forked from lijiext/lammps
471 lines
27 KiB
HTML
471 lines
27 KiB
HTML
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<!DOCTYPE html>
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<title>jump 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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<ul>
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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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</ul>
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<p class="caption"><span class="caption-text">Index</span></p>
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<ul class="current">
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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 current"><a class="current reference internal" href="#">jump 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="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"><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="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><a href="commands.html">Commands</a> »</li>
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<li>jump command</li>
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<a href="http://lammps.sandia.gov">Website</a>
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<a href="Section_commands.html#comm">Commands</a>
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<a href="kspace_modify.html" class="btn btn-neutral float-right" title="kspace_modify command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="info.html" class="btn btn-neutral" title="info command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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<div itemprop="articleBody">
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<div class="section" id="jump-command">
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<span id="index-0"></span><h1>jump command</h1>
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<div class="section" id="syntax">
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<h2>Syntax</h2>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">jump</span> <span class="n">file</span> <span class="n">label</span>
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</pre></div>
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</div>
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<ul class="simple">
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<li>file = filename of new input script to switch to</li>
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<li>label = optional label within file to jump to</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="n">jump</span> <span class="n">newfile</span>
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<span class="n">jump</span> <span class="ow">in</span><span class="o">.</span><span class="n">run2</span> <span class="n">runloop</span>
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<span class="n">jump</span> <span class="n">SELF</span> <span class="n">runloop</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 closes the current input script file, opens the file with
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the specified name, and begins reading LAMMPS commands from that file.
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Unlike the <a class="reference internal" href="include.html"><span class="doc">include</span></a> command, the original file is not
|
|
returned to, although by using multiple jump commands it is possible
|
|
to chain from file to file or back to the original file.</p>
|
|
<p>If the word “SELF” is used for the filename, then the current input
|
|
script is re-opened and read again.</p>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">The SELF option is not guaranteed to work when the current input
|
|
script is being read through stdin (standard input), e.g.</p>
|
|
</div>
|
|
<pre class="literal-block">
|
|
lmp_g++ < in.script
|
|
</pre>
|
|
<p>since the SELF option invokes the C-library rewind() call, which may
|
|
not be supported for stdin on some systems or by some MPI
|
|
implementations. This can be worked around by using the <a class="reference internal" href="Section_start.html#start-7"><span class="std std-ref">-in command-line argument</span></a>, e.g.</p>
|
|
<pre class="literal-block">
|
|
lmp_g++ -in in.script
|
|
</pre>
|
|
<p>or by using the <a class="reference internal" href="Section_start.html#start-7"><span class="std std-ref">-var command-line argument</span></a> to pass the script name as a
|
|
variable to the input script. In the latter case, a
|
|
<a class="reference internal" href="variable.html"><span class="doc">variable</span></a> called “fname” could be used in place of
|
|
SELF, e.g.</p>
|
|
<pre class="literal-block">
|
|
lmp_g++ -var fname in.script < in.script
|
|
</pre>
|
|
<p>The 2nd argument to the jump command is optional. If specified, it is
|
|
treated as a label and the new file is scanned (without executing
|
|
commands) until the label is found, and commands are executed from
|
|
that point forward. This can be used to loop over a portion of the
|
|
input script, as in this example. These commands perform 10 runs,
|
|
each of 10000 steps, and create 10 dump files named file.1, file.2,
|
|
etc. The <a class="reference internal" href="next.html"><span class="doc">next</span></a> command is used to exit the loop after 10
|
|
iterations. When the “a” variable has been incremented for the tenth
|
|
time, it will cause the next jump command to be skipped.</p>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span>variable a loop 10
|
|
label loop
|
|
dump 1 all atom 100 file.$a
|
|
run 10000
|
|
undump 1
|
|
next a
|
|
jump in.lj loop
|
|
</pre></div>
|
|
</div>
|
|
<p>If the jump <em>file</em> argument is a variable, the jump command can be
|
|
used to cause different processor partitions to run different input
|
|
scripts. In this example, LAMMPS is run on 40 processors, with 4
|
|
partitions of 10 procs each. An in.file containing the example
|
|
variable and jump command will cause each partition to run a different
|
|
simulation.</p>
|
|
<pre class="literal-block">
|
|
mpirun -np 40 lmp_ibm -partition 4x10 -in in.file
|
|
</pre>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span>variable f world script.1 script.2 script.3 script.4
|
|
jump $f
|
|
</pre></div>
|
|
</div>
|
|
<p>Here is an example of a loop which checks every 1000 steps if the
|
|
system temperature has reached a certain value, and if so, breaks out
|
|
of the loop to finish the run. Note that any variable could be
|
|
checked, so long as it is current on the timestep when the run
|
|
completes. As explained on the <a class="reference internal" href="variable.html"><span class="doc">variable</span></a> doc page,
|
|
this can be insured by includig the variable in thermodynamic output.</p>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">variable</span> <span class="n">myTemp</span> <span class="n">equal</span> <span class="n">temp</span>
|
|
<span class="n">label</span> <span class="n">loop</span>
|
|
<span class="n">variable</span> <span class="n">a</span> <span class="n">loop</span> <span class="mi">1000</span>
|
|
<span class="n">run</span> <span class="mi">1000</span>
|
|
<span class="k">if</span> <span class="s2">"$</span><span class="si">{myTemp}</span><span class="s2"> < 300.0"</span> <span class="n">then</span> <span class="s2">"jump SELF break"</span>
|
|
<span class="nb">next</span> <span class="n">a</span>
|
|
<span class="n">jump</span> <span class="n">SELF</span> <span class="n">loop</span>
|
|
<span class="n">label</span> <span class="k">break</span>
|
|
<span class="nb">print</span> <span class="s2">"ALL DONE"</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Here is an example of a double loop which uses the if and
|
|
<a class="reference internal" href="#"><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><span class="n">label</span> <span class="n">loopa</span>
|
|
<span class="n">variable</span> <span class="n">a</span> <span class="n">loop</span> <span class="mi">5</span>
|
|
<span class="n">label</span> <span class="n">loopb</span>
|
|
<span class="n">variable</span> <span class="n">b</span> <span class="n">loop</span> <span class="mi">5</span>
|
|
<span class="nb">print</span> <span class="s2">"A,B = $a,$b"</span>
|
|
<span class="n">run</span> <span class="mi">10000</span>
|
|
<span class="k">if</span> <span class="s2">"$b > 2"</span> <span class="n">then</span> <span class="s2">"jump SELF break"</span>
|
|
<span class="nb">next</span> <span class="n">b</span>
|
|
<span class="n">jump</span> <span class="ow">in</span><span class="o">.</span><span class="n">script</span> <span class="n">loopb</span>
|
|
<span class="n">label</span> <span class="k">break</span>
|
|
<span class="n">variable</span> <span class="n">b</span> <span class="n">delete</span>
|
|
<span class="nb">next</span> <span class="n">a</span>
|
|
<span class="n">jump</span> <span class="n">SELF</span> <span class="n">loopa</span>
|
|
</pre></div>
|
|
</div>
|
|
</div>
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions</h2>
|
|
<p>If you jump to a file and it does not contain the specified label,
|
|
LAMMPS will come to the end of the file and exit.</p>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
|
|
<p><a class="reference internal" href="variable.html"><span class="doc">variable</span></a>, <a class="reference internal" href="include.html"><span class="doc">include</span></a>, <a class="reference internal" href="label.html"><span class="doc">label</span></a>,
|
|
<a class="reference internal" href="next.html"><span class="doc">next</span></a></p>
|
|
<p><strong>Default:</strong> none</p>
|
|
</div>
|
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</div>
|
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</div>
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<footer>
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<a href="kspace_modify.html" class="btn btn-neutral float-right" title="kspace_modify command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="info.html" class="btn btn-neutral" title="info command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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