764 lines
53 KiB
HTML
764 lines
53 KiB
HTML
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<!DOCTYPE html>
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<title>fix ave/histo command — LAMMPS documentation</title>
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<link rel="up" title="Fixes" href="fixes.html"/>
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<link rel="next" title="fix ave/time command" href="fix_ave_time.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 current"><a class="current reference internal" href="#">fix ave/histo command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#fix-ave-histo-weight-command">fix ave/histo/weight command</a><ul>
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<li class="toctree-l3"><a class="reference internal" href="#syntax">Syntax</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#examples">Examples</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#description">Description</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#restrictions">Restrictions</a></li>
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<li class="toctree-l3"><a class="reference internal" href="#related-commands">Related commands</a></li>
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</ul>
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</li>
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<li class="toctree-l2"><a class="reference internal" href="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"><a class="reference internal" href="fix_qbmsst.html">fix qbmsst command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html">fix qeq/point command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-shielded-command">fix qeq/shielded command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-slater-command">fix qeq/slater command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-dynamic-command">fix qeq/dynamic command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq.html#fix-qeq-fire-command">fix qeq/fire command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html">fix qeq/comb command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq_comb.html#fix-qeq-comb-omp-command">fix qeq/comb/omp command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html">fix qeq/reax command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qeq_reax.html#fix-qeq-reax-kk-command">fix qeq/reax/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_qmmm.html">fix qmmm command</a></li>
|
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<li class="toctree-l2"><a class="reference internal" href="fix_qtb.html">fix qtb command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html">fix reax/bonds command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_reax_bonds.html#fix-reax-c-bonds-command">fix reax/c/bonds command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_reaxc_species.html">fix reax/c/species command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_recenter.html">fix recenter command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_restrain.html">fix restrain command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html">fix rigid command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nve-command">fix rigid/nve command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nvt-command">fix rigid/nvt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-npt-command">fix rigid/npt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nph-command">fix rigid/nph command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-small-command">fix rigid/small command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nve-small-command">fix rigid/nve/small command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nvt-small-command">fix rigid/nvt/small command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-npt-small-command">fix rigid/npt/small command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rigid.html#fix-rigid-nph-small-command">fix rigid/nph/small command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_rx.html">fix rx command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_saed_vtk.html">fix saed/vtk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_setforce.html#fix-setforce-kk-command">fix setforce/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_smd_adjust_dt.html">fix smd/adjust_dt command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_spring_chunk.html">fix spring/chunk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_spring_self.html">fix spring/self command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_store_force.html">fix store/force command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_temp_berendsen.html">fix temp/berendsen command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_temp_csvr.html">fix temp/csvr command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_temp_csvr.html#fix-temp-csld-command">fix temp/csld command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_temp_rescale.html">fix temp/rescale command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_temp_rescale_eff.html">fix temp/rescale/eff command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_ttm.html#fix-ttm-mod-command">fix ttm/mod command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_viscosity.html">fix viscosity command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_viscous.html">fix viscous command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall.html">fix wall/lj93 command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-lj126-command">fix wall/lj126 command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-lj1043-command">fix wall/lj1043 command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall.html#fix-wall-colloid-command">fix wall/colloid command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_gran.html">fix wall/gran command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_piston.html">fix wall/piston command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_reflect.html">fix wall/reflect command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_reflect.html#fix-wall-reflect-kk-command">fix wall/reflect/kk command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_region.html">fix wall/region command</a></li>
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<li class="toctree-l2"><a class="reference internal" href="fix_wall_srd.html">fix wall/srd command</a></li>
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</ul>
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<li class="toctree-l1"><a class="reference internal" href="angles.html">Angle Styles</a></li>
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<li class="toctree-l1"><a class="reference internal" href="dihedrals.html">Dihedral Styles</a></li>
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<li>fix ave/histo command</li>
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<div class="section" id="fix-ave-histo-command">
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<span id="index-0"></span><h1>fix ave/histo command</h1>
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</div>
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<div class="section" id="fix-ave-histo-weight-command">
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<h1>fix ave/histo/weight 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">style</span> <span class="n">Nevery</span> <span class="n">Nrepeat</span> <span class="n">Nfreq</span> <span class="n">lo</span> <span class="n">hi</span> <span class="n">Nbin</span> <span class="n">value1</span> <span class="n">value2</span> <span class="o">...</span> <span class="n">keyword</span> <span class="n">args</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">style = <em>ave/histo</em> or <em>ave/histo/weight</em> = style name of this fix command</p>
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</li>
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<li><p class="first">Nevery = use input values every this many timesteps</p>
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</li>
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<li><p class="first">Nrepeat = # of times to use input values for calculating histogram</p>
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</li>
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<li><p class="first">Nfreq = calculate histogram every this many timesteps</p>
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</li>
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<li><p class="first">lo,hi = lo/hi bounds within which to histogram</p>
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</li>
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<li><p class="first">Nbin = # of histogram bins</p>
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</li>
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<li><p class="first">one or more input values can be listed</p>
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</li>
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<li><p class="first">value = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[N], f_ID, f_ID[N], v_name</p>
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<pre class="literal-block">
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x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
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c_ID = scalar or vector calculated by a compute with ID
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c_ID[I] = Ith component of vector or Ith column of array calculated by a compute with ID, I can include wildcard (see below)
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f_ID = scalar or vector calculated by a fix with ID
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f_ID[I] = Ith component of vector or Ith column of array calculated by a fix with ID, I can include wildcard (see below)
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v_name = value(s) calculated by an equal-style or vector-style or atom-style variable with name
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v_name[I] = value calculated by a vector-style variable with name
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</pre>
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</li>
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<li><p class="first">zero or more keyword/arg pairs may be appended</p>
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</li>
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<li><p class="first">keyword = <em>mode</em> or <em>file</em> or <em>ave</em> or <em>start</em> or <em>beyond</em> or <em>overwrite</em> or <em>title1</em> or <em>title2</em> or <em>title3</em></p>
|
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<pre class="literal-block">
|
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<em>mode</em> arg = <em>scalar</em> or <em>vector</em>
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scalar = all input values are scalars
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vector = all input values are vectors
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<em>file</em> arg = filename
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filename = name of file to output histogram(s) to
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<em>ave</em> args = <em>one</em> or <em>running</em> or <em>window</em>
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one = output a new average value every Nfreq steps
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running = output cumulative average of all previous Nfreq steps
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window M = output average of M most recent Nfreq steps
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<em>start</em> args = Nstart
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|
Nstart = start averaging on this timestep
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<em>beyond</em> arg = <em>ignore</em> or <em>end</em> or <em>extra</em>
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|
ignore = ignore values outside histogram lo/hi bounds
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end = count values outside histogram lo/hi bounds in end bins
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extra = create 2 extra bins for value outside histogram lo/hi bounds
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<em>overwrite</em> arg = none = overwrite output file with only latest output
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<em>title1</em> arg = string
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string = text to print as 1st line of output file
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<em>title2</em> arg = string
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string = text to print as 2nd line of output file
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<em>title3</em> arg = string
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string = text to print as 3rd line of output file, only for vector mode
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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 ave/histo 100 5 1000 0.5 1.5 50 c_myTemp file temp.histo ave running
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fix 1 all ave/histo 100 5 1000 -5 5 100 c_thermo_press[2] c_thermo_press[3] title1 "My output values"
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fix 1 all ave/histo 100 5 1000 -5 5 100 c_thermo_press[*]
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fix 1 all ave/histo 1 100 1000 -2.0 2.0 18 vx vy vz mode vector ave running beyond extra
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fix 1 all ave/histo/weight 1 1 1 10 100 2000 c_XRD[1] c_XRD[2]
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</pre>
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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>Use one or more values as inputs every few timesteps to create a
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single histogram. The histogram can then be averaged over longer
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|
timescales. The resulting histogram can be used by other <a class="reference internal" href="Section_howto.html#howto-15"><span class="std std-ref">output commands</span></a>, and can also be written to a
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file. The fix ave/histo/weight command has identical syntax to fix
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ave/histo, except that exactly two values must be specified. See
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details below.</p>
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<p>The group specified with this command is ignored for global and local
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|
input values. For per-atom input values, only atoms in the group
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contribute to the histogram. Note that regardless of the specified
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|
group, specified values may represent calculations performed by
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|
computes and fixes which store their own “group” definition.</p>
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<p>A histogram is simply a count of the number of values that fall within
|
|
a histogram bin. <em>Nbins</em> are defined, with even spacing between <em>lo</em>
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|
and <em>hi</em>. Values that fall outside the lo/hi bounds can be treated in
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|
different ways; see the discussion of the <em>beyond</em> keyword below.</p>
|
|
<p>Each input value can be an atom attribute (position, velocity, force
|
|
component) or can be the result of a <a class="reference internal" href="compute.html"><span class="doc">compute</span></a> or
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|
<a class="reference internal" href="fix.html"><span class="doc">fix</span></a> or the evaluation of an equal-style or vector-style or
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|
atom-style <a class="reference internal" href="variable.html"><span class="doc">variable</span></a>. The set of input values can be
|
|
either all global, all per-atom, or all local quantities. Inputs of
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|
different kinds (e.g. global and per-atom) cannot be mixed. Atom
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attributes are per-atom vector values. See the doc page for
|
|
individual “compute” and “fix” commands to see what kinds of
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|
quantities they generate.</p>
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|
<p>Note that the output of this command is a single histogram for all
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|
input values combined together, not one histogram per input value.
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|
See below for details on the format of the output of this fix.</p>
|
|
<p>The input values must either be all scalars or all vectors (or
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|
arrays), depending on the setting of the <em>mode</em> keyword.</p>
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<p>If <em>mode</em> = scalar, then the input values must be scalars, or vectors
|
|
with a bracketed term appended, indicating the Ith value of the vector
|
|
is used.</p>
|
|
<p>If <em>mode</em> = vector, then the input values must be vectors, or arrays
|
|
with a bracketed term appended, indicating the Ith column of the array
|
|
is used.</p>
|
|
<p>Note that for values from a compute or fix, the bracketed index I can
|
|
be specified using a wildcard asterisk with the index to effectively
|
|
specify multiple values. This takes the form “*” or “*n” or “n*” or
|
|
“m*n”. If N = the size of the vector (for <em>mode</em> = scalar) or the
|
|
number of columns in the array (for <em>mode</em> = vector), then an asterisk
|
|
with no numeric values means all indices from 1 to N. A leading
|
|
asterisk means all indices from 1 to n (inclusive). A trailing
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|
asterisk means all indices from n to N (inclusive). A middle asterisk
|
|
means all indices from m to n (inclusive).</p>
|
|
<p>Using a wildcard is the same as if the individual elements of the
|
|
vector or columns of the array had been listed one by one. E.g. these
|
|
2 fix ave/histo commands are equivalent, since the <a class="reference internal" href="compute_com_chunk.html"><span class="doc">compute com/chunk</span></a> command creates a global array with
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|
3 columns:</p>
|
|
<pre class="literal-block">
|
|
compute myCOM all com/chunk
|
|
fix 1 all ave/histo 100 1 100 c_myCOM[*] file tmp1.com mode vector
|
|
fix 2 all ave/histo 100 1 100 c_myCOM[1] c_myCOM[2] c_myCOM[3] file tmp2.com mode vector
|
|
</pre>
|
|
<p>If the fix ave/histo/weight command is used, exactly two values must
|
|
be specified. If the values are vectors, they must be the same
|
|
length. The first value (a scalar or vector) is what is histogrammed
|
|
into bins, in the same manner the fix ave/histo command operates. The
|
|
second value (a scalar or vector) is used as a “weight”. This means
|
|
that instead of each value tallying a “1” to its bin, the
|
|
corresponding weight is tallied. E.g. The Nth entry (weight) in the
|
|
second vector is tallied to the bin corresponding to the Nth entry in
|
|
the first vector.</p>
|
|
<hr class="docutils" />
|
|
<p>The <em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> arguments specify on what
|
|
timesteps the input values will be used in order to contribute to the
|
|
histogram. The final histogram is generated on timesteps that are
|
|
multiple of <em>Nfreq</em>. It is averaged over <em>Nrepeat</em> histograms,
|
|
computed in the preceding portion of the simulation every <em>Nevery</em>
|
|
timesteps. <em>Nfreq</em> must be a multiple of <em>Nevery</em> and <em>Nevery</em> must
|
|
be non-zero even if <em>Nrepeat</em> is 1. Also, the timesteps
|
|
contributing to the histogram value cannot overlap,
|
|
i.e. Nrepeat*Nevery can not exceed Nfreq.</p>
|
|
<p>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then input values
|
|
on timesteps 90,92,94,96,98,100 will be used to compute the final
|
|
histogram on timestep 100. Similarly for timesteps
|
|
190,192,194,196,198,200 on timestep 200, etc. If Nrepeat=1 and Nfreq
|
|
= 100, then no time averaging of the histogram is done; a histogram is
|
|
simply generated on timesteps 100,200,etc.</p>
|
|
<hr class="docutils" />
|
|
<p>The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
|
|
self-explanatory. Note that other atom attributes can be used as
|
|
inputs to this fix by using the <a class="reference internal" href="compute_property_atom.html"><span class="doc">compute property/atom</span></a> command and then specifying
|
|
an input value from that compute.</p>
|
|
<p>If a value begins with “c_”, a compute ID must follow which has been
|
|
previously defined in the input script. If <em>mode</em> = scalar, then if
|
|
no bracketed term is appended, the global scalar calculated by the
|
|
compute is used. If a bracketed term is appended, the Ith element of
|
|
the global vector calculated by the compute is used. If <em>mode</em> =
|
|
vector, then if no bracketed term is appended, the global or per-atom
|
|
or local vector calculated by the compute is used. If a bracketed
|
|
term is appended, the Ith column of the global or per-atom or local
|
|
array calculated by the compute is used. See the discussion above for
|
|
how I can be specified with a wildcard asterisk to effectively specify
|
|
multiple values.</p>
|
|
<p>Note that there is a <a class="reference internal" href="compute_reduce.html"><span class="doc">compute reduce</span></a> command
|
|
which can sum per-atom quantities into a global scalar or vector which
|
|
can thus be accessed by fix ave/histo. Or it can be a compute defined
|
|
not in your input script, but by <a class="reference internal" href="thermo_style.html"><span class="doc">thermodynamic output</span></a> or other fixes such as <a class="reference internal" href="fix_nh.html"><span class="doc">fix nvt</span></a> or <a class="reference internal" href="fix_temp_rescale.html"><span class="doc">fix temp/rescale</span></a>. See
|
|
the doc pages for these commands which give the IDs of these computes.
|
|
Users can also write code for their own compute styles and <a class="reference internal" href="Section_modify.html"><span class="doc">add them to LAMMPS</span></a>.</p>
|
|
<p>If a value begins with “f_”, a fix ID must follow which has been
|
|
previously defined in the input script. If <em>mode</em> = scalar, then if
|
|
no bracketed term is appended, the global scalar calculated by the fix
|
|
is used. If a bracketed term is appended, the Ith element of the
|
|
global vector calculated by the fix is used. If <em>mode</em> = vector, then
|
|
if no bracketed term is appended, the global or per-atom or local
|
|
vector calculated by the fix is used. If a bracketed term is
|
|
appended, the Ith column of the global or per-atom or local array
|
|
calculated by the fix is used. See the discussion above for how I can
|
|
be specified with a wildcard asterisk to effectively specify multiple
|
|
values.</p>
|
|
<p>Note that some fixes only produce their values on certain timesteps,
|
|
which must be compatible with <em>Nevery</em>, else an error will result.
|
|
Users can also write code for their own fix styles and <a class="reference internal" href="Section_modify.html"><span class="doc">add them to LAMMPS</span></a>.</p>
|
|
<p>If a value begins with “v_”, a variable name must follow which has
|
|
been previously defined in the input script. If <em>mode</em> = scalar, then
|
|
only equal-style or vector-style variables can be used, which both
|
|
produce global values. In this mode, a vector-style variable requires
|
|
a bracketed term to specify the Ith element of the vector calculated
|
|
by the variable. If <em>mode</em> = vector, then only vector-style or
|
|
atom-style variables can be used, which produce a global or per-atom
|
|
vector respectively. The vector-style variable must be used without a
|
|
bracketed term. See the <a class="reference internal" href="variable.html"><span class="doc">variable</span></a> command for details.</p>
|
|
<p>Note that variables of style <em>equal</em>, <em>vector</em>, and <em>atom</em> define a
|
|
formula which can reference individual atom properties or
|
|
thermodynamic keywords, or they can invoke other computes, fixes, or
|
|
variables when they are evaluated, so this is a very general means of
|
|
specifying quantities to histogram.</p>
|
|
<hr class="docutils" />
|
|
<p>Additional optional keywords also affect the operation of this fix.</p>
|
|
<p>If the <em>mode</em> keyword is set to <em>scalar</em>, then all input values must
|
|
be global scalars, or elements of global vectors. If the <em>mode</em>
|
|
keyword is set to <em>vector</em>, then all input values must be global or
|
|
per-atom or local vectors, or columns of global or per-atom or local
|
|
arrays.</p>
|
|
<p>The <em>beyond</em> keyword determines how input values that fall outside the
|
|
<em>lo</em> to <em>hi</em> bounds are treated. Values such that <em>lo</em> <= value <=
|
|
<em>hi</em> are assigned to one bin. Values on a bin boundary are assigned
|
|
to the lower of the 2 bins. If <em>beyond</em> is set to <em>ignore</em> then
|
|
values < <em>lo</em> and values > <em>hi</em> are ignored, i.e. they are not binned.
|
|
If <em>beyond</em> is set to <em>end</em> then values < <em>lo</em> are counted in the
|
|
first bin and values > <em>hi</em> are counted in the last bin. If <em>beyond</em>
|
|
is set to <em>extend</em> then two extra bins are created, so that there are
|
|
Nbins+2 total bins. Values < <em>lo</em> are counted in the first bin and
|
|
values > <em>hi</em> are counted in the last bin (Nbins+1). Values between
|
|
<em>lo</em> and <em>hi</em> (inclusive) are counted in bins 2 thru Nbins+1. The
|
|
“coordinate” stored and printed for these two extra bins is <em>lo</em> and
|
|
<em>hi</em>.</p>
|
|
<p>The <em>ave</em> keyword determines how the histogram produced every <em>Nfreq</em>
|
|
steps are averaged with histograms produced on previous steps that
|
|
were multiples of <em>Nfreq</em>, before they are accessed by another output
|
|
command or written to a file.</p>
|
|
<p>If the <em>ave</em> setting is <em>one</em>, then the histograms produced on
|
|
timesteps that are multiples of <em>Nfreq</em> are independent of each other;
|
|
they are output as-is without further averaging.</p>
|
|
<p>If the <em>ave</em> setting is <em>running</em>, then the histograms produced on
|
|
timesteps that are multiples of <em>Nfreq</em> are summed and averaged in a
|
|
cumulative sense before being output. Each bin value in the histogram
|
|
is thus the average of the bin value produced on that timestep with
|
|
all preceding values for the same bin. This running average begins
|
|
when the fix is defined; it can only be restarted by deleting the fix
|
|
via the <a class="reference internal" href="unfix.html"><span class="doc">unfix</span></a> command, or by re-defining the fix by
|
|
re-specifying it.</p>
|
|
<p>If the <em>ave</em> setting is <em>window</em>, then the histograms produced on
|
|
timesteps that are multiples of <em>Nfreq</em> are summed within a moving
|
|
“window” of time, so that the last M histograms are used to produce
|
|
the output. E.g. if M = 3 and Nfreq = 1000, then the output on step
|
|
10000 will be the combined histogram of the individual histograms on
|
|
steps 8000,9000,10000. Outputs on early steps will be sums over less
|
|
than M histograms if they are not available.</p>
|
|
<p>The <em>start</em> keyword specifies what timestep histogramming will begin
|
|
on. The default is step 0. Often input values can be 0.0 at time 0,
|
|
so setting <em>start</em> to a larger value can avoid including a 0.0 in
|
|
a running or windowed histogram.</p>
|
|
<p>The <em>file</em> keyword allows a filename to be specified. Every <em>Nfreq</em>
|
|
steps, one histogram is written to the file. This includes a leading
|
|
line that contains the timestep, number of bins, the total count of
|
|
values contributing to the histogram, the count of values that were
|
|
not histogrammed (see the <em>beyond</em> keyword), the minimum value
|
|
encountered, and the maximum value encountered. The min/max values
|
|
include values that were not histogrammed. Following the leading
|
|
line, one line per bin is written into the file. Each line contains
|
|
the bin #, the coordinate for the center of the bin (between <em>lo</em> and
|
|
<em>hi</em>), the count of values in the bin, and the normalized count. The
|
|
normalized count is the bin count divided by the total count (not
|
|
including values not histogrammed), so that the normalized values sum
|
|
to 1.0 across all bins.</p>
|
|
<p>The <em>overwrite</em> keyword will continuously overwrite the output file
|
|
with the latest output, so that it only contains one timestep worth of
|
|
output. This option can only be used with the <em>ave running</em> setting.</p>
|
|
<p>The <em>title1</em> and <em>title2</em> and <em>title3</em> keywords allow specification of
|
|
the strings that will be printed as the first 3 lines of the output
|
|
file, assuming the <em>file</em> keyword was used. LAMMPS uses default
|
|
values for each of these, so they do not need to be specified.</p>
|
|
<p>By default, these header lines are as follows:</p>
|
|
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="c1"># Histogram for fix ID</span>
|
|
<span class="c1"># TimeStep Number-of-bins Total-counts Missing-counts Min-value Max-value</span>
|
|
<span class="c1"># Bin Coord Count Count/Total</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>In the first line, ID is replaced with the fix-ID. The second line
|
|
describes the six values that are printed at the first of each section
|
|
of output. The third describes the 4 values printed for each bin in
|
|
the histogram.</p>
|
|
<hr class="docutils" />
|
|
<p><strong>Restart, fix_modify, output, run start/stop, minimize info:</strong></p>
|
|
<p>No information about this fix is written to <a class="reference internal" href="restart.html"><span class="doc">binary restart files</span></a>. 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 produces a global vector and global array 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 values can only be accessed on timesteps that are multiples of
|
|
<em>Nfreq</em> since that is when a histogram is generated. The global
|
|
vector has 4 values:</p>
|
|
<ul class="simple">
|
|
<li>1 = total counts in the histogram</li>
|
|
<li>2 = values that were not histogrammed (see <em>beyond</em> keyword)</li>
|
|
<li>3 = min value of all input values, including ones not histogrammed</li>
|
|
<li>4 = max value of all input values, including ones not histogrammed</li>
|
|
</ul>
|
|
<p>The global array has # of rows = Nbins and # of columns = 3. The
|
|
first column has the bin coordinate, the 2nd column has the count of
|
|
values in that histogram bin, and the 3rd column has the bin count
|
|
divided by the total count (not including missing counts), so that the
|
|
values in the 3rd column sum to 1.0.</p>
|
|
<p>The vector and array values calculated by this fix are all treated as
|
|
intensive. If this is not the case, e.g. due to histogramming
|
|
per-atom input values, then you will need to account for that when
|
|
interpreting the values produced by this fix.</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>
|
|
<blockquote>
|
|
<div>none</div></blockquote>
|
|
</div>
|
|
<div class="section" id="related-commands">
|
|
<h2>Related commands</h2>
|
|
<p><a class="reference internal" href="compute.html"><span class="doc">compute</span></a>, <a class="reference internal" href="fix_ave_atom.html"><span class="doc">fix ave/atom</span></a>, <a class="reference internal" href="fix_ave_chunk.html"><span class="doc">fix ave/chunk</span></a>, <a class="reference internal" href="fix_ave_time.html"><span class="doc">fix ave/time</span></a>,
|
|
<a class="reference internal" href="variable.html"><span class="doc">variable</span></a>, <a class="reference internal" href="fix_ave_correlate.html"><span class="doc">fix ave/correlate</span></a>,</p>
|
|
<p><strong>Default:</strong> none</p>
|
|
<p>The option defaults are mode = scalar, ave = one, start = 0, no file
|
|
output, beyond = ignore, and title 1,2,3 = strings as described above.</p>
|
|
</div>
|
|
</div>
|
|
|
|
|
|
</div>
|
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</div>
|
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<footer>
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<div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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<a href="fix_ave_time.html" class="btn btn-neutral float-right" title="fix ave/time command" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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<a href="fix_ave_correlate_long.html" class="btn btn-neutral" title="fix ave/correlate/long command" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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<p>
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© Copyright 2013 Sandia Corporation.
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</p>
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