forked from lijiext/lammps
477 lines
26 KiB
HTML
477 lines
26 KiB
HTML
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<!DOCTYPE html>
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<title>next command — LAMMPS documentation</title>
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<a href="Manual.html" class="icon icon-home"> LAMMPS
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<p class="caption"><span class="caption-text">User Documentation</span></p>
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
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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_example.html">7. Example problems</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_tools.html">9. Additional tools</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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<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 current"><a class="reference internal" href="commands.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="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="box.html">box 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="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="dump.html">dump command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-custom-vtk-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">custom/vtk</span></code> command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-h5md-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">h5md</span></code> command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-image-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">image</span></code> command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-movie-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">movie</span></code> command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dump.html#dump-molfile-command"><code class="docutils literal"><span class="pre">dump</span> <span class="pre">molfile</span></code> command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dump_custom_vtk.html">dump custom/vtk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dump_h5md.html">dump h5md command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dump_image.html">dump image command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dump_image.html#dump-movie-command">dump movie command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dump_modify.html">dump_modify command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="dump_molfile.html">dump molfile 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="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="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="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="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="min_modify.html">min_modify command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="min_style.html">min_style 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="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 current"><a class="current reference internal" href="#">next 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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</ul>
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</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="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_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="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="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">Fixes</a></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">Bonds</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>next command</li>
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<div class="section" id="next-command">
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<span id="index-0"></span><h1>next 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="nb">next</span> <span class="n">variables</span>
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</pre></div>
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</div>
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<ul class="simple">
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<li>variables = one or more variable names</li>
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</ul>
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</div>
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<div class="section" id="examples">
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<h2>Examples</h2>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="nb">next</span> <span class="n">x</span>
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<span class="nb">next</span> <span class="n">a</span> <span class="n">t</span> <span class="n">x</span> <span class="n">myTemp</span>
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</pre></div>
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</div>
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</div>
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<div class="section" id="description">
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<h2>Description</h2>
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<p>This command is used with variables defined by the
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<a class="reference internal" href="variable.html"><span class="doc">variable</span></a> command. It assigns the next value to the
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variable from the list of values defined for that variable by the
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<a class="reference internal" href="variable.html"><span class="doc">variable</span></a> command. Thus when that variable is
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subsequently substituted for in an input script command, the new value
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is used.</p>
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<p>See the <a class="reference internal" href="variable.html"><span class="doc">variable</span></a> command for info on how to define and
|
|
use different kinds of variables in LAMMPS input scripts. If a
|
|
variable name is a single lower-case character from “a” to “z”, it can
|
|
be used in an input script command as $a or $z. If it is multiple
|
|
letters, it can be used as ${myTemp}.</p>
|
|
<p>If multiple variables are used as arguments to the <em>next</em> command,
|
|
then all must be of the same variable style: <em>index</em>, <em>loop</em>, <em>file</em>,
|
|
<em>universe</em>, or <em>uloop</em>. An exception is that <em>universe</em>- and
|
|
<em>uloop</em>-style variables can be mixed in the same <em>next</em> command.</p>
|
|
<p>All the variables specified with the next command are incremented by
|
|
one value from their respective list of values. A <em>file</em>-style
|
|
variable reads the next line from its associated file. An
|
|
<em>atomfile</em>-style variable reads the next set of lines (one per atom)
|
|
from its associated file. <em>String-</em> or <em>atom</em>- or <em>equal</em>- or
|
|
<em>world</em>-style variables cannot be used with the the next command,
|
|
since they only store a single value.</p>
|
|
<p>When any of the variables in the next command has no more values, a
|
|
flag is set that causes the input script to skip the next
|
|
<a class="reference internal" href="jump.html"><span class="doc">jump</span></a> command encountered. This enables a loop containing
|
|
a next command to exit. As explained in the <a class="reference internal" href="variable.html"><span class="doc">variable</span></a>
|
|
command, the variable that has exhausted its values is also deleted.
|
|
This allows it to be used and re-defined later in the input script.
|
|
<em>File</em>-style and <em>atomfile</em>-style variables are exhausted when the
|
|
end-of-file is reached.</p>
|
|
<p>When the next command is used with <em>index</em>- or <em>loop</em>-style variables,
|
|
the next value is assigned to the variable for all processors. When
|
|
the next command is used with <em>file</em>-style variables, the next line is
|
|
read from its file and the string assigned to the variable. When the
|
|
next command is used with <em>atomfile</em>-style variables, the next set of
|
|
per-atom values is read from its file and assigned to the variable.</p>
|
|
<p>When the next command is used with <em>universe</em>- or <em>uloop</em>-style
|
|
variables, all <em>universe</em>- or <em>uloop</em>-style variables must be listed
|
|
in the next command. This is because of the manner in which the
|
|
incrementing is done, using a single lock file for all variables. The
|
|
next value (for each variable) is assigned to whichever processor
|
|
partition executes the command first. All processors in the partition
|
|
are assigned the same value(s). Running LAMMPS on multiple partitions
|
|
of processors via the “-partition” command-line switch is described in
|
|
<a class="reference internal" href="Section_start.html#start-7"><span class="std std-ref">this section</span></a> of the manual. <em>Universe</em>-
|
|
and <em>uloop</em>-style variables are incremented using the files
|
|
“tmp.lammps.variable” and “tmp.lammps.variable.lock” which you will
|
|
see in your directory during and after such a LAMMPS run.</p>
|
|
<p>Here is an example of running a series of simulations using the next
|
|
command with an <em>index</em>-style variable. If this input script is named
|
|
in.polymer, 8 simulations would be run using data files from
|
|
directories run1 thru run8.</p>
|
|
<pre class="literal-block">
|
|
variable d index run1 run2 run3 run4 run5 run6 run7 run8
|
|
shell cd $d
|
|
read_data data.polymer
|
|
run 10000
|
|
shell cd ..
|
|
clear
|
|
next d
|
|
jump in.polymer
|
|
</pre>
|
|
<p>If the variable “d” were of style <em>universe</em>, and the same in.polymer
|
|
input script were run on 3 partitions of processors, then the first 3
|
|
simulations would begin, one on each set of processors. Whichever
|
|
partition finished first, it would assign variable “d” the 4th value
|
|
and run another simulation, and so forth until all 8 simulations were
|
|
finished.</p>
|
|
<p>Jump and next commands can also be nested to enable multi-level loops.
|
|
For example, this script will run 15 simulations in a double loop.</p>
|
|
<pre class="literal-block">
|
|
variable i loop 3
|
|
variable j loop 5
|
|
clear
|
|
...
|
|
read_data data.polymer.$i$j
|
|
print Running simulation $i.$j
|
|
run 10000
|
|
next j
|
|
jump in.script
|
|
next i
|
|
jump in.script
|
|
</pre>
|
|
<p>Here is an example of a double loop which uses the <a class="reference internal" href="if.html"><span class="doc">if</span></a> and
|
|
<a class="reference internal" href="jump.html"><span class="doc">jump</span></a> commands to break out of the inner loop when a
|
|
condition is met, then continues iterating thru the outer loop.</p>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span>label loopa
|
|
variable a loop 5
|
|
label loopb
|
|
variable b loop 5
|
|
print "A,B = $a,$b"
|
|
run 10000
|
|
if $b > 2 then "jump in.script break"
|
|
next b
|
|
jump in.script loopb
|
|
label break
|
|
variable b delete
|
|
</pre></div>
|
|
</div>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="nb">next</span> <span class="n">a</span>
|
|
<span class="n">jump</span> <span class="ow">in</span><span class="o">.</span><span class="n">script</span> <span class="n">loopa</span>
|
|
</pre></div>
|
|
</div>
|
|
</div>
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions</h2>
|
|
<p>As described above.</p>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
|
|
<p><a class="reference internal" href="jump.html"><span class="doc">jump</span></a>, <a class="reference internal" href="include.html"><span class="doc">include</span></a>, <a class="reference internal" href="shell.html"><span class="doc">shell</span></a>,
|
|
<a class="reference internal" href="variable.html"><span class="doc">variable</span></a>,</p>
|
|
<p><strong>Default:</strong> none</p>
|
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</div>
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<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="package.html" class="btn btn-neutral float-right" title="package command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="newton.html" class="btn btn-neutral" title="newton command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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