445 lines
33 KiB
HTML
445 lines
33 KiB
HTML
<!DOCTYPE html>
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<html class="writer-html5" lang="en" >
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<title>write_data command — LAMMPS documentation</title>
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<div class="lammps_version">Version: <b>19 Nov 2024</b></div>
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<div class="lammps_release">git info: </div>
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</div><div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="Navigation menu">
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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="Howto.html">8. Howto discussions</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Examples.html">9. Example scripts</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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<ul>
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<li class="toctree-l1"><a class="reference internal" href="Library.html">1. LAMMPS Library Interfaces</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Python_head.html">2. Use Python with LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Modify.html">3. Modifying & extending LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Developer.html">4. Information for Developers</a></li>
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</ul>
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<p class="caption" role="heading"><span class="caption-text">Command Reference</span></p>
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<ul class="current">
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<li class="toctree-l1 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"><a class="reference internal" href="fix_modify.html">fix_modify command</a></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 current"><a class="current reference internal" href="#">write_data 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="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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</div>
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<li class="breadcrumb-item active">write_data command</li>
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<p><span class="math notranslate nohighlight">\(\renewcommand{\AA}{\text{Å}}\)</span></p>
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<section id="write-data-command">
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<span id="index-0"></span><h1>write_data command<a class="headerlink" href="#write-data-command" title="Link to this heading"></a></h1>
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<section id="syntax">
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<h2>Syntax<a class="headerlink" href="#syntax" title="Link to this heading"></a></h2>
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<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">write_data </span><span class="nv nv-Identifier">file</span><span class="w"> </span><span class="n">keyword</span><span class="w"> </span><span class="n">value</span><span class="w"> </span><span class="n">...</span>
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</pre></div>
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</div>
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<ul>
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<li><p>file = name of data file to write out</p></li>
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<li><p>zero or more keyword/value pairs may be appended</p></li>
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<li><p>keyword = <em>nocoeff</em> or <em>nofix</em> or <em>nolabelmap</em> or <em>triclinic/general</em> or <em>types</em> or <em>pair</em></p>
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<pre class="literal-block"><em>nocoeff</em> = do not write out force field info
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<em>nofix</em> = do not write out extra sections read by fixes
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<em>nolabelmap</em> = do not write out type labels
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<em>triclinic/general</em> = write data file in general triclinic format
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<em>types</em> value = <em>numeric</em> or <em>labels</em>
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<em>pair</em> value = <em>ii</em> or <em>ij</em>
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<em>ii</em> = write one line of pair coefficient info per atom type
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<em>ij</em> = write one line of pair coefficient info per IJ atom type pair</pre>
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</li>
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</ul>
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</section>
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<section id="examples">
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<h2>Examples<a class="headerlink" href="#examples" title="Link to this heading"></a></h2>
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<div class="highlight-LAMMPS notranslate"><div class="highlight"><pre><span></span><span class="k">write_data </span><span class="nv nv-Identifier">data.polymer</span>
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<span class="k">write_data </span><span class="nv nv-Identifier">data.</span><span class="o">*</span>
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<span class="k">write_data </span><span class="nv nv-Identifier">data.solid</span><span class="w"> </span><span class="n">triclinic</span><span class="o">/</span><span class="n">general</span>
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</pre></div>
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</div>
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</section>
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<section id="description">
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<h2>Description<a class="headerlink" href="#description" title="Link to this heading"></a></h2>
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<p>Write a data file in text format of the current state of the
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simulation. Data files can be read by the <a class="reference internal" href="read_data.html"><span class="doc">read data</span></a>
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command to begin a simulation. The <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> command
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also describes their format.</p>
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<p>Similar to <a class="reference internal" href="dump.html"><span class="doc">dump</span></a> files, the data filename can contain a “*”
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wild-card character. The “*” is replaced with the current timestep
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value.</p>
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<div class="note admonition">
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<p class="admonition-title">Data in Coeff sections</p>
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<p>The write_data command may not always write all coefficient settings
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to the corresponding Coeff sections of the data file. This can have
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one of multiple reasons. 1) The style may be a hybrid style. In that
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case <em>no</em> coeff information is written. 2) A few styles may be
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missing the code that would write those sections (This is rare these
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days, but if you come across one, please notify the LAMMPS
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developers). 3) Some pair styles require a single pair_coeff
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statement and those are not compatible with data files. 4) The
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default for write_data is to write a PairCoeff section, which has
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only entries for atom types i == j. The remaining coefficients would
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be inferred through the currently selected mixing rule. If there has
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been a pair_coeff command with i != j, this setting would be lost.
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LAMMPS will detect this and print a warning message unless <em>pair ij</em>
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is appended to the write_data command. This will request writing a
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PairIJCoeff section which has information for all pairs of atom types.
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In cases where the coefficient data in the data file is incomplete,
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you will need to re-specify that information in your input script
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that reads the data file.</p>
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</div>
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<p>Because a data file is in text format, if you use a data file written
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out by this command to restart a simulation, the initial state of the
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new run will be slightly different than the final state of the old run
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(when the file was written) which was represented internally by LAMMPS
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in binary format. A new simulation which reads the data file will
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thus typically diverge from a simulation that continued in the
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original input script.</p>
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<p>If you want to do more exact restarts, using binary files, see the
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<a class="reference internal" href="restart.html"><span class="doc">restart</span></a>, <a class="reference internal" href="write_restart.html"><span class="doc">write_restart</span></a>, and
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<a class="reference internal" href="read_restart.html"><span class="doc">read_restart</span></a> commands. You can also convert
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binary restart files to text data files, after a simulation has run,
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using the <a class="reference internal" href="Run_options.html"><span class="doc">-r command-line switch</span></a>.</p>
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<div class="admonition note">
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<p class="admonition-title">Note</p>
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<p>Only limited information about a simulation is stored in a data
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file. For example, no information about atom <a class="reference internal" href="group.html"><span class="doc">groups</span></a> and
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<a class="reference internal" href="fix.html"><span class="doc">fixes</span></a> are stored. <a class="reference internal" href="read_restart.html"><span class="doc">Binary restart files</span></a>
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store more information.</p>
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</div>
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<p>Bond interactions (angle, etc) that have been turned off by the
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<a class="reference internal" href="fix_shake.html"><span class="doc">fix shake</span></a> or <a class="reference internal" href="delete_bonds.html"><span class="doc">delete_bonds</span></a>
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command will be written to a data file as if they are turned on. This
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means they will need to be turned off again in a new run after the
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data file is read.</p>
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<p>Bonds that are broken (e.g. by a bond-breaking potential) are not
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written to the data file. Thus these bonds will not exist when the
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data file is read.</p>
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<hr class="docutils" />
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<p>Use of the <em>nocoeff</em> keyword means no force field parameters are
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written to the data file. This can be helpful, for example, if you
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want to make significant changes to the force field or if the force
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field parameters are read in separately, e.g. from an include file.</p>
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<p>Use of the <em>nofix</em> keyword means no extra sections read by fixes are
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written to the data file (see the <em>fix</em> option of the <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> command for details). For example, this option excludes
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sections for user-created per-atom properties from <a class="reference internal" href="fix_property_atom.html"><span class="doc">fix
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property/atom</span></a>.</p>
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<p>The <em>nolabelmap</em> and <em>types</em> keywords refer to type labels that may be
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defined for numeric atom types, bond types, angle types, etc. The
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label map can be defined in two ways, either by the <a class="reference internal" href="labelmap.html"><span class="doc">labelmap</span></a> command or in data files read by the <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> command which have sections for Atom Type Labels, Bond
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Type Labels, Angle Type Labels, etc. See the <a class="reference internal" href="Howto_type_labels.html"><span class="doc">Howto type labels</span></a> doc page for the allowed syntax of type labels
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and a general discussion of how type labels can be used.</p>
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<p>Use of the <em>nolabelmap</em> keyword means that even if type labels exist
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for a given type-kind (Atoms, Bonds, Angles, etc.), type labels are
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not written to the data file. By default, they are written if they
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exist. A type label must be defined for every numeric type (within a
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given type-kind) to be written to the data file.</p>
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<p>Use of the <em>triclinic/general</em> keyword will output a data file which
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specifies a general triclinic simulation box as well as per-atom
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quantities consistent with the general triclinic box. The latter means
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that per-atom vectors, such as velocities and dipole moments will be
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oriented consistent with the 3d rotation implied by the general
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triclinic box (relative to the associated restricted triclinic box).</p>
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<p>This option can only be requested if the simulation box was initially
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defined to be general triclinic. If if was and the
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<em>triclinic/general</em> keyword is not used, then the data file will
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specify a restricted triclinic box, since that is the internal format
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LAMMPS uses for both general and restricted triclinic simulations.
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See the <a class="reference internal" href="Howto_triclinic.html"><span class="doc">Howto triclinic</span></a> doc page for more
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explanation of how general triclinic simulation boxes are supported by
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LAMMPS. And see the <a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a> doc page for details
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of how the format is altered for general triclinic data files.</p>
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<p>The <em>types</em> keyword determines how atom types, bond types, angle
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types, etc are written into these data file sections: Atoms, Bonds,
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Angles, etc. The default is the <em>numeric</em> setting, even if type label
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maps exist. If the <em>labels</em> setting is used, type labels will be
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written to the data file, if the corresponding label map exists. Note
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that when using <em>types labels</em>, the <em>nolabelmap</em> keyword cannot be
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used.</p>
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<p>The <em>pair</em> keyword lets you specify in what format the pair
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coefficient information is written into the data file. If the value
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is specified as <em>ii</em>, then one line per atom type is written, to
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specify the coefficients for each of the I=J interactions. This means
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that no cross-interactions for I != J will be specified in the data
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file and the pair style will apply its mixing rule, as documented on
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individual <a class="reference internal" href="pair_style.html"><span class="doc">pair_style</span></a> doc pages. Of course this
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behavior can be overridden in the input script after reading the data
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file, by specifying additional <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> commands
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for any desired I,J pairs.</p>
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<p>If the value is specified as <em>ij</em>, then one line of coefficients is
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written for all I,J pairs where I <= J. These coefficients will
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include any specific settings made in the input script up to that
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point. The presence of these I != J coefficients in the data file
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will effectively turn off the default mixing rule for the pair style.
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Again, the coefficient values in the data file can be overridden
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in the input script after reading the data file, by specifying
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additional <a class="reference internal" href="pair_coeff.html"><span class="doc">pair_coeff</span></a> commands for any desired I,J
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pairs.</p>
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</section>
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<hr class="docutils" />
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<section id="restrictions">
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<h2>Restrictions<a class="headerlink" href="#restrictions" title="Link to this heading"></a></h2>
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<p>This command requires inter-processor communication to migrate atoms
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before the data file is written. This means that your system must be
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ready to perform a simulation before using this command (force fields
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setup, atom masses initialized, etc).</p>
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</section>
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<section id="related-commands">
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<h2>Related commands<a class="headerlink" href="#related-commands" title="Link to this heading"></a></h2>
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<p><a class="reference internal" href="read_data.html"><span class="doc">read_data</span></a>, <a class="reference internal" href="write_restart.html"><span class="doc">write_restart</span></a></p>
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</section>
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<section id="default">
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<h2>Default<a class="headerlink" href="#default" title="Link to this heading"></a></h2>
|
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<p>The option defaults are pair = ii and types = numeric.</p>
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</section>
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