From 8d18bc0e6092e9f89be4f8d1cfe11aaf9ceb593c Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 9 May 2016 20:13:19 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14966 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/html/Section_commands.html | 6 +++--- doc/html/Section_modify.html | 2 +- doc/html/change_box.html | 2 +- doc/html/compute_angle.html | 2 +- doc/html/compute_angle_local.html | 2 +- doc/html/compute_angmom_chunk.html | 2 +- doc/html/compute_body_local.html | 2 +- doc/html/compute_bond.html | 2 +- doc/html/compute_bond_local.html | 6 +++--- doc/html/compute_chunk_atom.html | 2 +- doc/html/compute_com.html | 2 +- doc/html/compute_com_chunk.html | 2 +- doc/html/compute_dihedral.html | 2 +- doc/html/compute_dipole_chunk.html | 2 +- doc/html/compute_displace_atom.html | 2 +- doc/html/compute_dpd.html | 2 +- doc/html/compute_dpd_atom.html | 2 +- doc/html/compute_erotate_asphere.html | 2 +- doc/html/compute_erotate_rigid.html | 2 +- doc/html/compute_erotate_sphere.html | 2 +- doc/html/compute_erotate_sphere_atom.html | 2 +- doc/html/compute_group_group.html | 4 ++-- doc/html/compute_gyration.html | 2 +- doc/html/compute_gyration_chunk.html | 2 +- doc/html/compute_heat_flux.html | 4 ++-- doc/html/compute_improper.html | 2 +- doc/html/compute_inertia_chunk.html | 2 +- doc/html/compute_ke.html | 2 +- doc/html/compute_ke_atom.html | 2 +- doc/html/compute_ke_atom_eff.html | 2 +- doc/html/compute_ke_eff.html | 2 +- doc/html/compute_ke_rigid.html | 2 +- doc/html/compute_meso_e_atom.html | 2 +- doc/html/compute_meso_rho_atom.html | 2 +- doc/html/compute_meso_t_atom.html | 2 +- doc/html/compute_msd.html | 2 +- doc/html/compute_msd_chunk.html | 2 +- doc/html/compute_msd_nongauss.html | 2 +- doc/html/compute_omega_chunk.html | 2 +- doc/html/compute_pair.html | 4 ++-- doc/html/compute_pair_local.html | 12 ++++++------ doc/html/compute_pe.html | 2 +- doc/html/compute_pe_atom.html | 2 +- doc/html/compute_pressure.html | 2 +- doc/html/compute_property_atom.html | 2 +- doc/html/compute_property_chunk.html | 2 +- doc/html/compute_rdf.html | 2 +- doc/html/compute_reduce.html | 2 +- doc/html/compute_slice.html | 2 +- doc/html/compute_smd_contact_radius.html | 2 +- doc/html/compute_smd_hourglass_error.html | 2 +- doc/html/compute_smd_internal_energy.html | 2 +- doc/html/compute_smd_plastic_strain.html | 2 +- doc/html/compute_smd_plastic_strain_rate.html | 2 +- doc/html/compute_smd_rho.html | 2 +- doc/html/compute_smd_tlsph_defgrad.html | 2 +- doc/html/compute_smd_tlsph_dt.html | 2 +- doc/html/compute_smd_tlsph_num_neighs.html | 2 +- doc/html/compute_smd_tlsph_strain.html | 2 +- doc/html/compute_smd_tlsph_strain_rate.html | 2 +- doc/html/compute_smd_tlsph_stress.html | 2 +- doc/html/compute_smd_triangle_mesh_vertices.html | 2 +- doc/html/compute_smd_ulsph_num_neighs.html | 2 +- doc/html/compute_smd_ulsph_strain.html | 2 +- doc/html/compute_smd_ulsph_strain_rate.html | 2 +- doc/html/compute_smd_ulsph_stress.html | 2 +- doc/html/compute_smd_vol.html | 2 +- doc/html/compute_stress_atom.html | 2 +- doc/html/compute_temp.html | 4 ++-- doc/html/compute_temp_asphere.html | 4 ++-- doc/html/compute_temp_body.html | 4 ++-- doc/html/compute_temp_chunk.html | 8 ++++---- doc/html/compute_temp_com.html | 4 ++-- doc/html/compute_temp_cs.html | 4 ++-- doc/html/compute_temp_deform.html | 4 ++-- doc/html/compute_temp_deform_eff.html | 4 ++-- doc/html/compute_temp_partial.html | 4 ++-- doc/html/compute_temp_profile.html | 6 +++--- doc/html/compute_temp_ramp.html | 6 +++--- doc/html/compute_temp_region.html | 4 ++-- doc/html/compute_temp_region_eff.html | 4 ++-- doc/html/compute_temp_rotate.html | 4 ++-- doc/html/compute_temp_sphere.html | 4 ++-- doc/html/compute_ti.html | 2 +- doc/html/compute_torque_chunk.html | 2 +- doc/html/compute_vacf.html | 2 +- doc/html/compute_vcm_chunk.html | 2 +- doc/html/compute_voronoi_atom.html | 4 ++-- doc/html/create_atoms.html | 2 +- doc/html/displace_atoms.html | 2 +- doc/html/dump.html | 2 +- doc/html/dump_custom_vtk.html | 2 +- doc/html/dump_image.html | 6 +++--- doc/html/dump_modify.html | 6 +++--- doc/html/fix_append_atoms.html | 2 +- doc/html/fix_ave_chunk.html | 6 +++--- doc/html/fix_ave_spatial.html | 4 ++-- doc/html/fix_ave_spatial_sphere.html | 4 ++-- doc/html/fix_deform.html | 10 +++++----- doc/html/fix_deposit.html | 2 +- doc/html/fix_external.html | 2 +- doc/html/fix_gravity.html | 2 +- doc/html/fix_heat.html | 2 +- doc/html/fix_indent.html | 4 ++-- doc/html/fix_langevin.html | 2 +- doc/html/fix_langevin_drude.html | 2 +- doc/html/fix_move.html | 2 +- doc/html/fix_nh.html | 8 ++++---- doc/html/fix_nve_limit.html | 2 +- doc/html/fix_phonon.html | 2 +- doc/html/fix_press_berendsen.html | 6 +++--- doc/html/fix_recenter.html | 2 +- doc/html/fix_rigid.html | 6 +++--- doc/html/fix_temp_berendsen.html | 2 +- doc/html/fix_temp_csvr.html | 2 +- doc/html/fix_thermal_conductivity.html | 2 +- doc/html/fix_viscous.html | 2 +- doc/html/fix_wall.html | 2 +- doc/html/fix_wall_piston.html | 2 +- doc/html/fix_wall_reflect.html | 2 +- doc/html/fix_wall_srd.html | 2 +- doc/html/genindex.html | 4 ---- doc/html/lattice.html | 6 +++--- doc/html/mass.html | 2 +- doc/html/min_modify.html | 2 +- doc/html/molecule.html | 2 +- doc/html/neighbor.html | 2 +- doc/html/package.html | 2 +- doc/html/pair_airebo.html | 2 +- doc/html/pair_bop.html | 2 +- doc/html/pair_comb.html | 2 +- doc/html/pair_dipole.html | 2 +- doc/html/pair_eam.html | 6 +++--- doc/html/pair_edip.html | 2 +- doc/html/pair_eff.html | 2 +- doc/html/pair_eim.html | 2 +- doc/html/pair_lcbop.html | 2 +- doc/html/pair_meam.html | 2 +- doc/html/pair_meam_spline.html | 2 +- doc/html/pair_meam_sw_spline.html | 2 +- doc/html/pair_mgpt.html | 2 +- doc/html/pair_polymorphic.html | 2 +- doc/html/pair_quip.html | 2 +- doc/html/pair_reax.html | 2 +- doc/html/pair_reax_c.html | 2 +- doc/html/pair_sw.html | 2 +- doc/html/pair_tersoff.html | 2 +- doc/html/pair_tersoff_mod.html | 2 +- doc/html/pair_tersoff_zbl.html | 2 +- doc/html/pair_vashishta.html | 2 +- doc/html/pair_zbl.html | 2 +- doc/html/read_data.html | 4 ++-- doc/html/read_restart.html | 2 +- doc/html/region.html | 2 +- doc/html/searchindex.js | 2 +- doc/html/thermo_style.html | 6 +++--- doc/html/timestep.html | 6 +++--- doc/html/velocity.html | 4 ++-- 158 files changed, 219 insertions(+), 223 deletions(-) diff --git a/doc/html/Section_commands.html b/doc/html/Section_commands.html index e92b48a4cf..70187d7547 100644 --- a/doc/html/Section_commands.html +++ b/doc/html/Section_commands.html @@ -335,7 +335,7 @@ commands need only be used if a non-default value is desired.

Set parameters that need to be defined before atoms are created or read-in from a file.

-

The relevant commands are units, +

The relevant commands are units, dimension, newton, processors, boundary, atom_style, atom_modify.

@@ -404,7 +404,7 @@ in the command’s documentation.

Initialization:

atom_modify, atom_style, boundary, dimension, -newton, processors, units

+newton, processors, units

Atom definition:

create_atoms, create_box, lattice, read_data, @@ -575,7 +575,7 @@ in the command’s documentation.

undump unfix -units +units variable velocity write_coeff diff --git a/doc/html/Section_modify.html b/doc/html/Section_modify.html index 88ab26a836..2af9707e6d 100644 --- a/doc/html/Section_modify.html +++ b/doc/html/Section_modify.html @@ -254,7 +254,7 @@ parallel. E.g. don’t accumulate a bunch of data on a single processor and analyze it. You run the risk of seriously degrading the parallel efficiency.
  • If your new feature reads arguments or writes output, make sure you -follow the unit conventions discussed by the units +follow the unit conventions discussed by the units command.
  • If you add something you think is truly useful and doesn’t impact LAMMPS performance when it isn’t used, send an email to the diff --git a/doc/html/change_box.html b/doc/html/change_box.html index d7aa07bbc1..67d959720c 100644 --- a/doc/html/change_box.html +++ b/doc/html/change_box.html @@ -409,7 +409,7 @@ including this one, have been processed.

    The units keyword determines the meaning of the distance units used to define various arguments. A box value selects standard distance -units as defined by the units command, e.g. Angstroms for +units as defined by the units command, e.g. Angstroms for units = real or metal. A lattice value means the distance units are in lattice spacings. The lattice command must have been previously used to define the lattice spacing.

    diff --git a/doc/html/compute_angle.html b/doc/html/compute_angle.html index b29151ede2..998f44a241 100644 --- a/doc/html/compute_angle.html +++ b/doc/html/compute_angle.html @@ -158,7 +158,7 @@ number of sub_styles defined by the this section for an overview of LAMMPS output options.

    The vector values are “extensive” and will be in energy -units.

    +units.

    Restrictions

    diff --git a/doc/html/compute_angle_local.html b/doc/html/compute_angle_local.html index 3cb8c9f1e7..80d36a8df2 100644 --- a/doc/html/compute_angle_local.html +++ b/doc/html/compute_angle_local.html @@ -181,7 +181,7 @@ keywords. The vector or array can be accessed by any command that uses local values from a compute as input. See this section for an overview of LAMMPS output options.

    The output for theta will be in degrees. The output for eng will -be in energy units.

    +be in energy units.

    Restrictions

    diff --git a/doc/html/compute_angmom_chunk.html b/doc/html/compute_angmom_chunk.html index a8722b532a..5e2921771e 100644 --- a/doc/html/compute_angmom_chunk.html +++ b/doc/html/compute_angmom_chunk.html @@ -191,7 +191,7 @@ These values can be accessed by any command that uses global array values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    The array values are “intensive”. The array values will be in -mass-velocity-distance units.

    +mass-velocity-distance units.

    Restrictions

    diff --git a/doc/html/compute_body_local.html b/doc/html/compute_body_local.html index 33119b8b46..af9e525674 100644 --- a/doc/html/compute_body_local.html +++ b/doc/html/compute_body_local.html @@ -196,7 +196,7 @@ specified, a local array is produced where the number of columns = the number of keywords. The vector or array can be accessed by any command that uses local values from a compute as input. See this section for an overview of LAMMPS output options.

    -

    The units for output values depend on the body style.

    +

    The units for output values depend on the body style.

    Restrictions

    diff --git a/doc/html/compute_bond.html b/doc/html/compute_bond.html index 615004f913..05dbb6b21a 100644 --- a/doc/html/compute_bond.html +++ b/doc/html/compute_bond.html @@ -158,7 +158,7 @@ These values can be used by any command that uses global scalar or vector values from a compute as input. See this section for an overview of LAMMPS output options.

    The vector values are “extensive” and will be in energy -units.

    +units.

    Restrictions

    diff --git a/doc/html/compute_bond_local.html b/doc/html/compute_bond_local.html index d1def02d18..1ece04f5b0 100644 --- a/doc/html/compute_bond_local.html +++ b/doc/html/compute_bond_local.html @@ -187,9 +187,9 @@ local array is produced where the number of columns = the number of keywords. The vector or array can be accessed by any command that uses local values from a compute as input. See this section for an overview of LAMMPS output options.

    -

    The output for dist will be in distance units. The -output for eng will be in energy units. The output for -force will be in force units.

    +

    The output for dist will be in distance units. The +output for eng will be in energy units. The output for +force will be in force units.

    Restrictions

    diff --git a/doc/html/compute_chunk_atom.html b/doc/html/compute_chunk_atom.html index 8319769579..c40f622fef 100644 --- a/doc/html/compute_chunk_atom.html +++ b/doc/html/compute_chunk_atom.html @@ -644,7 +644,7 @@ and crmax.

    be used. For non-orthogonal (triclinic) simulation boxes, only the reduced option may be used.

    A box value selects standard distance units as defined by the -units command, e.g. Angstroms for units = real or metal. +units command, e.g. Angstroms for units = real or metal. A lattice value means the distance units are in lattice spacings. The lattice command must have been previously used to define the lattice spacing. A reduced value means normalized diff --git a/doc/html/compute_com.html b/doc/html/compute_com.html index e7754ad7c7..c50edf375b 100644 --- a/doc/html/compute_com.html +++ b/doc/html/compute_com.html @@ -165,7 +165,7 @@ accessed by indices 1-3 by any command that uses global vector values from a compute as input. See this section for an overview of LAMMPS output options.

    The vector values are “intensive”. The vector values will be in -distance units.

    +distance units.

    Restrictions

    diff --git a/doc/html/compute_com_chunk.html b/doc/html/compute_com_chunk.html index f18084b1b9..12dd5d56ad 100644 --- a/doc/html/compute_com_chunk.html +++ b/doc/html/compute_com_chunk.html @@ -189,7 +189,7 @@ values can be accessed by any command that uses global array values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    The array values are “intensive”. The array values will be in -distance units.

    +distance units.

    Restrictions

    diff --git a/doc/html/compute_dihedral.html b/doc/html/compute_dihedral.html index ba623d5684..55916e86eb 100644 --- a/doc/html/compute_dihedral.html +++ b/doc/html/compute_dihedral.html @@ -157,7 +157,7 @@ number of sub_styles defined by the this section for an overview of LAMMPS output options.

    The vector values are “extensive” and will be in energy -units.

    +units.

    Restrictions

    diff --git a/doc/html/compute_dipole_chunk.html b/doc/html/compute_dipole_chunk.html index 82317cf95d..de0651b194 100644 --- a/doc/html/compute_dipole_chunk.html +++ b/doc/html/compute_dipole_chunk.html @@ -194,7 +194,7 @@ chunk. These values can be accessed by any command that uses global array values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    The array values are “intensive”. The array values will be in -dipole units, i.e. charge units times distance units.

    +dipole units, i.e. charge units times distance units.

    Restrictions

    diff --git a/doc/html/compute_displace_atom.html b/doc/html/compute_displace_atom.html index 14b3b05284..f24a84160a 100644 --- a/doc/html/compute_displace_atom.html +++ b/doc/html/compute_displace_atom.html @@ -177,7 +177,7 @@ correctly with time=0 atom coordinates from the restart file.

    accessed by indices 1-4 by any command that uses per-atom values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    -

    The per-atom array values will be in distance units.

    +

    The per-atom array values will be in distance units.

    Restrictions

    diff --git a/doc/html/compute_dpd.html b/doc/html/compute_dpd.html index ddab1ca7a8..12e58daa9f 100644 --- a/doc/html/compute_dpd.html +++ b/doc/html/compute_dpd.html @@ -160,7 +160,7 @@ relations:

    U, dpdTheta, N_particles), which can be accessed by indices 1-5. See this section for an overview of LAMMPS output options.

    -

    The vector values will be in energy and temperature units.

    +

    The vector values will be in energy and temperature units.

    Restrictions

    diff --git a/doc/html/compute_dpd_atom.html b/doc/html/compute_dpd_atom.html index 195981a949..b37d01442f 100644 --- a/doc/html/compute_dpd_atom.html +++ b/doc/html/compute_dpd_atom.html @@ -156,7 +156,7 @@ that uses per-particle values from a compute as input. See Section_howto15 for an overview of LAMMPS output options.

    The per-particle array values will be in energy (u_cond, u_mech) and -temperature (dpdTheta) units.

    +temperature (dpdTheta) units.

    Restrictions

    diff --git a/doc/html/compute_erotate_asphere.html b/doc/html/compute_erotate_asphere.html index 4af35ae60a..c9e784b28a 100644 --- a/doc/html/compute_erotate_asphere.html +++ b/doc/html/compute_erotate_asphere.html @@ -165,7 +165,7 @@ used by any command that uses a global scalar value from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    The scalar value calculated by this compute is “extensive”. The -scalar value will be in energy units.

    +scalar value will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_erotate_rigid.html b/doc/html/compute_erotate_rigid.html index 0e46c9e7fe..cc5c52525a 100644 --- a/doc/html/compute_erotate_rigid.html +++ b/doc/html/compute_erotate_rigid.html @@ -163,7 +163,7 @@ uses a global scalar value from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    The scalar value calculated by this compute is “extensive”. The -scalar value will be in energy units.

    +scalar value will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_erotate_sphere.html b/doc/html/compute_erotate_sphere.html index 4785bf0a12..1a0559fdb7 100644 --- a/doc/html/compute_erotate_sphere.html +++ b/doc/html/compute_erotate_sphere.html @@ -160,7 +160,7 @@ used by any command that uses a global scalar value from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    The scalar value calculated by this compute is “extensive”. The -scalar value will be in energy units.

    +scalar value will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_erotate_sphere_atom.html b/doc/html/compute_erotate_sphere_atom.html index 0ab254c224..d33818079d 100644 --- a/doc/html/compute_erotate_sphere_atom.html +++ b/doc/html/compute_erotate_sphere_atom.html @@ -162,7 +162,7 @@ in the specified compute group or for point particles with a radius = any command that uses per-atom values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    -

    The per-atom vector values will be in energy units.

    +

    The per-atom vector values will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_group_group.html b/doc/html/compute_group_group.html index a7a46a6236..bab284060f 100644 --- a/doc/html/compute_group_group.html +++ b/doc/html/compute_group_group.html @@ -213,8 +213,8 @@ These values can be used by any command that uses global scalar or vector values from a compute as input. See this section for an overview of LAMMPS output options.

    Both the scalar and vector values calculated by this compute are -“extensive”. The scalar value will be in energy units. -The vector values will be in force units.

    +“extensive”. The scalar value will be in energy units. +The vector values will be in force units.

    Restrictions

    diff --git a/doc/html/compute_gyration.html b/doc/html/compute_gyration.html index 9d92b09b0d..5958bda2d9 100644 --- a/doc/html/compute_gyration.html +++ b/doc/html/compute_gyration.html @@ -177,7 +177,7 @@ vector values from a compute as input. See units respectively.

    +distance^2 units respectively.

    Restrictions

    diff --git a/doc/html/compute_gyration_chunk.html b/doc/html/compute_gyration_chunk.html index 388ee64c04..4105254e76 100644 --- a/doc/html/compute_gyration_chunk.html +++ b/doc/html/compute_gyration_chunk.html @@ -209,7 +209,7 @@ input. See

    All the vector or array values calculated by this compute are “intensive”. The vector or array values will be in distance -units, since they are the square root of values +units, since they are the square root of values represented by the formula above.

    diff --git a/doc/html/compute_heat_flux.html b/doc/html/compute_heat_flux.html index 6357ed4531..5af22ca900 100644 --- a/doc/html/compute_heat_flux.html +++ b/doc/html/compute_heat_flux.html @@ -212,9 +212,9 @@ the simulation. Note that if the compute is “all”, then the appropriate volume to divide by is the simulation box volume. However, if a sub-group is used, it should be the volume containing those atoms.

    -

    The vector values will be in energy*velocity units. Once +

    The vector values will be in energy*velocity units. Once divided by a volume the units will be that of flux, namely -energy/area/time units

    +energy/area/time units

    Restrictions

    diff --git a/doc/html/compute_improper.html b/doc/html/compute_improper.html index 5b1e51e336..b8a180f76e 100644 --- a/doc/html/compute_improper.html +++ b/doc/html/compute_improper.html @@ -157,7 +157,7 @@ number of sub_styles defined by the this section for an overview of LAMMPS output options.

    The vector values are “extensive” and will be in energy -units.

    +units.

    Restrictions

    diff --git a/doc/html/compute_inertia_chunk.html b/doc/html/compute_inertia_chunk.html index ac29221054..6472b84eed 100644 --- a/doc/html/compute_inertia_chunk.html +++ b/doc/html/compute_inertia_chunk.html @@ -190,7 +190,7 @@ as listed above. These values can be accessed by any command that uses global array values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    The array values are “intensive”. The array values will be in -mass*distance^2 units.

    +mass*distance^2 units.

    Restrictions

    diff --git a/doc/html/compute_ke.html b/doc/html/compute_ke.html index a3000f0f0d..b3d25227a3 100644 --- a/doc/html/compute_ke.html +++ b/doc/html/compute_ke.html @@ -166,7 +166,7 @@ can be used by any command that uses a global scalar value from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    The scalar value calculated by this compute is “extensive”. The -scalar value will be in energy units.

    +scalar value will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_ke_atom.html b/doc/html/compute_ke_atom.html index ea8c40a8bb..60e2752d10 100644 --- a/doc/html/compute_ke_atom.html +++ b/doc/html/compute_ke_atom.html @@ -155,7 +155,7 @@ specified compute group.

    any command that uses per-atom values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    -

    The per-atom vector values will be in energy units.

    +

    The per-atom vector values will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_ke_atom_eff.html b/doc/html/compute_ke_atom_eff.html index 00b22b9256..0c5ec701d7 100644 --- a/doc/html/compute_ke_atom_eff.html +++ b/doc/html/compute_ke_atom_eff.html @@ -180,7 +180,7 @@ electrons) not in the specified compute group.

    accessed by any command that uses per-atom computes as input. See Section_howto 15 for an overview of LAMMPS output options.

    -

    The per-atom vector values will be in energy units.

    +

    The per-atom vector values will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_ke_eff.html b/doc/html/compute_ke_eff.html index b614a9d25b..3f0d224ac6 100644 --- a/doc/html/compute_ke_eff.html +++ b/doc/html/compute_ke_eff.html @@ -181,7 +181,7 @@ used by any command that uses a global scalar value from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    The scalar value calculated by this compute is “extensive”. The -scalar value will be in energy units.

    +scalar value will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_ke_rigid.html b/doc/html/compute_ke_rigid.html index 27c5451b25..d8d1905549 100644 --- a/doc/html/compute_ke_rigid.html +++ b/doc/html/compute_ke_rigid.html @@ -161,7 +161,7 @@ rigid bodies). This value can be used by any command that uses a global scalar value from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    The scalar value calculated by this compute is “extensive”. The -scalar value will be in energy units.

    +scalar value will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_meso_e_atom.html b/doc/html/compute_meso_e_atom.html index 21b1e95553..a88d739406 100644 --- a/doc/html/compute_meso_e_atom.html +++ b/doc/html/compute_meso_e_atom.html @@ -158,7 +158,7 @@ specified compute group.

    any command that uses per-atom values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    -

    The per-atom vector values will be in energy units.

    +

    The per-atom vector values will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_meso_rho_atom.html b/doc/html/compute_meso_rho_atom.html index dd832b844d..c4da0bc379 100644 --- a/doc/html/compute_meso_rho_atom.html +++ b/doc/html/compute_meso_rho_atom.html @@ -158,7 +158,7 @@ specified compute group.

    any command that uses per-atom values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    -

    The per-atom vector values will be in mass/volume units.

    +

    The per-atom vector values will be in mass/volume units.

    Restrictions

    diff --git a/doc/html/compute_meso_t_atom.html b/doc/html/compute_meso_t_atom.html index c6111acd65..ae8859ba9a 100644 --- a/doc/html/compute_meso_t_atom.html +++ b/doc/html/compute_meso_t_atom.html @@ -159,7 +159,7 @@ specified compute group.

    any command that uses per-atom values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    -

    The per-atom vector values will be in temperature units.

    +

    The per-atom vector values will be in temperature units.

    Restrictions

    diff --git a/doc/html/compute_msd.html b/doc/html/compute_msd.html index 71b3e59085..ff4d0ca8cf 100644 --- a/doc/html/compute_msd.html +++ b/doc/html/compute_msd.html @@ -215,7 +215,7 @@ accessed by indices 1-4 by any command that uses global vector values from a compute as input. See this section for an overview of LAMMPS output options.

    The vector values are “intensive”. The vector values will be in -distance^2 units.

    +distance^2 units.

    Restrictions

    diff --git a/doc/html/compute_msd_chunk.html b/doc/html/compute_msd_chunk.html index 0aba6d8d95..9db300a8a1 100644 --- a/doc/html/compute_msd_chunk.html +++ b/doc/html/compute_msd_chunk.html @@ -226,7 +226,7 @@ accessed by any command that uses global array values from a compute as input. See this section for an overview of LAMMPS output options.

    The array values are “intensive”. The array values will be in -distance^2 units.

    +distance^2 units.

    Restrictions

    diff --git a/doc/html/compute_msd_nongauss.html b/doc/html/compute_msd_nongauss.html index a185b2a470..056dd59073 100644 --- a/doc/html/compute_msd_nongauss.html +++ b/doc/html/compute_msd_nongauss.html @@ -177,7 +177,7 @@ accessed by indices 1-3 by any command that uses global vector values from a compute as input. See this section for an overview of LAMMPS output options.

    The vector values are “intensive”. The first vector value will be in -distance^2 units, the second is in distance^4 units, and +distance^2 units, the second is in distance^4 units, and the 3rd is dimensionless.

    diff --git a/doc/html/compute_omega_chunk.html b/doc/html/compute_omega_chunk.html index 80f35b0737..e2873b3b56 100644 --- a/doc/html/compute_omega_chunk.html +++ b/doc/html/compute_omega_chunk.html @@ -191,7 +191,7 @@ These values can be accessed by any command that uses global array values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    The array values are “intensive”. The array values will be in -velocity/distance units.

    +velocity/distance units.

    Restrictions

    diff --git a/doc/html/compute_pair.html b/doc/html/compute_pair.html index a38d482dcb..a90747a5bb 100644 --- a/doc/html/compute_pair.html +++ b/doc/html/compute_pair.html @@ -185,8 +185,8 @@ from a compute as input. See units. The vector -values will typically also be in energy units, but see +

    The scalar value will be in energy units. The vector +values will typically also be in energy units, but see the doc page for the pair style for details.

    diff --git a/doc/html/compute_pair_local.html b/doc/html/compute_pair_local.html index 922b25d56a..531e15cada 100644 --- a/doc/html/compute_pair_local.html +++ b/doc/html/compute_pair_local.html @@ -179,9 +179,9 @@ example of ones that do are the units. The output -eng will be in energy units. The outputs force, -fx, fy, and fz will be in force units. The output +

    The output dist will be in distance units. The output +eng will be in energy units. The outputs force, +fx, fy, and fz will be in force units. The output pN will be in whatever units the pair style defines.

    Note that as atoms migrate from processor to processor, there will be no consistent ordering of the entries within the local vector or array @@ -217,9 +217,9 @@ local array is produced where the number of columns = the number of keywords. The vector or array can be accessed by any command that uses local values from a compute as input. See this section for an overview of LAMMPS output options.

    -

    The output for dist will be in distance units. The -output for eng will be in energy units. The output for -force will be in force units.

    +

    The output for dist will be in distance units. The +output for eng will be in energy units. The output for +force will be in force units.

    Restrictions

    diff --git a/doc/html/compute_pe.html b/doc/html/compute_pe.html index 9c71a10b65..aaaa9370ff 100644 --- a/doc/html/compute_pe.html +++ b/doc/html/compute_pe.html @@ -200,7 +200,7 @@ value can be used by any command that uses a global scalar value from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    The scalar value calculated by this compute is “extensive”. The -scalar value will be in energy units.

    +scalar value will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_pe_atom.html b/doc/html/compute_pe_atom.html index 2b95c153cf..b5a74ff29b 100644 --- a/doc/html/compute_pe_atom.html +++ b/doc/html/compute_pe_atom.html @@ -191,7 +191,7 @@ those are global contributions to the system energy.

    any command that uses per-atom values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    -

    The per-atom vector values will be in energy units.

    +

    The per-atom vector values will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_pressure.html b/doc/html/compute_pressure.html index cdee346c85..62864812f2 100644 --- a/doc/html/compute_pressure.html +++ b/doc/html/compute_pressure.html @@ -229,7 +229,7 @@ or vector values from a compute as input. See

    The scalar and vector values calculated by this compute are “intensive”. The scalar and vector values will be in pressure -units.

    +units.

    Restrictions

    diff --git a/doc/html/compute_property_atom.html b/doc/html/compute_property_atom.html index 417c581ce8..66c8df0d2e 100644 --- a/doc/html/compute_property_atom.html +++ b/doc/html/compute_property_atom.html @@ -262,7 +262,7 @@ per-atom array is produced where the number of columns = the number of inputs. The vector or array can be accessed by any command that uses per-atom values from a compute as input. See this section for an overview of LAMMPS output options.

    -

    The vector or array values will be in whatever units the +

    The vector or array values will be in whatever units the corresponding attribute is in, e.g. velocity units for vx, charge units for q, etc.

    diff --git a/doc/html/compute_property_chunk.html b/doc/html/compute_property_chunk.html index 73abeb96ac..d2cb052319 100644 --- a/doc/html/compute_property_chunk.html +++ b/doc/html/compute_property_chunk.html @@ -186,7 +186,7 @@ is the center point of the bin in the corresponding dimension. Style bin/1d only defines a coord1 attribute. Style bin/2d adds a coord2 attribute. Style bin/3d adds a coord3 attribute.

    Note that if the value of the units keyword used in the compute chunk/atom command is box or lattice, the -coordN attributes will be in distance units. If the +coordN attributes will be in distance units. If the value of the units keyword is reduced, the coordN attributes will be in unitless reduced units (0-1).

    The simplest way to output the results of the compute property/chunk diff --git a/doc/html/compute_rdf.html b/doc/html/compute_rdf.html index c8d486553f..90808a40ed 100644 --- a/doc/html/compute_rdf.html +++ b/doc/html/compute_rdf.html @@ -242,7 +242,7 @@ by any command that uses a global values from a compute as input. See LAMMPS output options.

    The array values calculated by this compute are all “intensive”.

    The first column of array values will be in distance -units. The g(r) columns of array values are normalized +units. The g(r) columns of array values are normalized numbers >= 0.0. The coordination number columns of array values are also numbers >= 0.0.

    diff --git a/doc/html/compute_reduce.html b/doc/html/compute_reduce.html index 217f3fd4bf..001fd9b0ce 100644 --- a/doc/html/compute_reduce.html +++ b/doc/html/compute_reduce.html @@ -281,7 +281,7 @@ for an overview of LAMMPS output options.

    “intensive”, except when the sum or sumsq modes are used on per-atom or local vectors, in which case the calculated values are “extensive”.

    -

    The scalar or vector values will be in whatever units the +

    The scalar or vector values will be in whatever units the quantities being reduced are in.

    diff --git a/doc/html/compute_slice.html b/doc/html/compute_slice.html index 427f49ee77..ffe52d1230 100644 --- a/doc/html/compute_slice.html +++ b/doc/html/compute_slice.html @@ -220,7 +220,7 @@ array values calculated by this compute are “intensive”. If there a multiple input vectors, and any value in them is extensive, then the array values calculated by this compute are “extensive”. Values produced by a variable are treated as intensive.

    -

    The vector or array values will be in whatever units the +

    The vector or array values will be in whatever units the input quantities are in.

    diff --git a/doc/html/compute_smd_contact_radius.html b/doc/html/compute_smd_contact_radius.html index 0e19b35fa0..72a940008a 100644 --- a/doc/html/compute_smd_contact_radius.html +++ b/doc/html/compute_smd_contact_radius.html @@ -158,7 +158,7 @@ specified compute group.

    any command that uses per-particle values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    -

    The per-particle vector values will be in distance units.

    +

    The per-particle vector values will be in distance units.

    Restrictions

    diff --git a/doc/html/compute_smd_hourglass_error.html b/doc/html/compute_smd_hourglass_error.html index 595c8b3498..9c92105981 100644 --- a/doc/html/compute_smd_hourglass_error.html +++ b/doc/html/compute_smd_hourglass_error.html @@ -162,7 +162,7 @@ any command that uses per-particle values from a compute as input. See How-to discussions, section 6.15 for an overview of LAMMPS output options.

    The per-particle vector values will are dimensionless. See -units.

    +units.

    Restrictions

    diff --git a/doc/html/compute_smd_internal_energy.html b/doc/html/compute_smd_internal_energy.html index 14290c8b0a..5b084754cc 100644 --- a/doc/html/compute_smd_internal_energy.html +++ b/doc/html/compute_smd_internal_energy.html @@ -153,7 +153,7 @@ Mach Dynamics in LAMMPS.

    by any command that uses per-particle values from a compute as input. See How-to discussions, section 6.15 for an overview of LAMMPS output options.

    -

    The per-particle vector values will be given in units of energy.

    +

    The per-particle vector values will be given in units of energy.

    Restrictions

    diff --git a/doc/html/compute_smd_plastic_strain.html b/doc/html/compute_smd_plastic_strain.html index 90dd34a979..aab190912e 100644 --- a/doc/html/compute_smd_plastic_strain.html +++ b/doc/html/compute_smd_plastic_strain.html @@ -154,7 +154,7 @@ Mach Dynamics in LAMMPS.

    by any command that uses per-particle values from a compute as input. See How-to discussions, section 6.15 for an overview of LAMMPS output options.

    -

    The per-particle values will be given dimensionless. See units.

    +

    The per-particle values will be given dimensionless. See units.

    Restrictions

    diff --git a/doc/html/compute_smd_plastic_strain_rate.html b/doc/html/compute_smd_plastic_strain_rate.html index e0848e3f41..d97551d270 100644 --- a/doc/html/compute_smd_plastic_strain_rate.html +++ b/doc/html/compute_smd_plastic_strain_rate.html @@ -154,7 +154,7 @@ Mach Dynamics in LAMMPS.

    by any command that uses per-particle values from a compute as input. See How-to discussions, section 6.15 for an overview of LAMMPS output options.

    -

    The per-particle values will be given in units of one over time.

    +

    The per-particle values will be given in units of one over time.

    Restrictions

    diff --git a/doc/html/compute_smd_rho.html b/doc/html/compute_smd_rho.html index 2d199a90cd..3872b047f9 100644 --- a/doc/html/compute_smd_rho.html +++ b/doc/html/compute_smd_rho.html @@ -155,7 +155,7 @@ Mach Dynamics in LAMMPS.

    by any command that uses per-particle values from a compute as input. See How-to discussions, section 6.15 for an overview of LAMMPS output options.

    -

    The per-particle values will be in units of mass over volume.

    +

    The per-particle values will be in units of mass over volume.

    Restrictions

    diff --git a/doc/html/compute_smd_tlsph_defgrad.html b/doc/html/compute_smd_tlsph_defgrad.html index 8e23bd77f5..dc3d4ba56a 100644 --- a/doc/html/compute_smd_tlsph_defgrad.html +++ b/doc/html/compute_smd_tlsph_defgrad.html @@ -155,7 +155,7 @@ which can be accessed by any command that uses per-particle values from a compute as input. See How-to discussions, section 6.15 for an overview of LAMMPS output options.

    The per-particle vector values will be given dimensionless. See -units. The per-particle vector has 10 entries. The first +units. The per-particle vector has 10 entries. The first nine entries correspond to the xx, xy, xz, yx, yy, yz, zx, zy, zz components of the asymmetric deformation gradient tensor. The tenth entry is the determinant of the deformation gradient.

    diff --git a/doc/html/compute_smd_tlsph_dt.html b/doc/html/compute_smd_tlsph_dt.html index 9bc9c23e81..78f5e83e4f 100644 --- a/doc/html/compute_smd_tlsph_dt.html +++ b/doc/html/compute_smd_tlsph_dt.html @@ -159,7 +159,7 @@ Mach Dynamics in LAMMPS.

    by any command that uses per-particle values from a compute as input. See How-to discussions, section 6.15 for an overview of LAMMPS output options.

    -

    The per-particle values will be given in units of time.

    +

    The per-particle values will be given in units of time.

    Restrictions

    diff --git a/doc/html/compute_smd_tlsph_num_neighs.html b/doc/html/compute_smd_tlsph_num_neighs.html index 926a1661c8..9b005a819c 100644 --- a/doc/html/compute_smd_tlsph_num_neighs.html +++ b/doc/html/compute_smd_tlsph_num_neighs.html @@ -154,7 +154,7 @@ Mach Dynamics in LAMMPS.

    by any command that uses per-particle values from a compute as input. See How-to discussions, section 6.15 for an overview of LAMMPS output options.

    -

    The per-particle values are dimensionless. See units.

    +

    The per-particle values are dimensionless. See units.

    Restrictions

    diff --git a/doc/html/compute_smd_tlsph_strain.html b/doc/html/compute_smd_tlsph_strain.html index 6b58d8c318..3dfc7b01b4 100644 --- a/doc/html/compute_smd_tlsph_strain.html +++ b/doc/html/compute_smd_tlsph_strain.html @@ -154,7 +154,7 @@ which can be accessed by any command that uses per-particle values from a compute as input. See How-to discussions, section 6.15 for an overview of LAMMPS output options.

    The per-particle tensor values will be given dimensionless. See -units.

    +units.

    The per-particle vector has 6 entries, corresponding to the xx, yy, zz, xy, xz, yz components of the symmetric strain tensor.

    diff --git a/doc/html/compute_smd_tlsph_strain_rate.html b/doc/html/compute_smd_tlsph_strain_rate.html index e1b430b23f..06b2ca6984 100644 --- a/doc/html/compute_smd_tlsph_strain_rate.html +++ b/doc/html/compute_smd_tlsph_strain_rate.html @@ -153,7 +153,7 @@ Mach Dynamics in LAMMPS.

    which can be accessed by any command that uses per-particle values from a compute as input. See How-to discussions, section 6.15 for an overview of LAMMPS output options.

    -

    The values will be given in units of one over time.

    +

    The values will be given in units of one over time.

    The per-particle vector has 6 entries, corresponding to the xx, yy, zz, xy, xz, yz components of the symmetric strain rate tensor.

    diff --git a/doc/html/compute_smd_tlsph_stress.html b/doc/html/compute_smd_tlsph_stress.html index d14538fad5..e8b2465097 100644 --- a/doc/html/compute_smd_tlsph_stress.html +++ b/doc/html/compute_smd_tlsph_stress.html @@ -154,7 +154,7 @@ accessed by any command that uses per-particle values from a compute as input. See How-to discussions, section 6.15 for an overview of LAMMPS output options.

    -

    The values will be given in units of pressure.

    +

    The values will be given in units of pressure.

    The per-particle vector has 7 entries. The first six entries correspond to the xx, yy, zz, xy, xz and yz components of the symmetric Cauchy stress tensor. The seventh entry is the second diff --git a/doc/html/compute_smd_triangle_mesh_vertices.html b/doc/html/compute_smd_triangle_mesh_vertices.html index 2b4077d564..b4b047eadd 100644 --- a/doc/html/compute_smd_triangle_mesh_vertices.html +++ b/doc/html/compute_smd_triangle_mesh_vertices.html @@ -161,7 +161,7 @@ which is created via the `fix

    The output of this compute can be used with the dump2vtk_tris tool to generate a VTK representation of the smd/wall_surace mesh for visualization purposes.

    -

    The values will be given in units of distance.

    +

    The values will be given in units of distance.

    Restrictions

    diff --git a/doc/html/compute_smd_ulsph_num_neighs.html b/doc/html/compute_smd_ulsph_num_neighs.html index 425c4b81e5..865324dc9a 100644 --- a/doc/html/compute_smd_ulsph_num_neighs.html +++ b/doc/html/compute_smd_ulsph_num_neighs.html @@ -154,7 +154,7 @@ Mach Dynamics in LAMMPS.

    any command that uses per-particle values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    -

    The per-particle values will be given dimentionless, see units.

    +

    The per-particle values will be given dimentionless, see units.

    Restrictions

    diff --git a/doc/html/compute_smd_ulsph_strain.html b/doc/html/compute_smd_ulsph_strain.html index 86f90ceb6a..65c590ba28 100644 --- a/doc/html/compute_smd_ulsph_strain.html +++ b/doc/html/compute_smd_ulsph_strain.html @@ -156,7 +156,7 @@ LAMMPS output options.

    The per-particle vector has 6 entries, corresponding to the xx, yy, zz, xy, xz, yz components of the symmetric strain rate tensor.

    The per-particle tensor values will be given dimensionless, see -units.

    +units.

    Restrictions

    diff --git a/doc/html/compute_smd_ulsph_strain_rate.html b/doc/html/compute_smd_ulsph_strain_rate.html index 0f60ae8efd..f899e66f21 100644 --- a/doc/html/compute_smd_ulsph_strain_rate.html +++ b/doc/html/compute_smd_ulsph_strain_rate.html @@ -154,7 +154,7 @@ Mach Dynamics in LAMMPS.

    which can be accessed by any command that uses per-particle values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    -

    The values will be given in units of one over time.

    +

    The values will be given in units of one over time.

    The per-particle vector has 6 entries, corresponding to the xx, yy, zz, xy, xz, yz components of the symmetric strain rate tensor.

    diff --git a/doc/html/compute_smd_ulsph_stress.html b/doc/html/compute_smd_ulsph_stress.html index 51654a43e0..dad5e3e8e2 100644 --- a/doc/html/compute_smd_ulsph_stress.html +++ b/doc/html/compute_smd_ulsph_stress.html @@ -152,7 +152,7 @@ Mach Dynamics in LAMMPS.

    which can be accessed by any command that uses per-particle values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    -

    The values will be given in units of pressure.

    +

    The values will be given in units of pressure.

    The per-particle vector has 7 entries. The first six entries correspond to the xx, yy, zz, xy, xz, yz components of the symmetric Cauchy stress tensor. The seventh entry is the second invariant of the diff --git a/doc/html/compute_smd_vol.html b/doc/html/compute_smd_vol.html index 4029e0eb2f..462bdec670 100644 --- a/doc/html/compute_smd_vol.html +++ b/doc/html/compute_smd_vol.html @@ -153,7 +153,7 @@ Mach Dynamics in LAMMPS.

    by any command that uses per-particle values from a compute as input. See How-to discussions, section 6.15 for an overview of LAMMPS output options.

    -

    The per-particle vector values will be given in units of +

    The per-particle vector values will be given in units of volume.

    Additionally, the compute returns a scalar, which is the sum of the per-particle volumes of the group for which the fix is defined.

    diff --git a/doc/html/compute_stress_atom.html b/doc/html/compute_stress_atom.html index e99ece1705..d55fe581dc 100644 --- a/doc/html/compute_stress_atom.html +++ b/doc/html/compute_stress_atom.html @@ -246,7 +246,7 @@ accessed by indices 1-6 by any command that uses per-atom values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    The per-atom array values will be in pressure*volume -units as discussed above.

    +units as discussed above.

    Restrictions

    diff --git a/doc/html/compute_temp.html b/doc/html/compute_temp.html index b11eee9e07..865d29ee59 100644 --- a/doc/html/compute_temp.html +++ b/doc/html/compute_temp.html @@ -207,8 +207,8 @@ vector values from a compute as input. See units. The -vector values will be in energy units.

    +

    The scalar value will be in temperature units. The +vector values will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_temp_asphere.html b/doc/html/compute_temp_asphere.html index 06c17edaa9..164ab2a234 100644 --- a/doc/html/compute_temp_asphere.html +++ b/doc/html/compute_temp_asphere.html @@ -238,8 +238,8 @@ vector values from a compute as input. See units. The -vector values will be in energy units.

    +

    The scalar value will be in temperature units. The +vector values will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_temp_body.html b/doc/html/compute_temp_body.html index 807216d419..6115c821b9 100644 --- a/doc/html/compute_temp_body.html +++ b/doc/html/compute_temp_body.html @@ -219,8 +219,8 @@ vector values from a compute as input. See units. The -vector values will be in energy units.

    +

    The scalar value will be in temperature units. The +vector values will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_temp_chunk.html b/doc/html/compute_temp_chunk.html index 3d0d3eeb6d..7c593e7a80 100644 --- a/doc/html/compute_temp_chunk.html +++ b/doc/html/compute_temp_chunk.html @@ -312,10 +312,10 @@ compute as input. Again, see units. The -vector values will be in energy units. The array values -will be in temperature units for the temp value, and in -energy units for the kecom and internal values.

    +

    The scalar value will be in temperature units. The +vector values will be in energy units. The array values +will be in temperature units for the temp value, and in +energy units for the kecom and internal values.

    Restrictions

    diff --git a/doc/html/compute_temp_com.html b/doc/html/compute_temp_com.html index cd57a0da57..96cf303b8d 100644 --- a/doc/html/compute_temp_com.html +++ b/doc/html/compute_temp_com.html @@ -189,8 +189,8 @@ vector values from a compute as input. See units. The -vector values will be in energy units.

    +

    The scalar value will be in temperature units. The +vector values will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_temp_cs.html b/doc/html/compute_temp_cs.html index 4751726a56..8daa29344c 100644 --- a/doc/html/compute_temp_cs.html +++ b/doc/html/compute_temp_cs.html @@ -204,8 +204,8 @@ These values can be used by any command that uses global scalar or vector values from a compute as input.

    The scalar value calculated by this compute is “intensive”. The vector values are “extensive”.

    -

    The scalar value will be in temperature units. The -vector values will be in energy units.

    +

    The scalar value will be in temperature units. The +vector values will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_temp_deform.html b/doc/html/compute_temp_deform.html index 2922d5ce4a..c29816af3c 100644 --- a/doc/html/compute_temp_deform.html +++ b/doc/html/compute_temp_deform.html @@ -229,8 +229,8 @@ vector values from a compute as input. See units. The -vector values will be in energy units.

    +

    The scalar value will be in temperature units. The +vector values will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_temp_deform_eff.html b/doc/html/compute_temp_deform_eff.html index 748ee79b41..fbe48b1ac5 100644 --- a/doc/html/compute_temp_deform_eff.html +++ b/doc/html/compute_temp_deform_eff.html @@ -170,8 +170,8 @@ vector values from a compute as input. See units. The -vector values will be in energy units.

    +

    The scalar value will be in temperature units. The +vector values will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_temp_partial.html b/doc/html/compute_temp_partial.html index e20787b288..09178601b7 100644 --- a/doc/html/compute_temp_partial.html +++ b/doc/html/compute_temp_partial.html @@ -209,8 +209,8 @@ vector values from a compute as input. See units. The -vector values will be in energy units.

    +

    The scalar value will be in temperature units. The +vector values will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_temp_profile.html b/doc/html/compute_temp_profile.html index 849b471064..fcff076551 100644 --- a/doc/html/compute_temp_profile.html +++ b/doc/html/compute_temp_profile.html @@ -262,10 +262,10 @@ vector or array values from a compute as input. See units. The -vector values will be in energy units. The first column +

    The scalar value will be in temperature units. The +vector values will be in energy units. The first column of array values are counts; the values in the second column will be in -temperature units.

    +temperature units.

    Restrictions

    diff --git a/doc/html/compute_temp_ramp.html b/doc/html/compute_temp_ramp.html index bb551f9957..46ecafd332 100644 --- a/doc/html/compute_temp_ramp.html +++ b/doc/html/compute_temp_ramp.html @@ -169,7 +169,7 @@ simulation, N = number of atoms in the group, k = Boltzmann constant, and T = temperature.

    The units keyword determines the meaning of the distance units used for coordinates (c1,c2) and velocities (vlo,vhi). A box value -selects standard distance units as defined by the units +selects standard distance units as defined by the units command, e.g. Angstroms for units = real or metal. A lattice value means the distance units are in lattice spacings; e.g. velocity = lattice spacings / tau. The lattice command must have @@ -207,8 +207,8 @@ vector values from a compute as input. See units. The -vector values will be in energy units.

    +

    The scalar value will be in temperature units. The +vector values will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_temp_region.html b/doc/html/compute_temp_region.html index 028fae2b9a..8c82ba5c23 100644 --- a/doc/html/compute_temp_region.html +++ b/doc/html/compute_temp_region.html @@ -202,8 +202,8 @@ vector values from a compute as input. See units. The -vector values will be in energy units.

    +

    The scalar value will be in temperature units. The +vector values will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_temp_region_eff.html b/doc/html/compute_temp_region_eff.html index 25c158a78c..e58cfd8664 100644 --- a/doc/html/compute_temp_region_eff.html +++ b/doc/html/compute_temp_region_eff.html @@ -162,8 +162,8 @@ vector values from a compute as input. See units. The -vector values will be in energy units.

    +

    The scalar value will be in temperature units. The +vector values will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_temp_rotate.html b/doc/html/compute_temp_rotate.html index dd664c2735..a3d6dccafb 100644 --- a/doc/html/compute_temp_rotate.html +++ b/doc/html/compute_temp_rotate.html @@ -188,8 +188,8 @@ vector values from a compute as input. See units. The -vector values will be in energy units.

    +

    The scalar value will be in temperature units. The +vector values will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_temp_sphere.html b/doc/html/compute_temp_sphere.html index 0dec80de72..7ab79fd53d 100644 --- a/doc/html/compute_temp_sphere.html +++ b/doc/html/compute_temp_sphere.html @@ -226,8 +226,8 @@ vector values from a compute as input. See units. The -vector values will be in energy units.

    +

    The scalar value will be in temperature units. The +vector values will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_ti.html b/doc/html/compute_ti.html index 5701aeee75..efb269d33a 100644 --- a/doc/html/compute_ti.html +++ b/doc/html/compute_ti.html @@ -226,7 +226,7 @@ value can be used by any command that uses a global scalar value from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    The scalar value calculated by this compute is “extensive”.

    -

    The scalar value will be in energy units.

    +

    The scalar value will be in energy units.

    Restrictions

    diff --git a/doc/html/compute_torque_chunk.html b/doc/html/compute_torque_chunk.html index fb17297e21..bb1e4de5c4 100644 --- a/doc/html/compute_torque_chunk.html +++ b/doc/html/compute_torque_chunk.html @@ -190,7 +190,7 @@ can be accessed by any command that uses global array values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    The array values are “intensive”. The array values will be in -force-distance units.

    +force-distance units.

    Restrictions

    diff --git a/doc/html/compute_vacf.html b/doc/html/compute_vacf.html index 713789bce4..019154cb07 100644 --- a/doc/html/compute_vacf.html +++ b/doc/html/compute_vacf.html @@ -180,7 +180,7 @@ accessed by indices 1-4 by any command that uses global vector values from a compute as input. See this section for an overview of LAMMPS output options.

    The vector values are “intensive”. The vector values will be in -velocity^2 units.

    +velocity^2 units.

    Restrictions

    diff --git a/doc/html/compute_vcm_chunk.html b/doc/html/compute_vcm_chunk.html index 9672e1f90d..689e4d3d34 100644 --- a/doc/html/compute_vcm_chunk.html +++ b/doc/html/compute_vcm_chunk.html @@ -180,7 +180,7 @@ These values can be accessed by any command that uses global array values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

    The array values are “intensive”. The array values will be in -velocity units.

    +velocity units.

    Restrictions

    diff --git a/doc/html/compute_voronoi_atom.html b/doc/html/compute_voronoi_atom.html index 5b05cb77a6..c4ede1f7ec 100644 --- a/doc/html/compute_voronoi_atom.html +++ b/doc/html/compute_voronoi_atom.html @@ -317,8 +317,8 @@ keyword to turn off the production of the per-atom quantities. For the default value yes both quantities are produced. For the value no, only the local array is produced.

    -

    The Voronoi cell volume will be in distance units cubed. -The Voronoi face area will be in distance units squared.

    +

    The Voronoi cell volume will be in distance units cubed. +The Voronoi face area will be in distance units squared.

    Restrictions

    diff --git a/doc/html/create_atoms.html b/doc/html/create_atoms.html index e7b3d635fd..d2b1b65049 100644 --- a/doc/html/create_atoms.html +++ b/doc/html/create_atoms.html @@ -363,7 +363,7 @@ rotation.

    The units keyword determines the meaning of the distance units used to specify the coordinates of the one particle created by the single style. A box value selects standard distance units as defined by -the units command, e.g. Angstroms for units = real or +the units command, e.g. Angstroms for units = real or metal. A lattice value means the distance units are in lattice spacings.

    diff --git a/doc/html/displace_atoms.html b/doc/html/displace_atoms.html index 241ed70662..21efabec21 100644 --- a/doc/html/displace_atoms.html +++ b/doc/html/displace_atoms.html @@ -217,7 +217,7 @@ atom’s rotation.

    Distance units for displacements and the origin point of the rotate style are determined by the setting of box or lattice for the units keyword. Box means distance units as defined by the -units command - e.g. Angstroms for real units. +units command - e.g. Angstroms for real units. Lattice means distance units are in lattice spacings. The lattice command must have been previously used to define the lattice spacing.

    diff --git a/doc/html/dump.html b/doc/html/dump.html index 9a927a1fa5..16ab8c594f 100644 --- a/doc/html/dump.html +++ b/doc/html/dump.html @@ -587,7 +587,7 @@ mass. Vx, vy, vz, fx, fy, fz

    There are several options for outputting atom coordinates. The x, y, z attributes write atom coordinates “unscaled”, in the -appropriate distance units (Angstroms, sigma, etc). Use +appropriate distance units (Angstroms, sigma, etc). Use xs, ys, zs if you want the coordinates “scaled” to the box size, so that each value is 0.0 to 1.0. If the simulation box is triclinic (tilted), then all atom coords will still be between 0.0 and 1.0. Use diff --git a/doc/html/dump_custom_vtk.html b/doc/html/dump_custom_vtk.html index d23a7c09f7..425fc7dec2 100644 --- a/doc/html/dump_custom_vtk.html +++ b/doc/html/dump_custom_vtk.html @@ -312,7 +312,7 @@ atom type. mass is the atom mass. vx, vy, vz

    There are several options for outputting atom coordinates. The x, y, z attributes are used to write atom coordinates “unscaled”, in -the appropriate distance units (Angstroms, sigma, etc). +the appropriate distance units (Angstroms, sigma, etc). Additionaly, you can use xs, ys, zs if you want to also save the coordinates “scaled” to the box size, so that each value is 0.0 to 1.0. If the simulation box is triclinic (tilted), then all atom diff --git a/doc/html/dump_image.html b/doc/html/dump_image.html index d87a864619..04e766fde9 100644 --- a/doc/html/dump_image.html +++ b/doc/html/dump_image.html @@ -364,7 +364,7 @@ bodies, as discussed below. These particles can be drawn separately if the line, tri, or body keywords are used.

    The adiam keyword allows you to override the diameter setting to set a single numeric size. All atoms will be drawn with that -diameter, e.g. 1.5, which is in whatever distance units +diameter, e.g. 1.5, which is in whatever distance units the input script defines, e.g. Angstroms.

    The bond keyword allows to you to alter how bonds are drawn. A bond is only drawn if both atoms in the bond are being drawn due to being @@ -394,7 +394,7 @@ the dump none as indicated above).

    If a numeric value is specified, then all bonds will be drawn as cylinders with that diameter, e.g. 1.0, which is in whatever distance -units the input script defines, e.g. Angstroms.

    +units the input script defines, e.g. Angstroms.

    If atom is specified for the width value, then each bond will be drawn with a width corresponding to the minimum diameter of the 2 atoms in the bond.

    @@ -420,7 +420,7 @@ mapping of types to colors is as follows:

    change this via the dump_modify command.

    The line width can only be a numeric value, which specifies that all lines will be drawn as cylinders with that diameter, e.g. 1.0, which -is in whatever distance units the input script defines, +is in whatever distance units the input script defines, e.g. Angstroms.

    The tri keyword can be used when atom_style tri is used to define particles as triangles, and will draw them as triangles diff --git a/doc/html/dump_modify.html b/doc/html/dump_modify.html index 455724908b..40e325766e 100644 --- a/doc/html/dump_modify.html +++ b/doc/html/dump_modify.html @@ -444,7 +444,7 @@ nanometer accuracy, e.g. for N = 1000, the coordinates are written to

    The sfactor and tfactor keywords only apply to the dump xtc style. They allow customization of the unit conversion factors used when writing to XTC files. By default they are initialized for -whatever units style is being used, to write out +whatever units style is being used, to write out coordinates in nanometers and time in picoseconds. I.e. for real units, LAMMPS defines sfactor = 0.1 and tfactor = 0.001, since the Angstroms and fmsec used by real units are 0.1 nm and 0.001 psec @@ -542,7 +542,7 @@ that atoms of each type will be drawn in the image. The specified type should be an integer from 1 to Ntypes. As with the acolor keyword, a wildcard asterisk can be used as part of the type argument to specify a range of atomt types. The specified diam is -the size in whatever distance units the input script is +the size in whatever distance units the input script is using, e.g. Angstroms.

    The amap keyword can be used with the dump image @@ -687,7 +687,7 @@ set the diameter that bonds of each type will be drawn in the image. The specified type should be an integer from 1 to Nbondtypes. As with the bcolor keyword, a wildcard asterisk can be used as part of the type argument to specify a range of bond types. The specified -diam is the size in whatever distance units you are +diam is the size in whatever distance units you are using, e.g. Angstroms.

    The bitrate keyword can be used with the dump movie command to define the size of the resulting diff --git a/doc/html/fix_append_atoms.html b/doc/html/fix_append_atoms.html index d53243c00f..8f394db17e 100644 --- a/doc/html/fix_append_atoms.html +++ b/doc/html/fix_append_atoms.html @@ -193,7 +193,7 @@ measured from zhi and is set with the extent argument.

    The units keyword determines the meaning of the distance units used to define a wall position, but only when a numeric constant is used. A box value selects standard distance units as defined by the -units command, e.g. Angstroms for units = real or metal. +units command, e.g. Angstroms for units = real or metal. A lattice value means the distance units are in lattice spacings. The lattice command must have been previously used to define the lattice spacings.

    diff --git a/doc/html/fix_ave_chunk.html b/doc/html/fix_ave_chunk.html index b636808101..c5895fe148 100644 --- a/doc/html/fix_ave_chunk.html +++ b/doc/html/fix_ave_chunk.html @@ -293,7 +293,7 @@ an input value from that compute.

    each chunk, i.e. number/volume. The density/mass value means the mass density is computed for each chunk, i.e. total-mass/volume. The output values are in units of 1/volume or density (mass/volume). See -the units command doc page for the definition of density +the units command doc page for the definition of density for each choice of units, e.g. gram/cm^3. If the chunks defined by the compute chunk/atom command are spatial bins, the volume is the bin volume. Otherwise it is the volume of the @@ -475,11 +475,11 @@ coordinate. For bin/cylinder, Coord1 and Coord2 are used. Coord1 is the radial coordinate (away from the cylinder axis), and coord2 is the coordinate along the cylinder axis.

    Note that if the value of the units keyword used in the compute chunk/atom command is box or lattice, the -coordinate values will be in distance units. If the +coordinate values will be in distance units. If the value of the units keyword is reduced, the coordinate values will be in unitless reduced units (0-1). This is not true for the Coord1 value of style bin/sphere or bin/cylinder which both represent radial -dimensions. Those values are always in distance units.

    +dimensions. Those values are always in distance units.

    diff --git a/doc/html/fix_ave_spatial.html b/doc/html/fix_ave_spatial.html index a435667770..e8eb9f1a64 100644 --- a/doc/html/fix_ave_spatial.html +++ b/doc/html/fix_ave_spatial.html @@ -345,7 +345,7 @@ each bin, i.e. a weighting of 1 for each atom. The density/mass value means the mass density is computed in each bind, i.e. each atom is weighted by its mass. The resulting density is normalized by the volume of the bin so that units of number/volume or density are -output. See the units command doc page for the +output. See the units command doc page for the definition of density for each choice of units, e.g. gram/cm^3.

    If a value begins with “c_”, a compute ID must follow which has been previously defined in the input script. If no bracketed integer is @@ -409,7 +409,7 @@ are coordinate value. For orthogonal simulation boxes, any of the 3 options may be used. For non-orthogonal (triclinic) simulation boxes, only the reduced option may be used.

    A box value selects standard distance units as defined by the -units command, e.g. Angstroms for units = real or metal. +units command, e.g. Angstroms for units = real or metal. A lattice value means the distance units are in lattice spacings. The lattice command must have been previously used to define the lattice spacing. A reduced value means normalized diff --git a/doc/html/fix_ave_spatial_sphere.html b/doc/html/fix_ave_spatial_sphere.html index 109f9aa98d..07c8229dac 100644 --- a/doc/html/fix_ave_spatial_sphere.html +++ b/doc/html/fix_ave_spatial_sphere.html @@ -257,7 +257,7 @@ each bin, i.e. a weighting of 1 for each atom. The density/mass value means the mass density is computed in each bin, i.e. each atom is weighted by its mass. The resulting density is normalized by the volume of the bin so that units of number/volume or density are -output. See the units command doc page for the +output. See the units command doc page for the definition of density for each choice of units, e.g. gram/cm^3. The bin volume will always be calculated in box units, independent of the use of the units keyword in this command.

    @@ -323,7 +323,7 @@ simulation boxes, any of the 3 options may be used. For non-orthogonal (triclinic) simulation boxes, only the reduced option may be used.

    A box value selects standard distance units as defined by the -units command, e.g. Angstroms for units = real or metal. +units command, e.g. Angstroms for units = real or metal. A lattice value means the distance units are in lattice spacings. The lattice command must have been previously used to define the lattice spacing.

    diff --git a/doc/html/fix_deform.html b/doc/html/fix_deform.html index 82306671d2..8192f41e59 100644 --- a/doc/html/fix_deform.html +++ b/doc/html/fix_deform.html @@ -266,7 +266,7 @@ after 10 psec, the box length will have doubled. After 20 psec, it will have tripled.

    The erate style changes a dimension of the the box at a “constant engineering strain rate”. The units of the specified strain rate are -1/time. See the units command for the time units +1/time. See the units command for the time units associated with different choices of simulation units, e.g. picoseconds for “metal” units). Tensile strain is unitless and is defined as delta/L0, where L0 is the original box length and delta @@ -289,7 +289,7 @@ strain rate”. Note that this is not an “engineering strain rateR the other styles are. Rather, for a “true” rate, the rate of change is constant, which means the box dimension changes non-linearly with time from its initial to final value. The units of the specified -strain rate are 1/time. See the units command for the +strain rate are 1/time. See the units command for the time units associated with different choices of simulation units, e.g. picoseconds for “metal” units). Tensile strain is unitless and is defined as delta/L0, where L0 is the original box length and delta @@ -405,7 +405,7 @@ tilt factor will be 15 Angstroms. After 2 psec, it will be 25 Angstroms.

    The erate style changes a tilt factor at a “constant engineering shear strain rate”. The units of the specified shear strain rate are -1/time. See the units command for the time units +1/time. See the units command for the time units associated with different choices of simulation units, e.g. picoseconds for “metal” units). Shear strain is unitless and is defined as offset/length, where length is the box length perpendicular @@ -433,7 +433,7 @@ rate”, as the other styles are. Rather, for a “true” rate, th of change is constant, which means the tilt factor changes non-linearly with time from its initial to final value. The units of the specified shear strain rate are 1/time. See the -units command for the time units associated with +units command for the time units associated with different choices of simulation units, e.g. picoseconds for “metal” units). Shear strain is unitless and is defined as offset/length, where length is the box length perpendicular to the shear direction @@ -608,7 +608,7 @@ irregular-shaped sub-domain. For extreme values of tilt, LAMMPS may also lose atoms and generate an error.

    The units keyword determines the meaning of the distance units used to define various arguments. A box value selects standard distance -units as defined by the units command, e.g. Angstroms for +units as defined by the units command, e.g. Angstroms for units = real or metal. A lattice value means the distance units are in lattice spacings. The lattice command must have been previously used to define the lattice spacing. Note that the diff --git a/doc/html/fix_deposit.html b/doc/html/fix_deposit.html index 278f20266c..d74fda40ee 100644 --- a/doc/html/fix_deposit.html +++ b/doc/html/fix_deposit.html @@ -334,7 +334,7 @@ particles will be consecutive even if particles leave the system over time.

    The units keyword determines the meaning of the distance units used for the other deposition parameters. A box value selects standard -distance units as defined by the units command, +distance units as defined by the units command, e.g. Angstroms for units = real or metal. A lattice value means the distance units are in lattice spacings. The lattice command must have been previously used to define the lattice spacing. diff --git a/doc/html/fix_external.html b/doc/html/fix_external.html index d2a176da50..1005484ea5 100644 --- a/doc/html/fix_external.html +++ b/doc/html/fix_external.html @@ -217,7 +217,7 @@ method of the FixExternal class:

    where eng is the potential energy. Eng is an extensive quantity, meaning it should be the sum over per-atom energies of all affected -atoms. It should also be provided in energy units +atoms. It should also be provided in energy units consistent with the simulation. See the details below for how to insure this energy setting is used appropriately in a minimization.

    diff --git a/doc/html/fix_gravity.html b/doc/html/fix_gravity.html index 006dcb0889..6d6aac1460 100644 --- a/doc/html/fix_gravity.html +++ b/doc/html/fix_gravity.html @@ -179,7 +179,7 @@ adds the same force to each atom, independent of its mass. This command imparts the same acceleration to each atom (force/mass).

    The magnitude of the acceleration is specified in force/mass units. For granular systems (LJ units) this is typically 1.0. See the -units command for details.

    +units command for details.

    Style chute is typically used for simulations of chute flow where the specified angle is the chute angle, with flow occurring in the +x direction. For 3d systems, the tilt is away from the z axis; for 2d diff --git a/doc/html/fix_heat.html b/doc/html/fix_heat.html index 701cdc1be4..ecf031e9cf 100644 --- a/doc/html/fix_heat.html +++ b/doc/html/fix_heat.html @@ -170,7 +170,7 @@ parameter can be specified as a numeric constant or as a variable (see below). If it is a numeric constant or equal-style variable which evaluates to a scalar value, then the eflux determines the change in aggregate energy of the entire group of atoms per unit time, e.g. in -eV/psec for metal units. In this case it is an +eV/psec for metal units. In this case it is an “extensive” quantity, meaning its magnitude should be scaled with the number of atoms in the group. Note that since eflux has per-time units (i.e. it is a flux), this means that a larger value of N will diff --git a/doc/html/fix_indent.html b/doc/html/fix_indent.html index c8a8ce8bb9..7fc26b7806 100644 --- a/doc/html/fix_indent.html +++ b/doc/html/fix_indent.html @@ -253,7 +253,7 @@ is now a containing wall that traps the particles inside it. If the radius shrinks over time, it will squeeze the particles.

    The units keyword determines the meaning of the distance units used to define the indenter geometry. A box value selects standard -distance units as defined by the units command, +distance units as defined by the units command, e.g. Angstroms for units = real or metal. A lattice value means the distance units are in lattice spacings. The lattice command must have been previously used to define the lattice spacing. @@ -267,7 +267,7 @@ the the lattice spacings in a variable formula.

    The force constant K is not affected by the units keyword. It is always in force/distance^2 units where force and distance are defined -by the units command. If you wish K to be scaled by the +by the units command. If you wish K to be scaled by the lattice spacing, you can define K with a variable whose formula contains xlat, ylat, zlat keywords of the thermo_style command, e.g.

    diff --git a/doc/html/fix_langevin.html b/doc/html/fix_langevin.html index edf3efa19a..1df0b59dbb 100644 --- a/doc/html/fix_langevin.html +++ b/doc/html/fix_langevin.html @@ -257,7 +257,7 @@ in.

    The damp parameter is specified in time units and determines how rapidly the temperature is relaxed. For example, a value of 100.0 means to relax the temperature in a timespan of (roughly) 100 time -units (tau or fmsec or psec - see the units command). +units (tau or fmsec or psec - see the units command). The damp factor can be thought of as inversely related to the viscosity of the solvent. I.e. a small relaxation time implies a hi-viscosity solvent and vice versa. See the discussion about gamma diff --git a/doc/html/fix_langevin_drude.html b/doc/html/fix_langevin_drude.html index f01d0bd451..188354f331 100644 --- a/doc/html/fix_langevin_drude.html +++ b/doc/html/fix_langevin_drude.html @@ -273,7 +273,7 @@ particles.

    damp_com is the characteristic time for reaching thermal equilibrium of the centers of mass. For example, a value of 100.0 means to relax the temperature of the centers of mass in a timespan of (roughly) 100 -time units (tau or fmsec or psec - see the units +time units (tau or fmsec or psec - see the units command). damp_drude is the characteristic time for reaching thermal equilibrium of the dipoles. It is typically a few timesteps.

    The number seed_com and seed_drude are positive integers. They set diff --git a/doc/html/fix_move.html b/doc/html/fix_move.html index 66cf61d80e..d1f6c72c2f 100644 --- a/doc/html/fix_move.html +++ b/doc/html/fix_move.html @@ -294,7 +294,7 @@ velocity.

    The units keyword determines the meaning of the distance units used to define the linear velocity and wiggle amplitude and rotate origin. This setting is ignored for the variable style. A box -value selects standard units as defined by the units +value selects standard units as defined by the units command, e.g. velocity in Angstroms/fmsec and amplitude and position in Angstroms for units = real. A lattice value means the velocity units are in lattice spacings per time and the amplitude and position diff --git a/doc/html/fix_nh.html b/doc/html/fix_nh.html index f542b04a18..bc140c13ff 100644 --- a/doc/html/fix_nh.html +++ b/doc/html/fix_nh.html @@ -257,7 +257,7 @@ ramped value during the run from Tstart to Tstop. The Tda parameter is specified in time units and determines how rapidly the temperature is relaxed. For example, a value of 10.0 means to relax the temperature in a timespan of (roughly) 10 time units (e.g. tau or -fmsec or psec - see the units command). The atoms in the +fmsec or psec - see the units command). The atoms in the fix group are the only ones whose velocities and positions are updated by the velocity/position update portion of the integration.

    @@ -267,7 +267,7 @@ of Tdamp. If Tdamp is too small, the temperature can fluctuat wildly; if it is too large, the temperature will take a very long time to equilibrate. A good choice for many models is a Tdamp of around 100 timesteps. Note that this is NOT the same as 100 time units for -most units settings.

    +most units settings.

    The barostat parameters for fix styles npt and nph is specified @@ -302,7 +302,7 @@ simulation box must be triclinic, even if its initial tilt factors are Tdamp parameter, determining the time scale on which pressure is relaxed. For example, a value of 10.0 means to relax the pressure in a timespan of (roughly) 10 time units (e.g. tau or fmsec or psec - see -the units command).

    +the units command).

    Note

    A Nose-Hoover barostat will not work well for arbitrary values @@ -311,7 +311,7 @@ fluctuate wildly; if it is too large, the pressure will take a very long time to equilibrate. A good choice for many models is a Pdamp of around 1000 timesteps. However, note that Pdamp is specified in time units, and that timesteps are NOT the same as time units for most -units settings.

    +units settings.

    Regardless of what atoms are in the fix group (the only atoms which are time integrated), a global pressure or stress tensor is computed diff --git a/doc/html/fix_nve_limit.html b/doc/html/fix_nve_limit.html index ede833982c..0167dbee46 100644 --- a/doc/html/fix_nve_limit.html +++ b/doc/html/fix_nve_limit.html @@ -156,7 +156,7 @@ be computable (which typically means 2 atoms must have a separation distance > 0.0). But large velocities generated by large forces are reset to a value that corresponds to a displacement of length xmax in a single timestep. Xmax is specified in distance units; see the -units command for details. The value of xmax should be +units command for details. The value of xmax should be consistent with the neighbor skin distance and the frequency of neighbor list re-building, so that pairwise interactions are not missed on successive timesteps as atoms move. See the diff --git a/doc/html/fix_phonon.html b/doc/html/fix_phonon.html index 0eed3acb9e..74398f2dd0 100644 --- a/doc/html/fix_phonon.html +++ b/doc/html/fix_phonon.html @@ -236,7 +236,7 @@ dynamical matrix at only the gamma-point will/can be evaluated. Please keep in mind that fix-phonon is designed for cyrstals, it will be inefficient and even degrade the performance of lammps in case the unit cell is too large.

    The calculated dynamical matrix elements are written out in -energy/distance^2/mass units. The coordinates for q +energy/distance^2/mass units. The coordinates for q points in the log file is in the units of the basis vectors of the corresponding reciprocal lattice.

    diff --git a/doc/html/fix_press_berendsen.html b/doc/html/fix_press_berendsen.html index ffd58394b6..5480fb3db8 100644 --- a/doc/html/fix_press_berendsen.html +++ b/doc/html/fix_press_berendsen.html @@ -205,7 +205,7 @@ although you have the option to change that dimension via the units command).

    +(tau or fmsec or psec - see the units command).

    Note

    A Berendsen barostat will not work well for arbitrary values of @@ -214,7 +214,7 @@ fluctuate wildly; if it is too large, the pressure will take a very long time to equilibrate. A good choice for many models is a Pdamp of around 1000 timesteps. However, note that Pdamp is specified in time units, and that timesteps are NOT the same as time units for most -units settings.

    +units settings.

    Note

    @@ -322,7 +322,7 @@ various

    Default

    The keyword defaults are dilate = all, modulus = 10.0 in units of -pressure for whatever units are defined.

    +pressure for whatever units are defined.

    (Berendsen) Berendsen, Postma, van Gunsteren, DiNola, Haak, J Chem Phys, 81, 3684 (1984).

    diff --git a/doc/html/fix_recenter.html b/doc/html/fix_recenter.html index 4f1bdc2285..ae3ced35a4 100644 --- a/doc/html/fix_recenter.html +++ b/doc/html/fix_recenter.html @@ -176,7 +176,7 @@ example, the COM could be computed on a protein to keep it in the center of the simulation box. But the entire system (protein + water) could be shifted.

    If the units keyword is set to box, then the distance units of -x,y,z are defined by the units command - e.g. Angstroms +x,y,z are defined by the units command - e.g. Angstroms for real units. A lattice value means the distance units are in lattice spacings. The lattice command must have been previously used to define the lattice spacing. A fraction value diff --git a/doc/html/fix_rigid.html b/doc/html/fix_rigid.html index d543973b84..357919f88a 100644 --- a/doc/html/fix_rigid.html +++ b/doc/html/fix_rigid.html @@ -467,7 +467,7 @@ that dimension via the Tdamp parameter, determining the time scale on which pressure is relaxed. For example, a value of 10.0 means to relax the pressure in a timespan of (roughly) 10 time units (e.g. tau or fmsec or psec - see -the units command).

    +the units command).

    Regardless of what atoms are in the fix group (the only atoms which are time integrated), a global pressure or stress tensor is computed for all atoms. Similarly, when the size of the simulation box is @@ -532,7 +532,7 @@ run from Tstart to Tstop. The Tdamp parameter is spe time units and determines how rapidly the temperature is relaxed. For example, a value of 100.0 means to relax the temperature in a timespan of (roughly) 100 time units (tau or fmsec or psec - see the -units command). The random # seed must be a positive +units command). The random # seed must be a positive integer.

    The way that Langevin thermostatting operates is explained on the fix langevin doc page. If you wish to simply viscously damp the rotational motion without thermostatting, you can set @@ -555,7 +555,7 @@ from Tstart to Tstop. The Tdamp parameter is specifi units and determines how rapidly the temperature is relaxed. For example, a value of 100.0 means to relax the temperature in a timespan of (roughly) 100 time units (tau or fmsec or psec - see the -units command).

    +units command).

    Nose/Hoover chains are used in conjunction with this thermostat. The tparam keyword can optionally be used to change the chain settings used. Tchain is the number of thermostats in the Nose Hoover chain. diff --git a/doc/html/fix_temp_berendsen.html b/doc/html/fix_temp_berendsen.html index ebbb13626c..3f4a5f9a88 100644 --- a/doc/html/fix_temp_berendsen.html +++ b/doc/html/fix_temp_berendsen.html @@ -168,7 +168,7 @@ run from Tstart to Tstop. The Tdamp parameter is spe time units and determines how rapidly the temperature is relaxed. For example, a value of 100.0 means to relax the temperature in a timespan of (roughly) 100 time units (tau or fmsec or psec - see the -units command).

    +units command).

    Tstart can be specified as an equal-style variable. In this case, the Tstop setting is ignored. If the value is a variable, it should be specified as v_name, where name is the variable diff --git a/doc/html/fix_temp_csvr.html b/doc/html/fix_temp_csvr.html index 0d3874ecdd..f157f77c32 100644 --- a/doc/html/fix_temp_csvr.html +++ b/doc/html/fix_temp_csvr.html @@ -183,7 +183,7 @@ run from Tstart to Tstop. The Tdamp parameter is spe time units and determines how rapidly the temperature is relaxed. For example, a value of 100.0 means to relax the temperature in a timespan of (roughly) 100 time units (tau or fmsec or psec - see the -units command).

    +units command).

    Tstart can be specified as an equal-style variable. In this case, the Tstop setting is ignored. If the value is a variable, it should be specified as v_name, where name is the variable diff --git a/doc/html/fix_thermal_conductivity.html b/doc/html/fix_thermal_conductivity.html index 2d0426f6fe..071608653d 100644 --- a/doc/html/fix_thermal_conductivity.html +++ b/doc/html/fix_thermal_conductivity.html @@ -232,7 +232,7 @@ cummulative kinetic energy transferred between the bottom and middle of the simulation box (in the edim direction) is stored as a scalar quantity by this fix. This quantity is zeroed when the fix is defined and accumlates thereafter, once every N steps. The units of the -quantity are energy; see the units command for details. +quantity are energy; see the units command for details. The scalar value calculated by this fix is “intensive”.

    No parameter of this fix can be used with the start/stop keywords of the run command. This fix is not invoked during energy minimization.

    diff --git a/doc/html/fix_viscous.html b/doc/html/fix_viscous.html index af89e65c1d..00e6da04ee 100644 --- a/doc/html/fix_viscous.html +++ b/doc/html/fix_viscous.html @@ -174,7 +174,7 @@ times to adjust gamma for several atom types.

    Note

    You should specify gamma in force/velocity units. This is not the same as mass/time units, at least for some of the LAMMPS -units options like “real” or “metal” that are not +units options like “real” or “metal” that are not self-consistent.

    In a Brownian dynamics context, gamma = Kb T / D, where Kb = diff --git a/doc/html/fix_wall.html b/doc/html/fix_wall.html index 2c601bc4a5..0931658a23 100644 --- a/doc/html/fix_wall.html +++ b/doc/html/fix_wall.html @@ -294,7 +294,7 @@ variable is used. It is not relevant when EDGE is used to specify a face position. In the variable case, the variable is assumed to produce a value compatible with the units setting you specify.

    A box value selects standard distance units as defined by the -units command, e.g. Angstroms for units = real or metal. +units command, e.g. Angstroms for units = real or metal. A lattice value means the distance units are in lattice spacings. The lattice command must have been previously used to define the lattice spacings.

    diff --git a/doc/html/fix_wall_piston.html b/doc/html/fix_wall_piston.html index 8ebde444af..7146d85180 100644 --- a/doc/html/fix_wall_piston.html +++ b/doc/html/fix_wall_piston.html @@ -195,7 +195,7 @@ wall/piston.

    The units keyword determines the meaning of the distance units used to define a wall position, but only when a numeric constant is used.

    A box value selects standard distance units as defined by the -units command, e.g. Angstroms for units = real or metal. +units command, e.g. Angstroms for units = real or metal. A lattice value means the distance units are in lattice spacings. The lattice command must have been previously used to define the lattice spacings.

    diff --git a/doc/html/fix_wall_reflect.html b/doc/html/fix_wall_reflect.html index c103099fae..b74be31273 100644 --- a/doc/html/fix_wall_reflect.html +++ b/doc/html/fix_wall_reflect.html @@ -207,7 +207,7 @@ variable is used. It is not relevant when EDGE is used to specify a face position. In the variable case, the variable is assumed to produce a value compatible with the units setting you specify.

    A box value selects standard distance units as defined by the -units command, e.g. Angstroms for units = real or metal. +units command, e.g. Angstroms for units = real or metal. A lattice value means the distance units are in lattice spacings. The lattice command must have been previously used to define the lattice spacings.

    diff --git a/doc/html/fix_wall_srd.html b/doc/html/fix_wall_srd.html index c72f90b6bb..db9ceab4fa 100644 --- a/doc/html/fix_wall_srd.html +++ b/doc/html/fix_wall_srd.html @@ -241,7 +241,7 @@ to define a wall position, but only when a numeric constant is used. It is not relevant when EDGE or a variable is used to specify a face position.

    A box value selects standard distance units as defined by the -units command, e.g. Angstroms for units = real or metal. +units command, e.g. Angstroms for units = real or metal. A lattice value means the distance units are in lattice spacings. The lattice command must have been previously used to define the lattice spacings.

    diff --git a/doc/html/genindex.html b/doc/html/genindex.html index cda2a3aa6c..f2a539cec8 100644 --- a/doc/html/genindex.html +++ b/doc/html/genindex.html @@ -2235,10 +2235,6 @@
    unfix
    - -
    units -
    - diff --git a/doc/html/lattice.html b/doc/html/lattice.html index 636cba7437..c86217a804 100644 --- a/doc/html/lattice.html +++ b/doc/html/lattice.html @@ -214,7 +214,7 @@ be used by other commands as distance units. No additional keyword/value pairs can be specified for the none style. By default, a “lattice none 1.0” is defined, which means the lattice spacing is the same as one distance unit, as defined by the -units command.

    +units command.

    Lattices of style sc, fcc, bcc, and diamond are 3d lattices that define a cubic unit cell with edge length = 1.0. This means a1 = 1 0 0, a2 = 0 1 0, and a3 = 0 0 1. Style hcp has a1 = 1 0 0, a2 = 0 @@ -252,7 +252,7 @@ simulation box.

    scaled when mapping it into the simulation box. I.e. it determines a multiplicative factor to apply to the unit cell, to convert it to a lattice of the desired size and distance units in the simulation box. -The meaning of the scale argument depends on the units +The meaning of the scale argument depends on the units being used in your simulation.

    For all unit styles except lj, the scale argument is specified in the distance units defined by the unit style. For example, in real @@ -303,7 +303,7 @@ E.g. the regi

    Note

    Though they are called lattice spacings, all the commands that have a “units lattice” option, simply use the 3 values as scale -factors on the distance units defined by the units +factors on the distance units defined by the units command. Thus if you do not like the lattice spacings computed by LAMMPS (e.g. for a non-orthogonal or rotated unit cell), you can define the 3 values to be whatever you wish, via the spacing option.

    diff --git a/doc/html/mass.html b/doc/html/mass.html index b52482445a..4a114e414e 100644 --- a/doc/html/mass.html +++ b/doc/html/mass.html @@ -148,7 +148,7 @@

    Description

    Set the mass for all atoms of one or more atom types. Per-type mass values can also be set in the read_data data file -using the “Masses” keyword. See the units command for +using the “Masses” keyword. See the units command for what mass units to use.

    The I index can be specified in one of two ways. An explicit numeric value can be used, as in the 1st example above. Or a wild-card diff --git a/doc/html/min_modify.html b/doc/html/min_modify.html index 5434586014..b611c15acb 100644 --- a/doc/html/min_modify.html +++ b/doc/html/min_modify.html @@ -161,7 +161,7 @@ a particular search direction. The dmax parameter is how far any atom can move in a single line search in any dimension (x, y, or z). For the quickmin and fire minimization styles, the dmax setting is how far any atom can move in a single iteration (timestep). Thus a -value of 0.1 in real units means no atom will move +value of 0.1 in real units means no atom will move further than 0.1 Angstroms in a single outer iteration. This prevents highly overlapped atoms from being moved long distances (e.g. through another atom) due to large forces.

    diff --git a/doc/html/molecule.html b/doc/html/molecule.html index 5c395f38e7..ad70071851 100644 --- a/doc/html/molecule.html +++ b/doc/html/molecule.html @@ -359,7 +359,7 @@ support per-atom mass, as opposed to per-type mass. See the mass command for details. If this section is not included, the default mass for each atom is derived from its volume (see Diameters section) and a default density of 1.0, in -units of mass/volume.

    +units of mass/volume.

    Bonds section:

      diff --git a/doc/html/neighbor.html b/doc/html/neighbor.html index d1c2630e8b..bd83c40781 100644 --- a/doc/html/neighbor.html +++ b/doc/html/neighbor.html @@ -191,7 +191,7 @@ are printed to the screen and log file. See
      diff --git a/doc/html/package.html b/doc/html/package.html index 5f676a479c..c736f2a56e 100644 --- a/doc/html/package.html +++ b/doc/html/package.html @@ -366,7 +366,7 @@ cutoff, e.g. to allow for a smaller fraction of KSpace work with a long-range Coulombic solver because the GPU is faster at performing pairwise interactions, then it may be optimal to make the binsize smaller than the default. For example, with a -cutoff of 20*sigma in LJ units and a neighbor skin +cutoff of 20*sigma in LJ units and a neighbor skin distance of sigma, a binsize = 5.25*sigma can be more efficient than the default.

      The split keyword can be used for load balancing force calculations diff --git a/doc/html/pair_airebo.html b/doc/html/pair_airebo.html index 75cc429e45..0055388538 100644 --- a/doc/html/pair_airebo.html +++ b/doc/html/pair_airebo.html @@ -299,7 +299,7 @@ for more info.

      These pair potentials require the newton setting to be “on” for pair interactions.

      The CH.airebo and CH.airebo-m potential files provided with LAMMPS -(see the potentials directory) are parameterized for metal units. +(see the potentials directory) are parameterized for metal units. You can use the AIREBO, AIREBO-M or REBO potential with any LAMMPS units, but you would need to create your own AIREBO or AIREBO-M potential file with coefficients listed in the appropriate units, if your simulation diff --git a/doc/html/pair_bop.html b/doc/html/pair_bop.html index 1b07d82d76..e52f3f13e0 100644 --- a/doc/html/pair_bop.html +++ b/doc/html/pair_bop.html @@ -470,7 +470,7 @@ info.

      These pair potentials require the newtion setting to be “on” for pair interactions.

      The CdTe.bop and GaAs.bop potential files provided with LAMMPS (see the -potentials directory) are parameterized for metal units. +potentials directory) are parameterized for metal units. You can use the BOP potential with any LAMMPS units, but you would need to create your own BOP potential file with coefficients listed in the appropriate units if your simulation does not use “metal” units.

      diff --git a/doc/html/pair_comb.html b/doc/html/pair_comb.html index 2c1cd6006e..e4e5b1371d 100644 --- a/doc/html/pair_comb.html +++ b/doc/html/pair_comb.html @@ -266,7 +266,7 @@ the

      The COMB potentials in the ffield.comb and ffield.comb3 files provided with LAMMPS (see the potentials directory) are parameterized for metal -units. You can use the COMB potential with any LAMMPS +units. You can use the COMB potential with any LAMMPS units, but you would need to create your own COMB potential file with coefficients listed in the appropriate units if your simulation doesn’t use “metal” units.

      diff --git a/doc/html/pair_dipole.html b/doc/html/pair_dipole.html index 02978c0f02..823c52dbdd 100644 --- a/doc/html/pair_dipole.html +++ b/doc/html/pair_dipole.html @@ -343,7 +343,7 @@ to be specified in an input script that reads a restart file.

      only enabled if LAMMPS was built with that package. See the Making LAMMPS section for more info.

      The lj/sf/dipole/sf style is part of the USER-MISC package. It is only enabled if LAMMPS was built with that package. See the Making LAMMPS section for more info.

      -

      Using dipole pair styles with electron units is not +

      Using dipole pair styles with electron units is not currently supported.

    On line 2, all values but the mass are ignored by LAMMPS. The mass is -in mass units, e.g. mass number or grams/mole for metal +in mass units, e.g. mass number or grams/mole for metal units. The cubic lattice constant is in Angstroms. On line 3, Nrho and Nr are the number of tabulated values in the subsequent arrays, drho and dr are the spacing in density and distance space for the @@ -395,7 +395,7 @@ element, each with the following format:

  • embedding function F(rho) (Nrho values)
  • density function rho(r) (Nr values)
    • -

    As with the funcfl files, only the mass (in mass units, +

    As with the funcfl files, only the mass (in mass units, e.g. mass number or grams/mole for metal units) is used by LAMMPS from the 1st line. The cubic lattice constant is in Angstroms. The F and rho arrays are unique to a single element and have the same format and diff --git a/doc/html/pair_edip.html b/doc/html/pair_edip.html index 2fb3eff597..2f75c1f868 100644 --- a/doc/html/pair_edip.html +++ b/doc/html/pair_edip.html @@ -248,7 +248,7 @@ section for more info on packages.

    This pair style requires the newton setting to be “on” for pair interactions.

    The EDIP potential files provided with LAMMPS (see the potentials directory) -are parameterized for metal units. +are parameterized for metal units. You can use the SW potential with any LAMMPS units, but you would need to create your own EDIP potential file with coefficients listed in the appropriate units if your simulation doesn’t use “metal” units.

    diff --git a/doc/html/pair_eff.html b/doc/html/pair_eff.html index 6bcd28cef2..862f9f6938 100644 --- a/doc/html/pair_eff.html +++ b/doc/html/pair_eff.html @@ -225,7 +225,7 @@ r_ij to the distances between electrons. For additional details see (Jaramillo-Botero).

    The overall electrostatics energy is given in Hartree units of energy by default and can be modified by an energy-conversion constant, -according to the units chosen (see electron_units). The +according to the units chosen (see electron_units). The cutoff Rc, given in Bohrs (by default), truncates the interaction distance. The recommended cutoff for this pair style should follow the minimum image criterion, i.e. half of the minimum unit cell diff --git a/doc/html/pair_eim.html b/doc/html/pair_eim.html index d5a7dc508d..930faaccc1 100644 --- a/doc/html/pair_eim.html +++ b/doc/html/pair_eim.html @@ -185,7 +185,7 @@ ASCII text file in a format described below. The “ffield.eim” file included in the “potentials” directory of the LAMMPS distribution currently includes nine elements Li, Na, K, Rb, Cs, F, Cl, Br, and I. A system with any combination of these elements can be modeled. This -file is parameterized in terms of LAMMPS metal units.

    +file is parameterized in terms of LAMMPS metal units.

    Note that unlike other potentials, cutoffs for EIM potentials are not set in the pair_style or pair_coeff command; they are specified in the EIM potential file itself. Likewise, the EIM potential file lists diff --git a/doc/html/pair_lcbop.html b/doc/html/pair_lcbop.html index 7e2e82ff4a..fdfff24b22 100644 --- a/doc/html/pair_lcbop.html +++ b/doc/html/pair_lcbop.html @@ -189,7 +189,7 @@ the This pair potential requires the newton setting to be “on” for pair interactions.

    The C.lcbop potential file provided with LAMMPS (see the potentials -directory) is parameterized for metal units. You can use +directory) is parameterized for metal units. You can use the LCBOP potential with any LAMMPS units, but you would need to create your own LCBOP potential file with coefficients listed in the appropriate units if your simulation doesn’t use “metal” units.

    diff --git a/doc/html/pair_meam.html b/doc/html/pair_meam.html index 5d858456da..aae1c8e429 100644 --- a/doc/html/pair_meam.html +++ b/doc/html/pair_meam.html @@ -172,7 +172,7 @@ that implement MEAM potentials, such as the serial DYNAMO code and Warp. Several MEAM potential files with parameters for different materials are included in the “potentials” directory of the LAMMPS distribution with a ”.meam” suffix. All of these are parameterized in -terms of LAMMPS metal units.

    +terms of LAMMPS metal units.

    Note that unlike for other potentials, cutoffs for MEAM potentials are not set in the pair_style or pair_coeff command; they are specified in the MEAM potential files themselves.

    diff --git a/doc/html/pair_meam_spline.html b/doc/html/pair_meam_spline.html index f7affcc5da..86e5bf52e1 100644 --- a/doc/html/pair_meam_spline.html +++ b/doc/html/pair_meam_spline.html @@ -157,7 +157,7 @@ in a parameter file which is specified by the pair_coeff command. Parameter files for different elements are included in the “potentials” directory of the LAMMPS distribution and have a ”.meam.spline” file suffix. All of these -files are parameterized in terms of LAMMPS metal units.

    +files are parameterized in terms of LAMMPS metal units.

    Note that unlike for other potentials, cutoffs for spline-based MEAM potentials are not set in the pair_style or pair_coeff command; they are specified in the potential files themselves.

    diff --git a/doc/html/pair_meam_sw_spline.html b/doc/html/pair_meam_sw_spline.html index 2608d4c901..f5a2dfbb65 100644 --- a/doc/html/pair_meam_sw_spline.html +++ b/doc/html/pair_meam_sw_spline.html @@ -161,7 +161,7 @@ in a parameter file which is specified by the pair_coeff command. Parameter files for different elements are included in the “potentials” directory of the LAMMPS distribution and have a ”.meam.sw.spline” file suffix. All of these -files are parameterized in terms of LAMMPS metal units.

    +files are parameterized in terms of LAMMPS metal units.

    Note that unlike for other potentials, cutoffs for spline-based MEAM+SW potentials are not set in the pair_style or pair_coeff command; they are specified in the potential files themselves.

    diff --git a/doc/html/pair_mgpt.html b/doc/html/pair_mgpt.html index 9c6274c8d8..0d8569695f 100644 --- a/doc/html/pair_mgpt.html +++ b/doc/html/pair_mgpt.html @@ -275,7 +275,7 @@ if LAMMPS is built with that package. See the mgpt     pair style converts Rydbergs to Hartrees to make the potential files -compatible with LAMMPS electron units.

    +compatible with LAMMPS electron units.

    The form of E_tot used in the mgpt pair style is only appropriate for elemental bulk solids and liquids. This includes solids with point and extended defects such as vacancies, interstitials, grain diff --git a/doc/html/pair_polymorphic.html b/doc/html/pair_polymorphic.html index 550805f4da..9daaf4ebf3 100644 --- a/doc/html/pair_polymorphic.html +++ b/doc/html/pair_polymorphic.html @@ -296,7 +296,7 @@ LAMMPS was built with that package (which it is by default). See the

    This pair potential requires the newtion setting to be “on” for pair interactions.

    The potential files provided with LAMMPS (see the potentials -directory) are parameterized for metal units. You can use +directory) are parameterized for metal units. You can use any LAMMPS units, but you would need to create your own potential files.

    diff --git a/doc/html/pair_quip.html b/doc/html/pair_quip.html index e2bae6d90b..809b7af472 100644 --- a/doc/html/pair_quip.html +++ b/doc/html/pair_quip.html @@ -188,7 +188,7 @@ script that reads a restart file.

    This pair style is part of the USER-QUIP package. It is only enabled if LAMMPS was built with that package. See the Making LAMMPS section for more info.

    QUIP potentials are parametrized in electron-volts and Angstroms and -therefore should be used with LAMMPS metal units.

    +therefore should be used with LAMMPS metal units.