forked from lijiext/lammps
684 lines
48 KiB
HTML
684 lines
48 KiB
HTML
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<title>fix pour command — LAMMPS documentation</title>
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<link rel="top" title="LAMMPS documentation" href="index.html"/>
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<link rel="up" title="Fixes" href="fixes.html"/>
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<link rel="next" title="fix press/berendsen command" href="fix_press_berendsen.html"/>
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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"><a class="reference internal" href="commands.html">Commands</a></li>
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<li class="toctree-l1 current"><a class="reference internal" href="fixes.html">Fixes</a><ul class="current">
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<li class="toctree-l2"><a class="reference internal" href="fix_adapt.html">fix adapt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_adapt_fep.html">fix adapt/fep command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_addforce.html">fix addforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_addtorque.html">fix addtorque command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_append_atoms.html">fix append/atoms command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_atc.html">fix atc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_atom_swap.html">fix atom/swap command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_atom.html">fix ave/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_chunk.html">fix ave/chunk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_correlate.html">fix ave/correlate command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_correlate_long.html">fix ave/correlate/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_histo.html">fix ave/histo command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_histo.html#fix-ave-histo-weight-command">fix ave/histo/weight command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_time.html">fix ave/time command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_aveforce.html">fix aveforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_balance.html">fix balance command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_bond_break.html">fix bond/break command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_bond_create.html">fix bond/create command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_bond_swap.html">fix bond/swap command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_box_relax.html">fix box/relax command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_colvars.html">fix colvars command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_controller.html">fix controller command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_deform.html">fix deform command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_deform.html#fix-deform-kk-command">fix deform/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_deposit.html">fix deposit command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_drag.html">fix drag command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_drude.html">fix drude command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_drude_transform.html">fix drude/transform/direct command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_drude_transform.html#fix-drude-transform-inverse-command">fix drude/transform/inverse command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_dt_reset.html">fix dt/reset command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_efield.html">fix efield command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ehex.html">fix ehex command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_enforce2d.html">fix enforce2d command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_eos_cv.html">fix eos/cv command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_eos_table.html">fix eos/table command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_eos_table_rx.html">fix eos/table/rx command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_evaporate.html">fix evaporate command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_external.html">fix external command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_flow_gauss.html">fix flow/gauss command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_freeze.html">fix freeze command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_gcmc.html">fix gcmc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_gld.html">fix gld command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_gle.html">fix gle command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_gravity.html">fix gravity command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_gravity.html#fix-gravity-omp-command">fix gravity/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_heat.html">fix heat command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_imd.html">fix imd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_indent.html">fix indent command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ipi.html">fix ipi command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_langevin.html">fix langevin command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_langevin.html#fix-langevin-kk-command">fix langevin/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_langevin_drude.html">fix langevin/drude command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_langevin_eff.html">fix langevin/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lb_fluid.html">fix lb/fluid command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lb_momentum.html">fix lb/momentum command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lb_pc.html">fix lb/pc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lb_rigid_pc_sphere.html">fix lb/rigid/pc/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lb_viscous.html">fix lb/viscous command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lineforce.html">fix lineforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_manifoldforce.html">fix manifoldforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_meso.html">fix meso command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_meso_stationary.html">fix meso/stationary command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_momentum.html">fix momentum command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_move.html">fix move command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_msst.html">fix msst command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_neb.html">fix neb command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html">fix nvt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nvt-intel-command">fix nvt/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nvt-kk-command">fix nvt/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nvt-omp-command">fix nvt/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-command">fix npt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-intel-command">fix npt/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-kk-command">fix npt/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-omp-command">fix npt/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nph-command">fix nph command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nph-kk-command">fix nph/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nph-omp-command">fix nph/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh_eff.html">fix nvt/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh_eff.html#fix-npt-eff-command">fix npt/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh_eff.html#fix-nph-eff-command">fix nph/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nph_asphere.html">fix nph/asphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nph_asphere.html#fix-nph-asphere-omp-command">fix nph/asphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nph_body.html">fix nph/body command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nph_sphere.html">fix nph/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nph_sphere.html#fix-nph-sphere-omp-command">fix nph/sphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nphug.html">fix nphug command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nphug.html#fix-nphug-omp-command">fix nphug/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_npt_asphere.html">fix npt/asphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_npt_asphere.html#fix-npt-asphere-omp-command">fix npt/asphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_npt_body.html">fix npt/body command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_npt_sphere.html">fix npt/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_npt_sphere.html#fix-npt-sphere-omp-command">fix npt/sphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve.html">fix nve command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve.html#fix-nve-intel-command">fix nve/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve.html#fix-nve-kk-command">fix nve/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve.html#fix-nve-omp-command">fix nve/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_asphere.html">fix nve/asphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_asphere.html#fix-nve-asphere-intel-command">fix nve/asphere/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_asphere_noforce.html">fix nve/asphere/noforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_body.html">fix nve/body command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_eff.html">fix nve/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_limit.html">fix nve/limit command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_line.html">fix nve/line command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_manifold_rattle.html">fix nve/manifold/rattle command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_noforce.html">fix nve/noforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_sphere.html">fix nve/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_sphere.html#fix-nve-sphere-omp-command">fix nve/sphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_tri.html">fix nve/tri command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_asphere.html">fix nvt/asphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_asphere.html#fix-nvt-asphere-omp-command">fix nvt/asphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_body.html">fix nvt/body command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_manifold_rattle.html">fix nvt/manifold/rattle command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod.html">fix nvt/sllod command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod.html#fix-nvt-sllod-intel-command">fix nvt/sllod/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod.html#fix-nvt-sllod-omp-command">fix nvt/sllod/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod_eff.html">fix nvt/sllod/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sphere.html">fix nvt/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sphere.html#fix-nvt-sphere-omp-command">fix nvt/sphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_oneway.html">fix oneway command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_orient.html">fix orient/fcc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_orient.html#fix-orient-bcc-command">fix orient/bcc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_phonon.html">fix phonon command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_pimd.html">fix pimd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_planeforce.html">fix planeforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_poems.html">fix poems</a></li>
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<li class="toctree-l2 current"><a class="current reference internal" href="#">fix pour command</a><ul>
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<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
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</ul>
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</li>
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<li class="toctree-l2"><a class="reference internal" href="fix_press_berendsen.html">fix press/berendsen command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_print.html">fix print command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_property_atom.html">fix property/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qbmsst.html">fix qbmsst command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html">fix qeq/point command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-shielded-command">fix qeq/shielded command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-slater-command">fix qeq/slater command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-dynamic-command">fix qeq/dynamic command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-fire-command">fix qeq/fire command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html">fix qeq/comb command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html#fix-reax-c-bonds-command">fix reax/c/bonds command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_reaxc_species.html">fix reax/c/species command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_recenter.html">fix recenter command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_restrain.html">fix restrain command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html">fix rigid command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nve-command">fix rigid/nve command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nvt-command">fix rigid/nvt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-npt-command">fix rigid/npt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nph-command">fix rigid/nph command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-small-command">fix rigid/small command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nve-small-command">fix rigid/nve/small command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nvt-small-command">fix rigid/nvt/small command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-npt-small-command">fix rigid/npt/small command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nph-small-command">fix rigid/nph/small command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rx.html">fix rx command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_saed_vtk.html">fix saed/vtk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_setforce.html">fix setforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_setforce.html#fix-setforce-kk-command">fix setforce/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_shake.html">fix shake command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_shake.html#fix-rattle-command">fix rattle command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_shardlow.html">fix shardlow command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd.html">fix smd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd_adjust_dt.html">fix smd/adjust_dt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd_integrate_tlsph.html">fix smd/integrate_tlsph command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd_integrate_ulsph.html">fix smd/integrate_ulsph command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd_move_triangulated_surface.html">fix smd/move_tri_surf command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd_setvel.html">fix smd/setvel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd_wall_surface.html">fix smd/wall_surface command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_spring.html">fix spring command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_spring_chunk.html">fix spring/chunk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_spring_rg.html">fix spring/rg command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_spring_self.html">fix spring/self command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_srd.html">fix srd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_store_force.html">fix store/force command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_store_state.html">fix store/state command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_temp_berendsen.html">fix temp/berendsen command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_temp_csvr.html">fix temp/csvr command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_temp_csvr.html#fix-temp-csld-command">fix temp/csld command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_temp_rescale.html">fix temp/rescale command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_temp_rescale_eff.html">fix temp/rescale/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_tfmc.html">fix tfmc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_thermal_conductivity.html">fix thermal/conductivity command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ti_rs.html">fix ti/rs command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ti_spring.html">fix ti/spring command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_tmd.html">fix tmd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ttm.html">fix ttm command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ttm.html#fix-ttm-mod-command">fix ttm/mod command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_tune_kspace.html">fix tune/kspace command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_vector.html">fix vector command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_viscosity.html">fix viscosity command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_viscous.html">fix viscous command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall.html">fix wall/lj93 command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-lj126-command">fix wall/lj126 command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-lj1043-command">fix wall/lj1043 command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-colloid-command">fix wall/colloid command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-harmonic-command">fix wall/harmonic command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_gran.html">fix wall/gran command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_piston.html">fix wall/piston command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_reflect.html">fix wall/reflect command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_reflect.html#fix-wall-reflect-kk-command">fix wall/reflect/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_region.html">fix wall/region command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_srd.html">fix wall/srd command</a></li>
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</ul>
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<li 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="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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<li>fix pour command</li>
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<div class="section" id="fix-pour-command">
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<span id="index-0"></span><h1>fix pour command</h1>
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<div class="section" id="syntax">
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<h2>Syntax</h2>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">pour</span> <span class="n">N</span> <span class="nb">type</span> <span class="n">seed</span> <span class="n">keyword</span> <span class="n">values</span> <span class="o">...</span>
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</pre></div>
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</div>
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<ul>
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<li><p class="first">ID, group-ID are documented in <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> command</p>
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</li>
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<li><p class="first">pour = style name of this fix command</p>
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</li>
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<li><p class="first">N = # of particles to insert</p>
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</li>
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<li><p class="first">type = atom type to assign to inserted particles (offset for molecule insertion)</p>
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</li>
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<li><p class="first">seed = random # seed (positive integer)</p>
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</li>
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<li><p class="first">one or more keyword/value pairs may be appended to args</p>
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</li>
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<li><p class="first">keyword = <em>region</em> or <em>diam</em> or <em>vol</em> or <em>rate</em> or <em>dens</em> or <em>vel</em> or <em>mol</em> or <em>rigid</em> or <em>shake</em> or <em>ignore</em></p>
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<pre class="literal-block">
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<em>region</em> value = region-ID
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region-ID = ID of region to use as insertion volume
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<em>diam</em> values = dstyle args
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dstyle = <em>one</em> or <em>range</em> or <em>poly</em>
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<em>one</em> args = D
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D = single diameter for inserted particles (distance units)
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<em>range</em> args = Dlo Dhi
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Dlo,Dhi = range of diameters for inserted particles (distance units)
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<em>poly</em> args = Npoly D1 P1 D2 P2 ...
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Npoly = # of (D,P) pairs
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D1,D2,... = diameter for subset of inserted particles (distance units)
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P1,P2,... = percentage of inserted particles with this diameter (0-1)
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<em>id</em> values = idflag
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idflag = <em>max</em> or <em>next</em> = how to choose IDs for inserted particles and molecules
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<em>vol</em> values = fraction Nattempt
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fraction = desired volume fraction for filling insertion volume
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Nattempt = max # of insertion attempts per particle
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<em>rate</em> value = V
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V = z velocity (3d) or y velocity (2d) at which
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insertion volume moves (velocity units)
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<em>dens</em> values = Rholo Rhohi
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Rholo,Rhohi = range of densities for inserted particles (mass/volume units)
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<em>vel</em> values (3d) = vxlo vxhi vylo vyhi vz
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<em>vel</em> values (2d) = vxlo vxhi vy
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vxlo,vxhi = range of x velocities for inserted particles (velocity units)
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vylo,vyhi = range of y velocities for inserted particles (velocity units)
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vz = z velocity (3d) assigned to inserted particles (velocity units)
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vy = y velocity (2d) assigned to inserted particles (velocity units)
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<em>mol</em> value = template-ID
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template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><span class="doc">molecule</span></a> command
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<em>molfrac</em> values = f1 f2 ... fN
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f1 to fN = relative probability of creating each of N molecules in template-ID
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<em>rigid</em> value = fix-ID
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fix-ID = ID of <a class="reference internal" href="fix_rigid.html"><span class="doc">fix rigid/small</span></a> command
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<em>shake</em> value = fix-ID
|
|
fix-ID = ID of <a class="reference internal" href="fix_shake.html"><span class="doc">fix shake</span></a> command
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<em>ignore</em> value = none
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skip any line or triangle particles when detecting possible
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overlaps with inserted particles
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</pre>
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</li>
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</ul>
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</div>
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<div class="section" id="examples">
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<h2>Examples</h2>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix</span> <span class="mi">3</span> <span class="nb">all</span> <span class="n">pour</span> <span class="mi">1000</span> <span class="mi">2</span> <span class="mi">29494</span> <span class="n">region</span> <span class="n">myblock</span>
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<span class="n">fix</span> <span class="mi">2</span> <span class="nb">all</span> <span class="n">pour</span> <span class="mi">10000</span> <span class="mi">1</span> <span class="mi">19985583</span> <span class="n">region</span> <span class="n">disk</span> <span class="n">vol</span> <span class="mf">0.33</span> <span class="mi">100</span> <span class="n">rate</span> <span class="mf">1.0</span> <span class="n">diam</span> <span class="nb">range</span> <span class="mf">0.9</span> <span class="mf">1.1</span>
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<span class="n">fix</span> <span class="mi">2</span> <span class="nb">all</span> <span class="n">pour</span> <span class="mi">10000</span> <span class="mi">1</span> <span class="mi">19985583</span> <span class="n">region</span> <span class="n">disk</span> <span class="n">diam</span> <span class="n">poly</span> <span class="mi">2</span> <span class="mf">0.7</span> <span class="mf">0.4</span> <span class="mf">1.5</span> <span class="mf">0.6</span>
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<span class="n">fix</span> <span class="n">ins</span> <span class="nb">all</span> <span class="n">pour</span> <span class="mi">500</span> <span class="mi">1</span> <span class="mi">4767548</span> <span class="n">vol</span> <span class="mf">0.8</span> <span class="mi">10</span> <span class="n">region</span> <span class="n">slab</span> <span class="n">mol</span> <span class="nb">object</span> <span class="n">rigid</span> <span class="n">myRigid</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>Insert finite-size particles or molecules into the simulation box
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every few timesteps within a specified region until N particles or
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molecules have been inserted. This is typically used to model the
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pouring of granular particles into a container under the influence of
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gravity. For the remainder of this doc page, a single inserted atom
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or molecule is referred to as a “particle”.</p>
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<p>If inserted particles are individual atoms, they are assigned the
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|
specified atom type. If they are molecules, the type of each atom in
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the inserted molecule is specified in the file read by the
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<a class="reference internal" href="molecule.html"><span class="doc">molecule</span></a> command, and those values are added to the
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specified atom type. E.g. if the file specifies atom types 1,2,3, and
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those are the atom types you want for inserted molecules, then specify
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<em>type</em> = 0. If you specify <em>type</em> = 2, the in the inserted molecule
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will have atom types 3,4,5.</p>
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<p>All atoms in the inserted particle are assigned to two groups: the
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default group “all” and the group specified in the fix pour command
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(which can also be “all”).</p>
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<p>This command must use the <em>region</em> keyword to define an insertion
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volume. The specified region must have been previously defined with a
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<a class="reference internal" href="region.html"><span class="doc">region</span></a> command. It must be of type <em>block</em> or a z-axis
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<em>cylinder</em> and must be defined with side = <em>in</em>. The cylinder style
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of region can only be used with 3d simulations.</p>
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|
<p>Individual atoms are inserted, unless the <em>mol</em> keyword is used. It
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|
specifies a <em>template-ID</em> previously defined using the
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|
<a class="reference internal" href="molecule.html"><span class="doc">molecule</span></a> command, which reads a file that defines the
|
|
molecule. The coordinates, atom types, center-of-mass, moments of
|
|
inertia, etc, as well as any bond/angle/etc and special neighbor
|
|
information for the molecule can be specified in the molecule file.
|
|
See the <a class="reference internal" href="molecule.html"><span class="doc">molecule</span></a> command for details. The only
|
|
settings required to be in this file are the coordinates and types of
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|
atoms in the molecule.</p>
|
|
<p>If the molecule template contains more than one molecule, the relative
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|
probability of depositing each molecule can be specified by the
|
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<em>molfrac</em> keyword. N relative probablities, each from 0.0 to 1.0, are
|
|
specified, where N is the number of molecules in the template. Each
|
|
time a molecule is inserted, a random number is used to sample from
|
|
the list of relative probabilities. The N values must sum to 1.0.</p>
|
|
<p>If you wish to insert molecules via the <em>mol</em> keyword, that will be
|
|
treated as rigid bodies, use the <em>rigid</em> keyword, specifying as its
|
|
value the ID of a separate <a class="reference internal" href="fix_rigid.html"><span class="doc">fix rigid/small</span></a>
|
|
command which also appears in your input script.</p>
|
|
<p>If you wish to insert molecules via the <em>mol</em> keyword, that will have
|
|
their bonds or angles constrained via SHAKE, use the <em>shake</em> keyword,
|
|
specifying as its value the ID of a separate <a class="reference internal" href="fix_shake.html"><span class="doc">fix shake</span></a> command which also appears in your input script.</p>
|
|
<p>Each timestep particles are inserted, they are placed randomly inside
|
|
the insertion volume so as to mimic a stream of poured particles. If
|
|
they are molecules they are also oriented randomly. Each atom in the
|
|
particle is tested for overlaps with existing particles, including
|
|
effects due to periodic boundary conditions if applicable. If an
|
|
overlap is detected, another random insertion attempt is made; see the
|
|
<em>vol</em> keyword discussion below. The larger the volume of the
|
|
insertion region, the more particles that can be inserted at any one
|
|
timestep. Particles are inserted again after enough time has elapsed
|
|
that the previously inserted particles fall out of the insertion
|
|
volume under the influence of gravity. Insertions continue every so
|
|
many timesteps until the desired # of particles has been inserted.</p>
|
|
<div class="admonition note">
|
|
<p class="first admonition-title">Note</p>
|
|
<p class="last">If you are monitoring the temperature of a system where the
|
|
particle count is changing due to adding particles, you typically
|
|
should use the <a class="reference internal" href="compute_modify.html"><span class="doc">compute_modify dynamic yes</span></a>
|
|
command for the temperature compute you are using.</p>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<p>All other keywords are optional with defaults as shown below.</p>
|
|
<p>The <em>diam</em> option is only used when inserting atoms and specifes the
|
|
diameters of inserted particles. There are 3 styles: <em>one</em>, <em>range</em>,
|
|
or <em>poly</em>. For <em>one</em>, all particles will have diameter <em>D</em>. For
|
|
<em>range</em>, the diameter of each particle will be chosen randomly and
|
|
uniformly between the specified <em>Dlo</em> and <em>Dhi</em> bounds. For <em>poly</em>, a
|
|
series of <em>Npoly</em> diameters is specified. For each diameter a
|
|
percentage value from 0.0 to 1.0 is also specified. The <em>Npoly</em>
|
|
percentages must sum to 1.0. For the example shown above with “diam 2
|
|
0.7 0.4 1.5 0.6”, all inserted particles will have a diameter of 0.7
|
|
or 1.5. 40% of the particles will be small; 60% will be large.</p>
|
|
<p>Note that for molecule insertion, the diameters of individual atoms in
|
|
the molecule can be specified in the file read by the
|
|
<a class="reference internal" href="molecule.html"><span class="doc">molecule</span></a> command. If not specified, the diameter of
|
|
each atom in the molecule has a default diameter of 1.0.</p>
|
|
<p>The <em>id</em> option has two settings which are used to determine the atom
|
|
or molecule IDs to assign to inserted particles/molecules. In both
|
|
cases a check is done of the current system to find the maximum
|
|
current atom and molecule ID of any existing particle. Newly inserted
|
|
particles and molecules are assigned IDs that increment those max
|
|
values. For the <em>max</em> setting, which is the default, this check is
|
|
done at every insertion step, which allows for particles to leave the
|
|
system, and their IDs to potentially be re-used. For the <em>next</em>
|
|
setting this check is done only once when the fix is specified, which
|
|
can be more efficient if you are sure particles will not be added in
|
|
some other way.</p>
|
|
<p>The <em>vol</em> option specifies what volume fraction of the insertion
|
|
volume will be filled with particles. For particles with a size
|
|
specified by the <em>diam range</em> keyword, they are assumed to all be of
|
|
maximum diamter <em>Dhi</em> for purposes of computing their contribution to
|
|
the volume fraction.</p>
|
|
<p>The higher the volume fraction value, the more particles are inserted
|
|
each timestep. Since inserted particles cannot overlap, the maximum
|
|
volume fraction should be no higher than about 0.6. Each timestep
|
|
particles are inserted, LAMMPS will make up to a total of M tries to
|
|
insert the new particles without overlaps, where M = # of inserted
|
|
particles * Nattempt. If LAMMPS is unsuccessful at completing all
|
|
insertions, it prints a warning.</p>
|
|
<p>The <em>dens</em> and <em>vel</em> options enable inserted particles to have a range
|
|
of densities or xy velocities. The specific values for a particular
|
|
inserted particle will be chosen randomly and uniformly between the
|
|
specified bounds. Internally, the density value for a particle is
|
|
converted to a mass, based on the radius (volume) of the particle.
|
|
The <em>vz</em> or <em>vy</em> value for option <em>vel</em> assigns a z-velocity (3d) or
|
|
y-velocity (2d) to each inserted particle.</p>
|
|
<p>The <em>rate</em> option moves the insertion volume in the z direction (3d)
|
|
or y direction (2d). This enables pouring particles from a
|
|
successively higher height over time.</p>
|
|
<p>The <em>ignore</em> option is useful when running a simulation that used line
|
|
segment (2d) or triangle (3d) particles, typically to define
|
|
boundaries for spherical granular particles to interact with. See the
|
|
<a class="reference internal" href="atom_style.html"><span class="doc">atom_style line or tri</span></a> command for details. Lines
|
|
and triangles store their size, and if the size is large it may
|
|
overlap (in a spherical sense) with the insertion region, even if the
|
|
line/triangle is oriented such that there is no actual overlap. This
|
|
can prevent particles from being inserted. The <em>ignore</em> keyword
|
|
causes the overlap check to skip any line or triangle particles.
|
|
Obviously you should only use it if there is in fact no overlap of the
|
|
line or triangle particles with the insertion region.</p>
|
|
<hr class="docutils" />
|
|
<p><strong>Restart, fix_modify, output, run start/stop, minimize info:</strong></p>
|
|
<p>No information about this fix is written to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>. This means you must be careful when restarting a
|
|
pouring simulation, when the restart file was written in the middle of
|
|
the pouring operation. Specifically, you should use a new fix pour
|
|
command in the input script for the restarted simulation that
|
|
continues the operation. You will need to adjust the arguments of the
|
|
original fix pour command to do this.</p>
|
|
<p>Also note that because the state of the random number generator is not
|
|
saved in restart files, you cannot do “exact” restarts with this fix,
|
|
where the simulation continues on the same as if no restart had taken
|
|
place. However, in a statistical sense, a restarted simulation should
|
|
produce the same behavior if you adjust the fix pour parameters
|
|
appropriately.</p>
|
|
<p>None of the <a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a> options are relevant to this
|
|
fix. No global or per-atom quantities are stored by this fix for
|
|
access by various <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">output commands</span></a>. No
|
|
parameter of this fix can be used with the <em>start/stop</em> keywords of
|
|
the <a class="reference internal" href="run.html"><span class="doc">run</span></a> command. This fix is not invoked during <a class="reference internal" href="minimize.html"><span class="doc">energy minimization</span></a>.</p>
|
|
</div>
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions</h2>
|
|
<p>This fix is part of the GRANULAR package. It is only enabled if
|
|
LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span class="std std-ref">Making LAMMPS</span></a> section for more info.</p>
|
|
<p>For 3d simulations, a gravity fix in the -z direction must be defined
|
|
for use in conjunction with this fix. For 2d simulations, gravity
|
|
must be defined in the -y direction.</p>
|
|
<p>The specified insertion region cannot be a “dynamic” region, as
|
|
defined by the <a class="reference internal" href="region.html"><span class="doc">region</span></a> command.</p>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
|
|
<p><a class="reference internal" href="fix_deposit.html"><span class="doc">fix deposit</span></a>, <a class="reference internal" href="fix_gravity.html"><span class="doc">fix gravity</span></a>,
|
|
<a class="reference internal" href="region.html"><span class="doc">region</span></a></p>
|
|
</div>
|
|
<div class="section" id="default">
|
|
<h2>Default</h2>
|
|
<p>Insertions are performed for individual particles, i.e. no <em>mol</em>
|
|
setting is defined. If the <em>mol</em> keyword is used, the default for
|
|
<em>molfrac</em> is an equal probabilities for all molecules in the template.
|
|
Additional option defaults are diam = one 1.0, dens = 1.0 1.0, vol =
|
|
0.25 50, rate = 0.0, vel = 0.0 0.0 0.0 0.0 0.0 (for 3d), vel = 0.0 0.0 0.0
|
|
(for 2d), and id = max.</p>
|
|
</div>
|
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</div>
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<footer>
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