temp.html"><span class="doc">compute temp</span></a>,
|
||
<a class="reference internal" href="compute_pressure.html"><span class="doc">compute pressure</span></a>, <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</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 temp = ID defined by fix, press = ID defined
|
||
by fix, energy = no, virial = different for each fix style, respa = 0,
|
||
bodyforce = late.</p>
|
||
</section>
|
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|
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