2016-05-10 01:33:12 +08:00
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2016-09-14 08:22:17 +08:00
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2016-05-10 01:33:12 +08:00
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< li class = "toctree-l1" > < a class = "reference internal" href = "Section_intro.html" > 1. Introduction< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_start.html" > 2. Getting Started< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_commands.html" > 3. Commands< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_packages.html" > 4. Packages< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_accelerate.html" > 5. Accelerating LAMMPS performance< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_howto.html" > 6. How-to discussions< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_example.html" > 7. Example problems< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_perf.html" > 8. Performance & scalability< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_tools.html" > 9. Additional tools< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_modify.html" > 10. Modifying & extending LAMMPS< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_python.html" > 11. Python interface to LAMMPS< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_errors.html" > 12. Errors< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "Section_history.html" > 13. Future and history< / a > < / li >
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2016-09-14 08:22:17 +08:00
< p class = "caption" > < span class = "caption-text" > Index< / span > < / p >
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< li class = "toctree-l1" > < a class = "reference internal" href = "tutorials.html" > Tutorials< / a > < / li >
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< li class = "toctree-l1 current" > < a class = "reference internal" href = "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 >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_rigid.html#fix-rigid-nvt-small-command" > fix rigid/nvt/small command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_rigid.html#fix-rigid-npt-small-command" > fix rigid/npt/small command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_rigid.html#fix-rigid-nph-small-command" > fix rigid/nph/small command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_rx.html" > fix rx command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_saed_vtk.html" > fix saed/vtk command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_setforce.html" > fix setforce command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_setforce.html#fix-setforce-kk-command" > fix setforce/kk command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_shake.html" > fix shake command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_shake.html#fix-rattle-command" > fix rattle command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_shardlow.html" > fix shardlow command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_smd.html" > fix smd command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_smd_adjust_dt.html" > fix smd/adjust_dt command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_smd_integrate_tlsph.html" > fix smd/integrate_tlsph command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_smd_integrate_ulsph.html" > fix smd/integrate_ulsph command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_smd_move_triangulated_surface.html" > fix smd/move_tri_surf command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_smd_setvel.html" > fix smd/setvel command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_smd_wall_surface.html" > fix smd/wall_surface command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_spring.html" > fix spring command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_spring_chunk.html" > fix spring/chunk command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_spring_rg.html" > fix spring/rg command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_spring_self.html" > fix spring/self command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_srd.html" > fix srd command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_store_force.html" > fix store/force command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_store_state.html" > fix store/state command< / a > < / li >
< 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 >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_temp_csvr.html#fix-temp-csld-command" > fix temp/csld command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_temp_rescale.html" > fix temp/rescale command< / a > < / li >
< li class = "toctree-l2" > < a class = "reference internal" href = "fix_temp_rescale_eff.html" > fix temp/rescale/eff command< / a > < / li >
< 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" > < a class = "reference internal" href = "fix_ti_rs.html" > fix ti/rs command< / a > < / 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 current" > < a class = "current reference internal" href = "#" > fix viscosity 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 = "#examples" > Examples< / a > < / li >
< li class = "toctree-l3" > < a class = "reference internal" href = "#description" > Description< / a > < / li >
< li class = "toctree-l3" > < a class = "reference internal" href = "#restrictions" > Restrictions< / 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 = "#default" > Default< / a > < / li >
< / ul >
< / 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 >
< / li >
< 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" > Bonds< / 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 >
< li class = "toctree-l1" > < a class = "reference internal" href = "impropers.html" > Improper Styles< / a > < / li >
< / ul >
2016-05-10 01:33:12 +08:00
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< div class = "section" id = "fix-viscosity-command" >
< span id = "index-0" > < / span > < h1 > fix viscosity command< / h1 >
< div class = "section" id = "syntax" >
< h2 > Syntax< / h2 >
< 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" > viscosity< / span > < span class = "n" > N< / span > < span class = "n" > vdim< / span > < span class = "n" > pdim< / span > < span class = "n" > Nbin< / span > < span class = "n" > keyword< / span > < span class = "n" > value< / span > < span class = "o" > ...< / span >
< / pre > < / div >
< / div >
2016-09-14 08:22:17 +08:00
< ul >
< 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 >
< / li >
< li > < p class = "first" > viscosity = style name of this fix command< / p >
< / li >
< li > < p class = "first" > N = perform momentum exchange every N steps< / p >
< / li >
< li > < p class = "first" > vdim = < em > x< / em > or < em > y< / em > or < em > z< / em > = which momentum component to exchange< / p >
< / li >
< li > < p class = "first" > pdim = < em > x< / em > or < em > y< / em > or < em > z< / em > = direction of momentum transfer< / p >
< / li >
< li > < p class = "first" > Nbin = # of layers in pdim direction (must be even number)< / p >
< / li >
< li > < p class = "first" > zero or more keyword/value pairs may be appended< / p >
< / li >
< li > < p class = "first" > keyword = < em > swap< / em > or < em > target< / em > < / p >
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< pre class = "literal-block" >
< em > swap< / em > value = Nswap = number of swaps to perform every N steps
< em > vtarget< / em > value = V or INF = target velocity of swap partners (velocity units)
< / pre >
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< / li >
< / ul >
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< / div >
< div class = "section" id = "examples" >
< h2 > Examples< / h2 >
< div class = "highlight-default" > < div class = "highlight" > < pre > < span > < / span > < span class = "n" > fix< / span > < span class = "mi" > 1< / span > < span class = "nb" > all< / span > < span class = "n" > viscosity< / span > < span class = "mi" > 100< / span > < span class = "n" > x< / span > < span class = "n" > z< / span > < span class = "mi" > 20< / span >
< span class = "n" > fix< / span > < span class = "mi" > 1< / span > < span class = "nb" > all< / span > < span class = "n" > viscosity< / span > < span class = "mi" > 50< / span > < span class = "n" > x< / span > < span class = "n" > z< / span > < span class = "mi" > 20< / span > < span class = "n" > swap< / span > < span class = "mi" > 2< / span > < span class = "n" > vtarget< / span > < span class = "mf" > 1.5< / span >
< / pre > < / div >
< / div >
< / div >
< div class = "section" id = "description" >
< h2 > Description< / h2 >
< p > Use the Muller-Plathe algorithm described in < a class = "reference internal" href = "#muller-plathe" > < span class = "std std-ref" > this paper< / span > < / a > to exchange momenta between two particles in
different regions of the simulation box every N steps. This induces a
shear velocity profile in the system. As described below this enables
a viscosity of the fluid to be calculated. This algorithm is
sometimes called a reverse non-equilibrium MD (reverse NEMD) approach
to computing viscosity. This is because the usual NEMD approach is to
impose a shear velocity profile on the system and measure the response
via an off-diagonal component of the stress tensor, which is
proportional to the momentum flux. In the Muller-Plathe method, the
momentum flux is imposed, and the shear velocity profile is the
system’ s response.< / p >
< p > The simulation box is divided into < em > Nbin< / em > layers in the < em > pdim< / em >
direction, where the layer 1 is at the low end of that dimension and
the layer < em > Nbin< / em > is at the high end. Every N steps, Nswap pairs of
atoms are chosen in the following manner. Only atoms in the fix group
are considered. Nswap atoms in layer 1 with positive velocity
components in the < em > vdim< / em > direction closest to the target value < em > V< / em > are
selected. Similarly, Nswap atoms in the “ middle” layer (see below) with
negative velocity components in the < em > vdim< / em > direction closest to the
negative of the target value < em > V< / em > are selected. The two sets of Nswap
atoms are paired up and their < em > vdim< / em > momenta components are swapped
within each pair. This resets their velocities, typically in opposite
directions. Over time, this induces a shear velocity profile in the
system which can be measured using commands such as the following,
which writes the profile to the file tmp.profile:< / p >
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< div class = "highlight-default" > < div class = "highlight" > < pre > < span > < / span > < span class = "n" > compute< / span > < span class = "n" > layers< / span > < span class = "nb" > all< / span > < span class = "n" > chunk< / span > < span class = "o" > /< / span > < span class = "n" > atom< / span > < span class = "nb" > bin< / span > < span class = "o" > /< / span > < span class = "mi" > 1< / span > < span class = "n" > d< / span > < span class = "n" > z< / span > < span class = "n" > lower< / span > < span class = "mf" > 0.05< / span > < span class = "n" > units< / span > < span class = "n" > reduced< / span >
2016-05-31 22:55:17 +08:00
< span class = "n" > fix< / span > < span class = "n" > f1< / span > < span class = "nb" > all< / span > < span class = "n" > ave< / span > < span class = "o" > /< / span > < span class = "n" > chunk< / span > < span class = "mi" > 100< / span > < span class = "mi" > 10< / span > < span class = "mi" > 1000< / span > < span class = "n" > layers< / span > < span class = "n" > vx< / span > < span class = "n" > file< / span > < span class = "n" > tmp< / span > < span class = "o" > .< / span > < span class = "n" > profile< / span >
2016-05-10 01:33:12 +08:00
< / pre > < / div >
< / div >
< p > Note that by default, Nswap = 1 and vtarget = INF, though this can be
changed by the optional < em > swap< / em > and < em > vtarget< / em > keywords. When vtarget =
INF, one or more atoms with the most positive and negative velocity
components are selected. Setting these parameters appropriately, in
conjunction with the swap rate N, allows the momentum flux rate to be
adjusted across a wide range of values, and the momenta to be
exchanged in large chunks or more smoothly.< / p >
< p > The “ middle” layer for momenta swapping is defined as the < em > Nbin< / em > /2 + 1
layer. Thus if < em > Nbin< / em > = 20, the two swapping layers are 1 and 11.
This should lead to a symmetric velocity profile since the two layers
are separated by the same distance in both directions in a periodic
sense. This is why < em > Nbin< / em > is restricted to being an even number.< / p >
< p > As described below, the total momentum transferred by these velocity
swaps is computed by the fix and can be output. Dividing this
quantity by time and the cross-sectional area of the simulation box
yields a momentum flux. The ratio of momentum flux to the slope of
the shear velocity profile is proportional to the viscosity of the
fluid, in appropriate units. See the < a class = "reference internal" href = "#muller-plathe" > < span class = "std std-ref" > Muller-Plathe paper< / span > < / a > for details.< / p >
< div class = "admonition note" >
< p class = "first admonition-title" > Note< / p >
< p class = "last" > If your system is periodic in the direction of the momentum
flux, then the flux is going in 2 directions. This means the
effective momentum flux in one direction is reduced by a factor of 2.
You will see this in the equations for viscosity in the Muller-Plathe
paper. LAMMPS is simply tallying momentum which does not account for
whether or not your system is periodic; you must use the value
appropriately to yield a viscosity for your system.< / p >
< / div >
< div class = "admonition note" >
< p class = "first admonition-title" > Note< / p >
< p class = "last" > After equilibration, if the velocity profile you observe is not
linear, then you are likely swapping momentum too frequently and are
not in a regime of linear response. In this case you cannot
accurately infer a viscosity and should try increasing the Nevery
parameter.< / p >
< / div >
< p > An alternative method for calculating a viscosity is to run a NEMD
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simulation, as described in < a class = "reference internal" href = "Section_howto.html#howto-13" > < span class = "std std-ref" > Section 6.13< / span > < / a > of the manual. NEMD simulations
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deform the simmulation box via the < a class = "reference internal" href = "fix_deform.html" > < span class = "doc" > fix deform< / span > < / a >
command. Thus they cannot be run on a charged system using a < a class = "reference internal" href = "kspace_style.html" > < span class = "doc" > PPPM solver< / span > < / a > since PPPM does not currently support
non-orthogonal boxes. Using fix viscosity keeps the box orthogonal;
thus it does not suffer from this limitation.< / p >
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< p > < strong > Restart, fix_modify, output, run start/stop, minimize info:< / strong > < / p >
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< p > No information about this fix is written to < a class = "reference internal" href = "restart.html" > < span class = "doc" > binary restart files< / span > < / a > . None of the < a class = "reference internal" href = "fix_modify.html" > < span class = "doc" > fix_modify< / span > < / a > options
are relevant to this fix.< / p >
< p > This fix computes a global scalar 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 scalar is the
cummulative momentum transferred between the bottom and middle of the
simulation box (in the < em > pdim< / em > direction) is stored as a scalar
quantity by this fix. This quantity is zeroed when the fix is defined
and accumlates thereafter, once every N steps. The units of the
quantity are momentum = mass*velocity. The scalar value calculated by
this fix is “ intensive” .< / 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. 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 MISC 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 > Swaps conserve both momentum and kinetic energy, even if the masses of
the swapped atoms are not equal. Thus you should not need to
thermostat the system. If you do use a thermostat, you may want to
apply it only to the non-swapped dimensions (other than < em > vdim< / em > ).< / p >
< p > LAMMPS does not check, but you should not use this fix to swap
velocities of atoms that are in constrained molecules, e.g. via < a class = "reference internal" href = "fix_shake.html" > < span class = "doc" > fix shake< / span > < / a > or < a class = "reference internal" href = "fix_rigid.html" > < span class = "doc" > fix rigid< / span > < / a > . This is because
application of the constraints will alter the amount of transferred
momentum. You should, however, be able to use flexible molecules.
See the < a class = "reference internal" href = "#maginn" > < span class = "std std-ref" > Maginn paper< / span > < / a > for an example of using this algorithm
in a computation of alcohol molecule properties.< / p >
< p > When running a simulation with large, massive particles or molecules
in a background solvent, you may want to only exchange momenta bewteen
solvent particles.< / p >
< / div >
< div class = "section" id = "related-commands" >
< h2 > Related commands< / h2 >
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< p > < a class = "reference internal" href = "fix_ave_chunk.html" > < span class = "doc" > fix ave/chunk< / span > < / a > , < a class = "reference internal" href = "fix_thermal_conductivity.html" > < span class = "doc" > fix thermal/conductivity< / span > < / a > < / p >
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< / div >
< div class = "section" id = "default" >
< h2 > Default< / h2 >
< p > The option defaults are swap = 1 and vtarget = INF.< / p >
< hr class = "docutils" / >
< p id = "muller-plathe" > < strong > (Muller-Plathe)< / strong > Muller-Plathe, Phys Rev E, 59, 4894-4898 (1999).< / p >
< p id = "maginn" > < strong > (Maginn)< / strong > Kelkar, Rafferty, Maginn, Siepmann, Fluid Phase Equilibria,
260, 218-231 (2007).< / p >
< / div >
< / div >
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