forked from lijiext/lammps
633 lines
45 KiB
HTML
633 lines
45 KiB
HTML
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<!DOCTYPE html>
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<meta name="viewport" content="width=device-width, initial-scale=1.0">
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<title>fix qbmsst command — LAMMPS documentation</title>
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<link rel="top" title="LAMMPS documentation" href="index.html"/>
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<link rel="up" title="Fixes" href="fixes.html"/>
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<link rel="next" title="fix qeq/point command" href="fix_qeq.html"/>
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<a href="Manual.html" class="icon icon-home"> LAMMPS
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<p class="caption"><span class="caption-text">User Documentation</span></p>
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<ul>
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance & scalability</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying & extending LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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</ul>
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<p class="caption"><span class="caption-text">Index</span></p>
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<ul class="current">
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<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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<li class="toctree-l1"><a class="reference internal" href="commands.html">Commands</a></li>
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<li class="toctree-l1 current"><a class="reference internal" href="fixes.html">Fixes</a><ul class="current">
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<li class="toctree-l2"><a class="reference internal" href="fix_adapt.html">fix adapt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_adapt_fep.html">fix adapt/fep command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_addforce.html">fix addforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_addtorque.html">fix addtorque command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_append_atoms.html">fix append/atoms command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_atc.html">fix atc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_atom_swap.html">fix atom/swap command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_atom.html">fix ave/atom command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_chunk.html">fix ave/chunk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_correlate.html">fix ave/correlate command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_correlate_long.html">fix ave/correlate/long command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_histo.html">fix ave/histo command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_histo.html#fix-ave-histo-weight-command">fix ave/histo/weight command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ave_time.html">fix ave/time command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_aveforce.html">fix aveforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_balance.html">fix balance command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_bond_break.html">fix bond/break command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_bond_create.html">fix bond/create command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_bond_swap.html">fix bond/swap command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_box_relax.html">fix box/relax command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_colvars.html">fix colvars command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_controller.html">fix controller command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_deform.html">fix deform command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_deform.html#fix-deform-kk-command">fix deform/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_deposit.html">fix deposit command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_drag.html">fix drag command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_drude.html">fix drude command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_drude_transform.html">fix drude/transform/direct command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_drude_transform.html#fix-drude-transform-inverse-command">fix drude/transform/inverse command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_dt_reset.html">fix dt/reset command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_efield.html">fix efield command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ehex.html">fix ehex command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_enforce2d.html">fix enforce2d command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_eos_cv.html">fix eos/cv command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_eos_table.html">fix eos/table command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_eos_table_rx.html">fix eos/table/rx command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_evaporate.html">fix evaporate command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_external.html">fix external command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_flow_gauss.html">fix flow/gauss command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_freeze.html">fix freeze command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_gcmc.html">fix gcmc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_gld.html">fix gld command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_gle.html">fix gle command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_gravity.html">fix gravity command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_gravity.html#fix-gravity-omp-command">fix gravity/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_heat.html">fix heat command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_imd.html">fix imd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_indent.html">fix indent command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ipi.html">fix ipi command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_langevin.html">fix langevin command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_langevin.html#fix-langevin-kk-command">fix langevin/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_langevin_drude.html">fix langevin/drude command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_langevin_eff.html">fix langevin/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lb_fluid.html">fix lb/fluid command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lb_momentum.html">fix lb/momentum command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lb_pc.html">fix lb/pc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lb_rigid_pc_sphere.html">fix lb/rigid/pc/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lb_viscous.html">fix lb/viscous command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_lineforce.html">fix lineforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_manifoldforce.html">fix manifoldforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_meso.html">fix meso command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_meso_stationary.html">fix meso/stationary command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_momentum.html">fix momentum command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_move.html">fix move command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_msst.html">fix msst command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_neb.html">fix neb command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html">fix nvt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nvt-intel-command">fix nvt/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nvt-kk-command">fix nvt/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nvt-omp-command">fix nvt/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-command">fix npt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-intel-command">fix npt/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-kk-command">fix npt/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-npt-omp-command">fix npt/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nph-command">fix nph command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nph-kk-command">fix nph/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh.html#fix-nph-omp-command">fix nph/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh_eff.html">fix nvt/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh_eff.html#fix-npt-eff-command">fix npt/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nh_eff.html#fix-nph-eff-command">fix nph/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nph_asphere.html">fix nph/asphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nph_asphere.html#fix-nph-asphere-omp-command">fix nph/asphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nph_body.html">fix nph/body command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nph_sphere.html">fix nph/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nph_sphere.html#fix-nph-sphere-omp-command">fix nph/sphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nphug.html">fix nphug command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nphug.html#fix-nphug-omp-command">fix nphug/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_npt_asphere.html">fix npt/asphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_npt_asphere.html#fix-npt-asphere-omp-command">fix npt/asphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_npt_body.html">fix npt/body command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_npt_sphere.html">fix npt/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_npt_sphere.html#fix-npt-sphere-omp-command">fix npt/sphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve.html">fix nve command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve.html#fix-nve-intel-command">fix nve/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve.html#fix-nve-kk-command">fix nve/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve.html#fix-nve-omp-command">fix nve/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_asphere.html">fix nve/asphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_asphere.html#fix-nve-asphere-intel-command">fix nve/asphere/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_asphere_noforce.html">fix nve/asphere/noforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_body.html">fix nve/body command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_eff.html">fix nve/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_limit.html">fix nve/limit command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_line.html">fix nve/line command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_manifold_rattle.html">fix nve/manifold/rattle command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_noforce.html">fix nve/noforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_sphere.html">fix nve/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_sphere.html#fix-nve-sphere-omp-command">fix nve/sphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nve_tri.html">fix nve/tri command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_asphere.html">fix nvt/asphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_asphere.html#fix-nvt-asphere-omp-command">fix nvt/asphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_body.html">fix nvt/body command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_manifold_rattle.html">fix nvt/manifold/rattle command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod.html">fix nvt/sllod command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod.html#fix-nvt-sllod-intel-command">fix nvt/sllod/intel command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod.html#fix-nvt-sllod-omp-command">fix nvt/sllod/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sllod_eff.html">fix nvt/sllod/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sphere.html">fix nvt/sphere command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_nvt_sphere.html#fix-nvt-sphere-omp-command">fix nvt/sphere/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_oneway.html">fix oneway command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_orient.html">fix orient/fcc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_orient.html#fix-orient-bcc-command">fix orient/bcc command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_phonon.html">fix phonon command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_pimd.html">fix pimd command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_planeforce.html">fix planeforce command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_poems.html">fix poems</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_pour.html">fix pour command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_press_berendsen.html">fix press/berendsen command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_print.html">fix print command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_property_atom.html">fix property/atom command</a></li>
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<li class="toctree-l2 current"><a class="current reference internal" href="#">fix qbmsst command</a><ul>
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<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
|
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<li class="toctree-l3"><a class="reference internal" href="#default">Default</a></li>
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</ul>
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</li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html">fix qeq/point command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-shielded-command">fix qeq/shielded command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-slater-command">fix qeq/slater command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-dynamic-command">fix qeq/dynamic command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-fire-command">fix qeq/fire command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html">fix qeq/comb command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html#fix-reax-c-bonds-command">fix reax/c/bonds command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_reaxc_species.html">fix reax/c/species command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_recenter.html">fix recenter command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html">fix rigid command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nve-command">fix rigid/nve command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nvt-command">fix rigid/nvt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-npt-command">fix rigid/npt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nph-command">fix rigid/nph command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nvt-small-command">fix rigid/nvt/small command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-npt-small-command">fix rigid/npt/small command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nph-small-command">fix rigid/nph/small command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-lj126-command">fix wall/lj126 command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_reflect.html#fix-wall-reflect-kk-command">fix wall/reflect/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_srd.html">fix wall/srd command</a></li>
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<li>fix qbmsst command</li>
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<div class="section" id="fix-qbmsst-command">
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<span id="index-0"></span><h1>fix qbmsst command</h1>
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<div class="section" id="syntax">
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<h2>Syntax</h2>
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<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">fix</span> <span class="n">ID</span> <span class="n">group</span><span class="o">-</span><span class="n">ID</span> <span class="n">qbmsst</span> <span class="nb">dir</span> <span class="n">shockvel</span> <span class="n">keyword</span> <span class="n">value</span> <span class="o">...</span>
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</pre></div>
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</div>
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<ul>
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<li><p class="first">ID, group-ID are documented in <a class="reference internal" href="fix.html"><span class="doc">fix</span></a> command</p>
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</li>
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<li><p class="first">qbmsst = style name of this fix</p>
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</li>
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<li><p class="first">dir = <em>x</em> or <em>y</em> or <em>z</em></p>
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</li>
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<li><p class="first">shockvel = shock velocity (strictly positive, velocity units)</p>
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</li>
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<li><p class="first">zero or more keyword/value pairs may be appended</p>
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</li>
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<li><p class="first">keyword = <em>q</em> or <em>mu</em> or <em>p0</em> or <em>v0</em> or <em>e0</em> or <em>tscale</em> or <em>damp</em> or <em>seed</em>or <em>f_max</em> or <em>N_f</em> or <em>eta</em> or <em>beta</em> or <em>T_init</em></p>
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<pre class="literal-block">
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<em>q</em> value = cell mass-like parameter (mass^2/distance^4 units)
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<em>mu</em> value = artificial viscosity (mass/distance/time units)
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<em>p0</em> value = initial pressure in the shock equations (pressure units)
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<em>v0</em> value = initial simulation cell volume in the shock equations (distance^3 units)
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<em>e0</em> value = initial total energy (energy units)
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<em>tscale</em> value = reduction in initial temperature (unitless fraction between 0.0 and 1.0)
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<em>damp</em> value = damping parameter (time units) inverse of friction <i>&gamma;</i>
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<em>seed</em> value = random number seed (positive integer)
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<em>f_max</em> value = upper cutoff frequency of the vibration spectrum (1/time units)
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<em>N_f</em> value = number of frequency bins (positive integer)
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<em>eta</em> value = coupling constant between the shock system and the quantum thermal bath (positive unitless)
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<em>beta</em> value = the quantum temperature is updated every beta time steps (positive integer)
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<em>T_init</em> value = quantum temperature for the initial state (temperature units)
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</pre>
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</li>
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</ul>
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</div>
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<div class="section" id="examples">
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<h2>Examples</h2>
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<pre class="literal-block">
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fix 1 all qbmsst z 0.122 q 25 mu 0.9 tscale 0.01 damp 200 seed 35082 f_max 0.3 N_f 100 eta 1 beta 400 T_init 110 (liquid methane modeled with the REAX force field, real units)
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fix 2 all qbmsst z 72 q 40 tscale 0.05 damp 1 seed 47508 f_max 120.0 N_f 100 eta 1.0 beta 500 T_init 300 (quartz modeled with the BKS force field, metal units)
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</pre>
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<p>Two example input scripts are given, including shocked alpha quartz
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and shocked liquid methane. The input script first equilibrate an
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initial state with the quantum thermal bath at the target temperature
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and then apply the qbmsst to simulate shock compression with quantum
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nuclear correction. The following two figures plot related quantities
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for shocked alpha quartz.</p>
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<img alt="_images/qbmsst_init.jpg" class="align-center" src="_images/qbmsst_init.jpg" />
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<p>Figure 1. Classical temperature <i>T</i><sup>cl</sup> = &sum;
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<i>m<sub>i</sub>v<sub>i</sub><sup>2</sup>/3Nk</i><sub>B</sub> vs. time
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for coupling the alpha quartz initial state with the quantum thermal
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bath at target quantum temperature <i>T</i><sup>qm</sup> = 300 K. The
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NpH ensemble is used for time integration while QTB provides the
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colored random force. <i>T</i><sup>cl</sup> converges at the timescale
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of <em>damp</em> which is set to be 1 ps.</p>
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<img alt="_images/qbmsst_shock.jpg" class="align-center" src="_images/qbmsst_shock.jpg" />
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<p>Figure 2. Quantum temperature and pressure vs. time for simulating
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shocked alpha quartz with the QBMSST. The shock propagates along the z
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direction. Restart of the QBMSST command is demonstrated in the
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example input script. Thermodynamic quantities stay continuous before
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and after the restart.</p>
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</div>
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<div class="section" id="description">
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<h2>Description</h2>
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<p>This command performs the Quantum-Bath coupled Multi-Scale Shock
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Technique (QBMSST) integration. See <a class="reference internal" href="#qi"><span class="std std-ref">(Qi)</span></a> for a detailed
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description of this method. The QBMSST provides description of the
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thermodynamics and kinetics of shock processes while incorporating
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quantum nuclear effects. The <em>shockvel</em> setting determines the steady
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shock velocity that will be simulated along direction <em>dir</em>.</p>
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<p>Quantum nuclear effects <a class="reference internal" href="fix_qtb.html"><span class="doc">(fix qtb)</span></a> can be crucial
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especially when the temperature of the initial state is below the
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classical limit or there is a great change in the zero point energies
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between the initial and final states. Theoretical post processing
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quantum corrections of shock compressed water and methane have been
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reported as much as 30% of the temperatures <a class="reference internal" href="#goldman"><span class="std std-ref">(Goldman)</span></a>. A
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self-consistent method that couples the shock to a quantum thermal
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bath described by a colored noise Langevin thermostat has been
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developed by Qi et al <a class="reference internal" href="#qi"><span class="std std-ref">(Qi)</span></a> and applied to shocked methane. The
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onset of chemistry is reported to be at a pressure on the shock
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Hugoniot that is 40% lower than observed with classical molecular
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dynamics.</p>
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<p>It is highly recommended that the system be already in an equilibrium
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|
state with a quantum thermal bath at temperature of <em>T_init</em>. The fix
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command <a class="reference internal" href="fix_qtb.html"><span class="doc">fix qtb</span></a> at constant temperature <em>T_init</em> could
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be used before applying this command to introduce self-consistent
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quantum nuclear effects into the initial state.</p>
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|
<p>The parameters <em>q</em>, <em>mu</em>, <em>e0</em>, <em>p0</em>, <em>v0</em> and <em>tscale</em> are described
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|
in the command <a class="reference internal" href="fix_msst.html"><span class="doc">fix msst</span></a>. The values of <em>e0</em>, <em>p0</em>, or
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|
<em>v0</em> will be calculated on the first step if not specified. The
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|
parameter of <em>damp</em>, <em>f_max</em>, and <em>N_f</em> are described in the command
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|
<a class="reference internal" href="fix_qtb.html"><span class="doc">fix qtb</span></a>.</p>
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|
<p>The fix qbmsst command couples the shock system to a quantum thermal
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bath with a rate that is proportional to the change of the total
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energy of the shock system, <i>etot</i> - <i>etot</i><sub>0</sub>.
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|
Here <i>etot</i> consists of both the system energy and a thermal
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term, see <a class="reference internal" href="#qi"><span class="std std-ref">(Qi)</span></a>, and <i>etot</i><sub>0</sub> = <em>e0</em> is the
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|
initial total energy.</p>
|
|
<p>The <em>eta</em> (<i>&eta;</i>) parameter is a unitless coupling constant
|
|
between the shock system and the quantum thermal bath. A small <em>eta</em>
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|
value cannot adjust the quantum temperature fast enough during the
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|
temperature ramping period of shock compression while large <em>eta</em>
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|
leads to big temperature oscillation. A value of <em>eta</em> between 0.3 and
|
|
1 is usually appropriate for simulating most systems under shock
|
|
compression. We observe that different values of <em>eta</em> lead to almost
|
|
the same final thermodynamic state behind the shock, as expected.</p>
|
|
<p>The quantum temperature is updated every <em>beta</em> (<i>&beta;</i>) steps
|
|
with an integration time interval <em>beta</em> times longer than the
|
|
simulation time step. In that case, <i>etot</i> is taken as its
|
|
average over the past <em>beta</em> steps. The temperature of the quantum
|
|
thermal bath <i>T</i><sup>qm</sup> changes dynamically according to
|
|
the following equation where &Delta;<i>t</i> is the MD time step and
|
|
<i>&gamma;</i> is the friction constant which is equal to the inverse
|
|
of the <em>damp</em> parameter.</p>
|
|
<center><font size="4"> <i>dT</i><sup>qm</sup>/<i>dt =
|
|
γη</i>∑<i><sup>β</sup><sub>l =
|
|
1</sub></i>[<i>etot</i>(<i>t-l</i>Δ<i>t</i>)-<i>etot</i><sub>0</sub>]/<i>3βNk</i><sub>B</sub>
|
|
</font></center><p>The parameter <em>T_init</em> is the initial temperature of the quantum
|
|
thermal bath and the system before shock loading.</p>
|
|
<p>For all pressure styles, the simulation box stays orthorhombic in
|
|
shape. Parrinello-Rahman boundary conditions (tilted box) are
|
|
supported by LAMMPS, but are not implemented for QBMSST.</p>
|
|
<hr class="docutils" />
|
|
<p><strong>Restart, fix_modify, output, run start/stop, minimize info:</strong></p>
|
|
<p>Because the state of the random number generator is not written to
|
|
<a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>, this fix cannot be restarted
|
|
“exactly” in an uninterrupted fashion. However, in a statistical
|
|
sense, a restarted simulation should produce similar behaviors of the
|
|
system as if it is not interrupted. To achieve such a restart, one
|
|
should write explicitly the same value for <em>q</em>, <em>mu</em>, <em>damp</em>, <em>f_max</em>,
|
|
<em>N_f</em>, <em>eta</em>, and <em>beta</em> and set <em>tscale</em> = 0 if the system is
|
|
compressed during the first run.</p>
|
|
<p>The progress of the QBMSST can be monitored by printing the global
|
|
scalar and global vector quantities computed by the fix. The global
|
|
vector contains five values in this order:</p>
|
|
<p>[<em>dhugoniot</em>, <em>drayleigh</em>, <em>lagrangian_speed</em>, <em>lagrangian_position</em>,
|
|
<em>quantum_temperature</em>]</p>
|
|
<ol class="arabic simple">
|
|
<li><em>dhugoniot</em> is the departure from the Hugoniot (temperature units).</li>
|
|
<li><em>drayleigh</em> is the departure from the Rayleigh line (pressure units).</li>
|
|
<li><em>lagrangian_speed</em> is the laboratory-frame Lagrangian speed (particle velocity) of the computational cell (velocity units).</li>
|
|
<li><em>lagrangian_position</em> is the computational cell position in the reference frame moving at the shock speed. This is the distance of the computational cell behind the shock front.</li>
|
|
<li><em>quantum_temperature</em> is the temperature of the quantum thermal bath <i>T</i><sup>qm</sup>.</li>
|
|
</ol>
|
|
<p>To print these quantities to the log file with descriptive column
|
|
headers, the following LAMMPS commands are suggested. Here the
|
|
<a class="reference internal" href="fix_modify.html"><span class="doc">fix_modify</span></a> energy command is also enabled to allow
|
|
the thermo keyword <em>etotal</em> to print the quantity <i>etot</i>. See
|
|
also the <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a> command.</p>
|
|
<pre class="literal-block">
|
|
fix fix_id all msst z
|
|
fix_modify fix_id energy yes
|
|
variable dhug equal f_fix_id[1]
|
|
variable dray equal f_fix_id[2]
|
|
variable lgr_vel equal f_fix_id[3]
|
|
variable lgr_pos equal f_fix_id[4]
|
|
variable T_qm equal f_fix_id[5]
|
|
thermo_style custom step temp ke pe lz pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos v_T_qm f_fix_id
|
|
</pre>
|
|
<p>The global scalar under the entry f_fix_id is the quantity of thermo
|
|
energy as an extra part of <i>etot</i>. This global scalar and the
|
|
vector of 5 quantities can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">output commands</span></a>. It is worth noting that the
|
|
temp keyword under the <a class="reference internal" href="thermo_style.html"><span class="doc">thermo_style</span></a> command print
|
|
the instantaneous classical temperature <i>T</i><sup>cl</sup> as
|
|
described in the command <a class="reference internal" href="fix_qtb.html"><span class="doc">fix qtb</span></a>.</p>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="restrictions">
|
|
<h2>Restrictions</h2>
|
|
<p>This fix style is part of the USER-QTB 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>All cell dimensions must be periodic. This fix can not be used with a
|
|
triclinic cell. The QBMSST fix has been tested only for the group-ID
|
|
all.</p>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
|
|
<p><a class="reference internal" href="fix_qtb.html"><span class="doc">fix qtb</span></a>, <a class="reference internal" href="fix_msst.html"><span class="doc">fix msst</span></a></p>
|
|
</div>
|
|
<hr class="docutils" />
|
|
<div class="section" id="default">
|
|
<h2>Default</h2>
|
|
<p>The keyword defaults are q = 10, mu = 0, tscale = 0.01, damp = 1, seed
|
|
= 880302, f_max = 200.0, N_f = 100, eta = 1.0, beta = 100, and
|
|
T_init=300.0. e0, p0, and v0 are calculated on the first step.</p>
|
|
<hr class="docutils" />
|
|
<p id="goldman"><strong>(Goldman)</strong> Goldman, Reed and Fried, J. Chem. Phys. 131, 204103 (2009)</p>
|
|
<p id="qi"><strong>(Qi)</strong> Qi and Reed, J. Phys. Chem. A 116, 10451 (2012).</p>
|
|
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