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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15600 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-09-20 16:14:15 +00:00
parent df0ed58bbd
commit af4a42345f
8 changed files with 137 additions and 767 deletions
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<!DOCTYPE html>
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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 current"><a class="reference internal" href="fixes.html">Fixes</a><ul class="current">
<li class="toctree-l2"><a class="reference internal" href="fix_adapt.html">fix adapt command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_adapt_fep.html">fix adapt/fep command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_addforce.html">fix addforce command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_addtorque.html">fix addtorque command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_append_atoms.html">fix append/atoms command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_atc.html">fix atc command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_atom_swap.html">fix atom/swap command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_ave_atom.html">fix ave/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_ave_chunk.html">fix ave/chunk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_ave_correlate.html">fix ave/correlate command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_ave_correlate_long.html">fix ave/correlate/long command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_ave_histo.html">fix ave/histo command</a></li>
<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>
<li class="toctree-l2"><a class="reference internal" href="fix_ave_time.html">fix ave/time command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_aveforce.html">fix aveforce command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_balance.html">fix balance command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_bond_break.html">fix bond/break command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_bond_create.html">fix bond/create command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_bond_swap.html">fix bond/swap command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_box_relax.html">fix box/relax command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_colvars.html">fix colvars command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_controller.html">fix controller command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_deform.html">fix deform command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_deform.html#fix-deform-kk-command">fix deform/kk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_deposit.html">fix deposit command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_drag.html">fix drag command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_drude.html">fix drude command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_drude_transform.html">fix drude/transform/direct command</a></li>
<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>
<li class="toctree-l2"><a class="reference internal" href="fix_dt_reset.html">fix dt/reset command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_efield.html">fix efield command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_ehex.html">fix ehex command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_enforce2d.html">fix enforce2d command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_eos_cv.html">fix eos/cv command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_eos_table.html">fix eos/table command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_eos_table_rx.html">fix eos/table/rx command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_evaporate.html">fix evaporate command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_external.html">fix external command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_flow_gauss.html">fix flow/gauss command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_freeze.html">fix freeze command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_gcmc.html">fix gcmc command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_gld.html">fix gld command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_gle.html">fix gle command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_gravity.html">fix gravity command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_gravity.html#fix-gravity-omp-command">fix gravity/omp command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_heat.html">fix heat command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_imd.html">fix imd command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_indent.html">fix indent command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_ipi.html">fix ipi command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_langevin.html">fix langevin command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_langevin.html#fix-langevin-kk-command">fix langevin/kk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_langevin_drude.html">fix langevin/drude command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_langevin_eff.html">fix langevin/eff command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_lb_fluid.html">fix lb/fluid command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_lb_momentum.html">fix lb/momentum command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_lb_pc.html">fix lb/pc command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_lb_rigid_pc_sphere.html">fix lb/rigid/pc/sphere command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_lb_viscous.html">fix lb/viscous command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_lineforce.html">fix lineforce command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_manifoldforce.html">fix manifoldforce command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_meso.html">fix meso command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_meso_stationary.html">fix meso/stationary command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_momentum.html">fix momentum command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_move.html">fix move command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_msst.html">fix msst command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_neb.html">fix neb command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html">fix nvt command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nvt-intel-command">fix nvt/intel command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nvt-kk-command">fix nvt/kk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nvt-omp-command">fix nvt/omp command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-command">fix npt command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-intel-command">fix npt/intel command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-kk-command">fix npt/kk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-omp-command">fix npt/omp command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nph-command">fix nph command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nph-kk-command">fix nph/kk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nph-omp-command">fix nph/omp command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nh_eff.html">fix nvt/eff command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nh_eff.html#fix-npt-eff-command">fix npt/eff command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nh_eff.html#fix-nph-eff-command">fix nph/eff command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nph_asphere.html">fix nph/asphere command</a></li>
<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>
<li class="toctree-l2"><a class="reference internal" href="fix_nph_body.html">fix nph/body command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nph_sphere.html">fix nph/sphere command</a></li>
<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>
<li class="toctree-l2"><a class="reference internal" href="fix_nphug.html">fix nphug command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nphug.html#fix-nphug-omp-command">fix nphug/omp command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_npt_asphere.html">fix npt/asphere command</a></li>
<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>
<li class="toctree-l2"><a class="reference internal" href="fix_npt_body.html">fix npt/body command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_npt_sphere.html">fix npt/sphere command</a></li>
<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>
<li class="toctree-l2"><a class="reference internal" href="fix_nve.html">fix nve command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nve.html#fix-nve-intel-command">fix nve/intel command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nve.html#fix-nve-kk-command">fix nve/kk command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nve.html#fix-nve-omp-command">fix nve/omp command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nve_asphere.html">fix nve/asphere command</a></li>
<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>
<li class="toctree-l2"><a class="reference internal" href="fix_nve_asphere_noforce.html">fix nve/asphere/noforce command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nve_body.html">fix nve/body command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nve_eff.html">fix nve/eff command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nve_limit.html">fix nve/limit command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nve_line.html">fix nve/line command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nve_manifold_rattle.html">fix nve/manifold/rattle command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nve_noforce.html">fix nve/noforce command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nve_sphere.html">fix nve/sphere command</a></li>
<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>
<li class="toctree-l2"><a class="reference internal" href="fix_nve_tri.html">fix nve/tri command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nvt_asphere.html">fix nvt/asphere command</a></li>
<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>
<li class="toctree-l2"><a class="reference internal" href="fix_nvt_body.html">fix nvt/body command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nvt_manifold_rattle.html">fix nvt/manifold/rattle command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod.html">fix nvt/sllod command</a></li>
<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>
<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>
<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod_eff.html">fix nvt/sllod/eff command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sphere.html">fix nvt/sphere command</a></li>
<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>
<li class="toctree-l2"><a class="reference internal" href="fix_oneway.html">fix oneway command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_orient.html">fix orient/fcc command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_orient.html#fix-orient-bcc-command">fix orient/bcc command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_phonon.html">fix phonon command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_pimd.html">fix pimd command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_planeforce.html">fix planeforce command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_poems.html">fix poems</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_pour.html">fix pour command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_press_berendsen.html">fix press/berendsen command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_print.html">fix print command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_property_atom.html">fix property/atom command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_qbmsst.html">fix qbmsst command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html">fix qeq/point command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-shielded-command">fix qeq/shielded command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-slater-command">fix qeq/slater command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-dynamic-command">fix qeq/dynamic command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-fire-command">fix qeq/fire command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html">fix qeq/comb command</a></li>
<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>
<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
<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>
<li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
<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>
<li class="toctree-l2"><a class="reference internal" href="fix_reaxc_species.html">fix reax/c/species command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_recenter.html">fix recenter command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_restrain.html">fix restrain command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html">fix rigid command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nve-command">fix rigid/nve command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nvt-command">fix rigid/nvt command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-npt-command">fix rigid/npt command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nph-command">fix rigid/nph command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-small-command">fix rigid/small command</a></li>
<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_srd.html">fix srd 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>
<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_rescale.html">fix temp/rescale command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_tfmc.html">fix tfmc command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_thermal_conductivity.html">fix thermal/conductivity command</a></li>
<li class="toctree-l2 current"><a class="current reference internal" href="#">fix ti/rs command</a><ul>
<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="fix_ti_spring.html">fix ti/spring command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_tmd.html">fix tmd command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_ttm.html">fix ttm command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_ttm.html#fix-ttm-mod-command">fix ttm/mod command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_tune_kspace.html">fix tune/kspace command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_vector.html">fix vector command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_viscosity.html">fix viscosity command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_viscous.html">fix viscous command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_wall.html">fix wall/lj93 command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-lj126-command">fix wall/lj126 command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-lj1043-command">fix wall/lj1043 command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-colloid-command">fix wall/colloid command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-harmonic-command">fix wall/harmonic command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_wall_gran.html">fix wall/gran command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_wall_piston.html">fix wall/piston command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_wall_reflect.html">fix wall/reflect command</a></li>
<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>
<li class="toctree-l2"><a class="reference internal" href="fix_wall_region.html">fix wall/region command</a></li>
<li class="toctree-l2"><a class="reference internal" href="fix_wall_srd.html">fix wall/srd command</a></li>
</ul>
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<li class="toctree-l1"><a class="reference internal" href="computes.html">Computes</a></li>
<li class="toctree-l1"><a class="reference internal" href="pairs.html">Pair Styles</a></li>
<li class="toctree-l1"><a class="reference internal" href="bonds.html">Bond Styles</a></li>
<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
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<div class="section" id="fix-ti-rs-command">
<span id="index-0"></span><h1>fix ti/rs command</h1>
<div class="section" id="syntax">
<h2>Syntax</h2>
<pre class="literal-block">
fix ID group-ID ti/rs lambda_initial lambda_final t_switch t_equil keyword value ...
</pre>
<ul class="simple">
<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> command</li>
<li>ti/rs = style name of this fix command</li>
<li>lambda_initial/lambda_final = initial/final values of the coupling parameter</li>
<li>t_switch/t_equil = number of steps of the switching/equilibration procedure</li>
<li>keyword = <em>function</em></li>
</ul>
<pre class="literal-block">
<em>function</em> value = function-ID
function-ID = ID of the switching function (1, 2 or 3)
</pre>
<p><strong>Example:</strong></p>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix</span> <span class="n">ref</span> <span class="nb">all</span> <span class="n">ti</span><span class="o">/</span><span class="n">rs</span> <span class="mf">50.0</span> <span class="mi">2000</span> <span class="mi">1000</span>
<span class="n">fix</span> <span class="n">vf</span> <span class="n">vacancy</span> <span class="n">ti</span><span class="o">/</span><span class="n">rs</span> <span class="mf">10.0</span> <span class="mi">70000</span> <span class="mi">50000</span> <span class="n">function</span> <span class="mi">2</span>
</pre></div>
</div>
</div>
<div class="section" id="description">
<h2>Description</h2>
<p>This fix allows you to compute the free energy temperature dependence
by performing a thermodynamic integration procedure known as
Reversible Scaling <a class="reference internal" href="#dekoning99"><span class="std std-ref">(de Koning99,</span></a> <a class="reference internal" href="#dekoning00a"><span class="std std-ref">de Koning00a)</span></a>. The thermodynamic integration is performed
using the nonequilibrium method of Adiabatic Switching
<a class="reference internal" href="fix_ti_spring.html#watanabe"><span class="std std-ref">(Watanabe,</span></a> <a class="reference internal" href="fix_ti_spring.html#dekoning96"><span class="std std-ref">de Koning96)</span></a>.</p>
<p>The forces on the atoms are dynamically scaled during the simulation,
the rescaling is done in the following manner:</p>
<img alt="_images/fix_ti_rs_force.jpg" class="align-center" src="_images/fix_ti_rs_force.jpg" />
<p>where F_int is the total force on the atoms due to the interatomic
potential and lambda is the coupling parameter of the thermodynamic
integration.</p>
<p>The fix acts as follows: during the first <em>t_equil</em> steps after the
fix is defined the value of lambda is <em>lambda_initial</em> , this is the
period to equilibrate the system in the lambda = <em>lambda_initial</em>
state. After this the value of lambda changes continuously from
<em>lambda_initial</em> to <em>lambda_final</em> according to the function defined
using the keyword <em>function</em> (described below), this is done in
<em>t_switch</em> steps. Then comes the second equilibration period of
<em>t_equil</em> to equilibrate the system in the lambda = <em>lambda_final</em>
state. After that the switching back to the lambda = <em>lambda_initial</em>
state is done using <em>t_switch</em> timesteps and following the same
switching function. After this period the value of lambda is kept
equal to <em>lambda_initial</em> indefinitely or until a <a class="reference internal" href="unfix.html"><span class="doc">unfix</span></a>
erase the fix.</p>
<p>The description of thermodynamic integration in both directions is
done in <a class="reference internal" href="#dekoning00b"><span class="std std-ref">de Koning00b</span></a>, the main reason is to try to
eliminate the dissipated heat due to the nonequilibrium process.</p>
<p>The <em>function</em> keyword allows the use of three different switching
rates. The option <em>1</em> results in a constant rescaling where the lambda
parameter changes at a constant rate during the switching time
according to the switching function</p>
<img alt="_images/fix_ti_rs_function_1.jpg" class="align-center" src="_images/fix_ti_rs_function_1.jpg" />
<p>where tau is the scaled time variable t/t_switch. This switching
function has the characteristic that the temperature scaling is faster
at temperatures closer to the final temperature of the procedure. The
option number <em>2</em> performs the switching at a rate defined by the
following switching function</p>
<img alt="_images/fix_ti_rs_function_2.jpg" class="align-center" src="_images/fix_ti_rs_function_2.jpg" />
<p>This switching function has the characteristic that the temperature
scaling occurs at a constant rate during all the procedure. The option
number <em>3</em> performs the switching at a rate defined by the following
switching function</p>
<img alt="_images/fix_ti_rs_function_3.jpg" class="align-center" src="_images/fix_ti_rs_function_3.jpg" />
<p>This switching function has the characteristic that the temperature
scaling is faster at temperatures closer to the initial temperature of
the procedure.</p>
<p>An example script using this command is provided in the
examples/USER/misc/ti directory.</p>
<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>.</p>
<p>This fix computes a global vector quantitie which can be accessed by
various <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">output commands</span></a>. The vector has
2 positions, the first one is the coupling parameter lambda and the
second one is the time derivative of lambda. The scalar and vector
values calculated by this fix are &#8220;extensive&#8221;.</p>
<p>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.</p>
<p>The forces due to this fix are imposed during an energy minimization,
invoked by the <a class="reference internal" href="minimize.html"><span class="doc">minimize</span></a> command.</p>
</div>
<div class="section" id="related-commands">
<h2>Related commands</h2>
<p><a class="reference internal" href="fix_ti_spring.html"><span class="doc">fix ti/spring</span></a></p>
</div>
<div class="section" id="restrictions">
<h2>Restrictions</h2>
<p>This command is part of the USER-MISC package. It is only enabled if
LAMMPS was built with those packages. 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>
</div>
<div class="section" id="default">
<h2>Default</h2>
<p>The keyword default is function = 1.</p>
<hr class="docutils" />
<p id="dekoning99"><strong>(de Koning 99)</strong> M. de Koning, A. Antonelli and S. Yip, Phys Rev Lett, 83, 3973 (1999).</p>
<p id="watanabe"><strong>(Watanabe)</strong> M. Watanabe and W. P. Reinhardt, Phys Rev Lett, 65, 3301 (1990).</p>
<p id="dekoning96"><strong>(de Koning 96)</strong> M. de Koning and A. Antonelli, Phys Rev E, 53, 465 (1996).</p>
<p id="dekoning00a"><strong>(de Koning 00a)</strong> M. de Koning, A. Antonelli and S. Yip, J Chem Phys, 115, 11025 (2000).</p>
<p id="dekoning00b"><strong>(de Koning 00b)</strong> M. de Koning et al., Computing in Science &amp; Engineering, 2, 88 (2000).</p>
</div>
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140
doc/src/fix_ti_rs.txt
View File

@ -1,140 +0,0 @@
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
fix ti/rs command :h3
[Syntax:]
fix ID group-ID ti/rs lambda_initial lambda_final t_switch t_equil keyword value ... :pre
ID, group-ID are documented in "fix"_fix.html command :ulb,l
ti/rs = style name of this fix command :l
lambda_initial/lambda_final = initial/final values of the coupling parameter :l
t_switch/t_equil = number of steps of the switching/equilibration procedure :l
keyword = {function} :l
{function} value = function-ID
function-ID = ID of the switching function (1, 2 or 3) :pre
:ule
[Example:]
fix ref all ti/rs 50.0 2000 1000
fix vf vacancy ti/rs 10.0 70000 50000 function 2 :pre
[Description:]
This fix allows you to compute the free energy temperature dependence
by performing a thermodynamic integration procedure known as
Reversible Scaling "(de Koning99,"_#deKoning99 "de
Koning00a)"_#deKoning00a. The thermodynamic integration is performed
using the nonequilibrium method of Adiabatic Switching
"(Watanabe,"_#Watanabe "de Koning96)"_#deKoning96.
The forces on the atoms are dynamically scaled during the simulation,
the rescaling is done in the following manner:
:c,image(Eqs/fix_ti_rs_force.jpg)
where F_int is the total force on the atoms due to the interatomic
potential and lambda is the coupling parameter of the thermodynamic
integration.
The fix acts as follows: during the first {t_equil} steps after the
fix is defined the value of lambda is {lambda_initial} , this is the
period to equilibrate the system in the lambda = {lambda_initial}
state. After this the value of lambda changes continuously from
{lambda_initial} to {lambda_final} according to the function defined
using the keyword {function} (described below), this is done in
{t_switch} steps. Then comes the second equilibration period of
{t_equil} to equilibrate the system in the lambda = {lambda_final}
state. After that the switching back to the lambda = {lambda_initial}
state is done using {t_switch} timesteps and following the same
switching function. After this period the value of lambda is kept
equal to {lambda_initial} indefinitely or until a "unfix"_unfix.html
erase the fix.
The description of thermodynamic integration in both directions is
done in "de Koning00b"_#deKoning00b, the main reason is to try to
eliminate the dissipated heat due to the nonequilibrium process.
The {function} keyword allows the use of three different switching
rates. The option {1} results in a constant rescaling where the lambda
parameter changes at a constant rate during the switching time
according to the switching function
:c,image(Eqs/fix_ti_rs_function_1.jpg)
where tau is the scaled time variable t/t_switch. This switching
function has the characteristic that the temperature scaling is faster
at temperatures closer to the final temperature of the procedure. The
option number {2} performs the switching at a rate defined by the
following switching function
:c,image(Eqs/fix_ti_rs_function_2.jpg)
This switching function has the characteristic that the temperature
scaling occurs at a constant rate during all the procedure. The option
number {3} performs the switching at a rate defined by the following
switching function
:c,image(Eqs/fix_ti_rs_function_3.jpg)
This switching function has the characteristic that the temperature
scaling is faster at temperatures closer to the initial temperature of
the procedure.
An example script using this command is provided in the
examples/USER/misc/ti directory.
[Restart, fix_modify, output, run start/stop, minimize info:]
No information about this fix is written to "binary restart
files"_restart.html.
This fix computes a global vector quantitie which can be accessed by
various "output commands"_Section_howto.html#howto_15. The vector has
2 positions, the first one is the coupling parameter lambda and the
second one is the time derivative of lambda. The scalar and vector
values calculated by this fix are "extensive".
No parameter of this fix can be used with the {start/stop} keywords of
the "run"_run.html command.
The forces due to this fix are imposed during an energy minimization,
invoked by the "minimize"_minimize.html command.
[Related commands:]
"fix ti/spring"_fix_ti_spring.html
[Restrictions:]
This command is part of the USER-MISC package. It is only enabled if
LAMMPS was built with those packages. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
[Default:]
The keyword default is function = 1.
:line
:link(deKoning99)
[(de Koning 99)] M. de Koning, A. Antonelli and S. Yip, Phys Rev Lett, 83, 3973 (1999).
:link(Watanabe)
[(Watanabe)] M. Watanabe and W. P. Reinhardt, Phys Rev Lett, 65, 3301 (1990).
:link(deKoning96)
[(de Koning 96)] M. de Koning and A. Antonelli, Phys Rev E, 53, 465 (1996).
:link(deKoning00a)
[(de Koning 00a)] M. de Koning, A. Antonelli and S. Yip, J Chem Phys, 115, 11025 (2000).
:link(deKoning00b)
[(de Koning 00b)] M. de Koning et al., Computing in Science & Engineering, 2, 88 (2000).

146
doc/src/fix_ti_spring.txt
View File

@ -10,12 +10,13 @@ fix ti/spring command :h3
[Syntax:]
fix ID group-ID ti/spring K t_switch t_equil keyword value ... :pre
fix ID group-ID ti/spring k t_s t_eq keyword value ... :pre
ID, group-ID are documented in "fix"_fix.html command :ulb,l
ti/spring = style name of this fix command :l
K = spring constant (force/distance units) :l
t_switch/t_equil = number of steps of the switching/equilibration procedure :l
k = spring constant (force/distance units) :l
t_eq = number of steps for the equilibration procedure :l
t_s = number of steps for the switching procedure :l
zero or more keyword/value pairs may be appended to args :l
keyword = {function} :l
{function} value = function-ID
@ -24,74 +25,87 @@ keyword = {function} :l
[Example:]
fix ref all ti/spring 50.0 2000 1000 function 2 :pre
fix 1 all ti/spring 50.0 2000 1000 function 2 :pre
[Description:]
This fix allows you to compute the free energy of solids by performing
a thermodynamic integration between the solid of interest and an
Einstein crystal "(Frenkel)"_#Frenkel. The thermodynamic integration
is performed using the nonequilibrium method of Adiabatic Switching
"(Watanabe,"_#Watanabe "de Koning96)"_#deKoning96.
This fix allows you to compute the free energy of crystalline solids
by performing a nonequilibrium thermodynamic integration between the
solid of interest and an Einstein crystal. A detailed explanation of
how to use this command and choose its parameters for optimal
performance and accuracy is given in the paper by
"Freitas"_#Freitas. The paper also presents a short summary of the
theory of nonequilibrium thermodynamic integrations.
A spring force is applied independently to each atom in the group to
tether it to its initial position. The initial position for each atom
is its location at the time the fix command was issued. More details
about the springs are available in "fix
spring/self"_fix_spring_self.html. The forces on the atoms are
dynamically scaled during the simulation, the rescaling is done in the
following manner:
The thermodynamic integration procedure is performed by rescaling the
force on each atom. Given an atomic configuration the force (F) on
each atom is given by
:c,image(Eqs/fix_ti_spring_force.jpg)
where F_harm is the force due to the springs, F_solid is the total
force on the atoms due to the interatomic potential and lambda is the
coupling parameter of the thermodynamic integration.
where F_solid is the force that acts on an atom due to an interatomic
potential ({e.g.} EAM potential), F_harm is the force due to the
Einstein crystal harmonic spring, and lambda is the coupling parameter
of the thermodynamic integration. An Einstein crystal is a solid where
each atom is attached to its equilibrium position by a harmonic spring
with spring constant {k}. With this fix a spring force is applied
independently to each atom in the group defined by the fix to tether
it to its initial position. The initial position of each atom is its
position at the time the fix command was issued.
The fix acts as follows: during the first {t_equil} steps after the
fix is defined the value of lambda is zero, this is the period to
The fix acts as follows: during the first {t_eq} steps after the fix
is defined the value of lambda is zero. This is the period to
equilibrate the system in the lambda = 0 state. After this the value
of lambda changes continuously from 0 to 1 according to the function
defined using the keyword {function} (described below), this is done
in {t_switch} steps. Then comes the second equilibration period of
{t_equil} to equilibrate the system in the lambda = 1 state. After
that the switching back to the lambda = 0 state is made using
{t_switch} timesteps and following the same switching function. After
this period the value of lambda is kept equal to zero and the fix has
no action in the dynamics of the system anymore.
of lambda changes dynamically during the simulation from 0 to 1
according to the function defined using the keyword {function}
(described below), this switching from lambda from 0 to 1 is done in
{t_s} steps. Then comes the second equilibration period of {t_eq} to
equilibrate the system in the lambda = 1 state. After that, the
switching back to the lambda = 0 state is made using {t_s} timesteps
and following the same switching function. After this period the value
of lambda is kept equal to zero and the fix has no other effect on the
dynamics of the system.
The description of thermodynamic integration in both directions is
done in "de Koning97"_#deKoning97, the main reason is to try to
eliminate the dissipated heat due to the nonequilibrium process.
The processes described above is known as nonequilibrium thermodynamic
integration and is has been shown ("Freitas"_#Freitas) to present a
much superior efficiency when compared to standard equilibrium
methods. The reason why the switching it is made in both directions
(potential to Einstein crystal and back) is to eliminate the
dissipated heat due to the nonequilibrium process. Further details
about nonequilibrium thermodynamic integration and its implementation
in LAMMPS is available in "Freitas"_#Freitas.
The {function} keyword allows the use of two different switching
rates, the option {1} results in a constant rescaling where the lambda
parameter changes at a constant rate during the switching time
according to the switching function
The {function} keyword allows the use of two different lambda
paths. Option {1} results in a constant rate of change of lambda with
time:
:c,image(Eqs/fix_ti_spring_function_1.jpg)
where tau is the scaled time variable t/t_switch. The option number
{2} performs the switching at a rate defined by the following
switching function
where tau is the scaled time variable {t/t_s}. The option {2} performs
the lambda switching at a rate defined by the following switching
function
:c,image(Eqs/fix_ti_spring_function_2.jpg)
This function has zero slope as lambda approaches its extreme values
(0 and 1), according to ("de Koning96)"_#deKoning96 this results in
(0 and 1), according to "de Koning"_#deKoning96 this results in
smaller fluctuations on the integral to be computed on the
thermodynamic integration.
thermodynamic integration. The use of option {2} is recommended since
it results in better accuracy and less dissipation without any
increase in computational resources cost.
NOTE: It is importante to keep the center of mass fixed during the
thermodynamic integration, a non-zero total velocity will result in
divergencies during the integration due to the fact that the atoms are
'attatched' to its equilibrium positions by the Einstein
crystal. Check the option {zero} of "fix langevin"_fix_langevin.html
and "velocity"_velocity.html. The use of the Nose-Hoover thermostat
("fix nvt"_fix_nh.html) is NOT recommended due to its well documented
issues with the canonical sampling of harmonic degrees of freedom
(notice that the {chain} option will NOT solve this problem). The
Langevin thermostat ("fix langevin"_fix_langevin.html") works fine.
NOTE: As described in "Freitas"_#Freitas, it is important to keep the
center-of-mass fixed during the thermodynamic integration. A nonzero
total velocity will result in divergences during the integration due
to the fact that the atoms are 'attached' to their equilibrium
positions by the Einstein crystal. Check the option {zero} of "fix
langevin"_fix_langevin_html and "velocity"_velocity.html. The use of
the Nose-Hoover thermostat ("fix nvt"_fix_nvt.html) is {NOT}
recommended due to its well documented issues with the canonical
sampling of harmonic degrees of freedom (notice that the {chain}
option will {NOT} solve this problem). The Langevin thermostat ("fix
langevin"_fix_langevin.html") correctly thermostats the system and we
advise its usage with ti/spring command.
[Restart, fix_modify, output, run start/stop, minimize info:]
@ -108,9 +122,9 @@ potential energy as part of "thermodynamic output"_thermo_style.html.
This fix computes a global scalar and a global vector quantities which
can be accessed by various "output
commands"_Section_howto.html#howto_15. The scalar is an energy which
commands"_Section_howto.html#howto_15. The scalar is an energy which
is the sum of the spring energy for each atom, where the per-atom
energy is 0.5 * K * r^2. The vector has 2 positions, the first one is
energy is 0.5 * k * r^2. The vector has 2 positions, the first one is
the coupling parameter lambda and the second one is the time
derivative of lambda. The scalar and vector values calculated by this
fix are "extensive".
@ -126,18 +140,11 @@ total potential energy of the system (the quantity being minimized),
you MUST enable the "fix modify"_fix_modify.html {energy} option for
this fix.
An example script using this command is provided in the
examples/USER/misc/ti directory.
[Related commands:]
"fix spring"_fix_spring.html, "fix ti/rs"_fix_ti_rs.html
"fix spring"_fix_spring.html, "fix adapt"_fix_adapt.html
[Restrictions:]
This command is part of the USER-MISC package. It is only enabled if
LAMMPS was built with those packages. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
[Restrictions:] none
[Default:]
@ -145,16 +152,9 @@ The keyword default is function = 1.
:line
:link(Frenkel)
[(Frenkel)] Daan Frenkel and Anthony J. C. Ladd, J. Chem. Phys. 81, 3188
(1984).
:link(Watanabe)
[(Watanabe)] M. Watanabe and W. P. Reinhardt, Phys Rev Lett, 65, 3301 (1990).
:link(Freitas)
[(Freitas)] Freitas, Asta, and de Koning, Computational Materials
Science, 112, 333 (2016).
:link(deKoning96)
[(de Koning 96)] M. de Koning and A. Antonelli, Phys Rev E, 53, 465 (1996).
:link(deKoning97)
[(de Koning 97)] M. de Koning and A. Antonelli, Phys Rev B, 55, 735 (1997).
[(de Koning)] de Koning and Antonelli, Phys Rev E, 53, 465 (1996).

73
doc/src/region.txt
View File

@ -47,7 +47,7 @@ style = {delete} or {block} or {cone} or {cylinder} or {plane} or {prism} or {sp
N = # of regions to follow, must be 2 or greater
reg-ID1,reg-ID2, ... = IDs of regions to intersect :pre
zero or more keyword/arg pairs may be appended :l
keyword = {side} or {units} or {move} or {rotate} :l
keyword = {side} or {units} or {move} or {rotate} or {open} :l
{side} value = {in} or {out}
{in} = the region is inside the specified geometry
{out} = the region is outside the specified geometry
@ -59,7 +59,9 @@ keyword = {side} or {units} or {move} or {rotate} :l
{rotate} args = v_theta Px Py Pz Rx Ry Rz
v_theta = equal-style variable for rotaton of region over time (in radians)
Px,Py,Pz = origin for axis of rotation (distance units)
Rx,Ry,Rz = axis of rotation vector :pre
Rx,Ry,Rz = axis of rotation vector
{open} value = integer from 1-6 corresponding to face index (see below)
:pre
accelerated styles (with same args) = {block/kk} :l
:ule
@ -71,7 +73,10 @@ region 2 sphere 0.0 0.0 0.0 5 side out
region void cylinder y 2 3 5 -5.0 EDGE units box
region 1 prism 0 10 0 10 0 10 2 0 0
region outside union 4 side1 side2 side3 side4
region 2 sphere 0.0 0.0 0.0 5 side out move v_left v_up NULL :pre
region 2 sphere 0.0 0.0 0.0 5 side out move v_left v_up NULL
region openbox block 0 10 0 10 0 10 open 5 open 6 units box
region funnel cone z 10 10 2 5 0 10 open 1 units box :pre
[Description:]
@ -181,7 +186,7 @@ functions, and include "thermo_style"_thermo_style.html command
keywords for the simulation box parameters and timestep and elapsed
time. Thus it is easy to specify a time-dependent radius.
See "Section 6.12"_Section_howto.html#howto_12 of the doc pages
See "Section_howto 12"_Section_howto.html#howto_12 of the doc pages
for a geometric description of triclinic boxes, as defined by LAMMPS,
and how to transform these parameters to and from other commonly used
triclinic representations.
@ -192,7 +197,7 @@ consisting of the volume that is common to all the listed regions.
NOTE: The {union} and {intersect} regions operate by invoking methods
from their list of sub-regions. Thus you cannot delete the
sub-regions after defining the {union} or {intersection} region.
sub-regions after defining a {union} or {intersection} region.
:line
@ -243,8 +248,7 @@ to yz. :l
For style {sphere}, the lattice spacing in dimensions x,y,z are
applied to the sphere center x,y,z. The spacing in dimension x is
applied to the sphere radius. :l
:ule
applied to the sphere radius. :l,ule
:line
@ -303,10 +307,61 @@ point of the {rotate} keyword.
:line
The {open} keyword can be used (multiple times) to indicate that one
or more faces of the region are ignored for purposes of particle/wall
interactions. This keyword is only relevant for regions used by the
{fix wall/region} and {fix wall/gran/region} commands. It can be used
to create "open" containers where only some of the region faces are
walls. For example, a funnel can be created with a {cone} style
region that has an open face at the smaller radius for particles to
flow out, or at the larger radius for pouring particles into the cone,
or both.
Note that using the {open} keyword partly overrides the {side}
keyword, since both exterior and interior surfaces of an open region
are tested for particle contacts. The exception to this is a {union}
or {intersect} region which includes an open sub-region. In that case
the {side} keyword is still used to define the union/intersect region
volume, and the {open} settings are only applied to the individual
sub-regions that use them.
The indices specified as part of the {open} keyword have the following
meanings:
For style {block}, indices 1-6 correspond to the xlo, xhi, ylo, yhi,
zlo, zhi surfaces of the block. I.e. 1 is the yz plane at x = xlo, 2
is the yz-plane at x = xhi, 3 is the xz plane at y = ylo, 4 is the xz
plane at y = yhi, 5 is the xy plane at z = zlo, 6 is the xy plane at z
= zhi). In the second-to-last example above, the region is a box open
at both xy planes.
For style {prism}, values 1-6 have the same mapping as for style
{block}. I.e. in an untilted {prism}, {open} indices correspond to
the xlo, xhi, ylo, yhi, zlo, zhi surfaces.
For style {cylinder}, index 1 corresponds to the flat end cap at the
low coordinate along the cylinder axis, index 2 corresponds to the
high-coordinate flat end cap along the cylinder axis, and index 3 is
the curved cylinder surface. For example, a {cylinder} region with
{open 1 open 2} keywords will be open at both ends (e.g. a section of
pipe), regardless of the cylinder orientation.
For style {cone}, the mapping is the same as for style {cylinder}.
Index 1 is the low-coordinate flat end cap, index 2 is the
high-coordinate flat end cap, and index 3 is the curved cone surface.
In the last example above, a {cone} region is defined along the z-axis
that is open at the zlo value (e.g. for use as a funnel).
For all other styles, the {open} keyword is ignored. As inidcated
above, this includes the {intersect} and {union} regions, though their
sub-regions can be defined with the {open} keyword.
:line
Styles with a {kk} suffix are functionally the same as the
corresponding style without the suffix. They have been optimized to
run faster, depending on your available hardware, as discussed in
"Section 5"_Section_accelerate.html of the manual. The
"Section_accelerate"_Section_accelerate.html of the manual. The
accelerated styles take the same arguments and should produce the same
results, except for round-off and precision issues.
@ -323,7 +378,7 @@ by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "Section 5"_Section_accelerate.html of the manual for
See "Section_accelerate"_Section_accelerate.html of the manual for
more instructions on how to use the accelerated styles effectively.
:line