Loading doc/src/compute_smd_triangle_mesh_vertices.txt→doc/src/compute_smd_triangle_vertices.txt +3 −3 Original line number Diff line number Diff line Loading @@ -6,14 +6,14 @@ :line compute smd/triangle/mesh/vertices :h3 compute smd/triangle/vertices command :h3 [Syntax:] compute ID group-ID smd/triangle/mesh/vertices :pre compute ID group-ID smd/triangle/vertices :pre ID, group-ID are documented in "compute"_compute.html command smd/triangle/mesh/vertices = style name of this compute command :ul smd/triangle/vertices = style name of this compute command :ul [Examples:] Loading doc/src/compute_spin.txt +6 −7 Original line number Diff line number Diff line Loading @@ -10,14 +10,14 @@ compute spin command :h3 [Syntax:] compute ID group-ID compute/spin :pre compute ID group-ID spin :pre ID, group-ID are documented in "compute"_compute.html command compute/spin = style name of this compute command :ul spin = style name of this compute command :ul [Examples:] compute out_mag all compute/spin :pre compute out_mag all spin :pre [Description:] Loading @@ -26,7 +26,8 @@ of atoms having spins. This compute calculates 6 magnetic quantities. The three first quantities are the x,y and z coordinates of the total magnetization. The three first quantities are the x,y and z coordinates of the total magnetization. The fourth quantity is the norm of the total magnetization. Loading @@ -39,7 +40,7 @@ The simplest way to output the results of the compute spin calculation is to define some of the quantities as variables, and to use the thermo and thermo_style commands, for example: compute out_mag all compute/spin :pre compute out_mag all spin :pre variable mag_z equal c_out_mag\[3\] variable mag_norm equal c_out_mag\[4\] Loading @@ -53,7 +54,6 @@ the total magnetization, and the magnetic temperature. Three variables are assigned to those quantities. The thermo and thermo_style commands print them every 10 timesteps. [Output info:] The array values are "intensive". The array values will be in Loading @@ -68,7 +68,6 @@ has to be "spin" for this compute to be valid. [Related commands:] none [Default:] none :line Loading doc/src/fix_nve_awpmd.txt 0 → 100644 +56 −0 Original line number Diff line number Diff line "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c :link(lws,http://lammps.sandia.gov) :link(ld,Manual.html) :link(lc,Commands_all.html) :line fix nve/awpmd command :h3 [Syntax:] fix ID group-ID nve/awpmd :pre ID, group-ID are documented in "fix"_fix.html command nve/awpmd = style name of this fix command :ul [Examples:] fix 1 all nve/awpmd :pre [Description:] Perform constant NVE integration to update position and velocity for nuclei and electrons in the group for the "Antisymmetrized Wave Packet Molecular Dynamics"_pair_awpmd.html model. V is volume; E is energy. This creates a system trajectory consistent with the microcanonical ensemble. The operation of this fix is exactly like that described by the "fix nve"_fix_nve.html command, except that the width and width-velocity of the electron wavefunctions are also updated. :line [Restart, fix_modify, output, run start/stop, minimize info:] No information about this fix is written to "binary restart files"_restart.html. None of the "fix_modify"_fix_modify.html options are relevant to this fix. No global or per-atom quantities are stored by this fix for access by various "output commands"_Howto_output.html. No parameter of this fix can be used with the {start/stop} keywords of the "run"_run.html command. This fix is not invoked during "energy minimization"_minimize.html. [Restrictions:] This fix is part of the USER-AWPMD package. It is only enabled if LAMMPS was built with that package. See the "Build package"_Build_package.html doc page for more info. [Related commands:] "fix nve"_fix_nve.html [Default:] none doc/src/fix_poems.txt +1 −1 Original line number Diff line number Diff line Loading @@ -6,7 +6,7 @@ :line fix poems :h3 fix poems command :h3 Syntax: Loading doc/src/pair_body_nparticle.txt +1 −1 Original line number Diff line number Diff line Loading @@ -6,7 +6,7 @@ :line pair_style body command :h3 pair_style body/nparticle command :h3 [Syntax:] Loading Loading
doc/src/compute_smd_triangle_mesh_vertices.txt→doc/src/compute_smd_triangle_vertices.txt +3 −3 Original line number Diff line number Diff line Loading @@ -6,14 +6,14 @@ :line compute smd/triangle/mesh/vertices :h3 compute smd/triangle/vertices command :h3 [Syntax:] compute ID group-ID smd/triangle/mesh/vertices :pre compute ID group-ID smd/triangle/vertices :pre ID, group-ID are documented in "compute"_compute.html command smd/triangle/mesh/vertices = style name of this compute command :ul smd/triangle/vertices = style name of this compute command :ul [Examples:] Loading
doc/src/compute_spin.txt +6 −7 Original line number Diff line number Diff line Loading @@ -10,14 +10,14 @@ compute spin command :h3 [Syntax:] compute ID group-ID compute/spin :pre compute ID group-ID spin :pre ID, group-ID are documented in "compute"_compute.html command compute/spin = style name of this compute command :ul spin = style name of this compute command :ul [Examples:] compute out_mag all compute/spin :pre compute out_mag all spin :pre [Description:] Loading @@ -26,7 +26,8 @@ of atoms having spins. This compute calculates 6 magnetic quantities. The three first quantities are the x,y and z coordinates of the total magnetization. The three first quantities are the x,y and z coordinates of the total magnetization. The fourth quantity is the norm of the total magnetization. Loading @@ -39,7 +40,7 @@ The simplest way to output the results of the compute spin calculation is to define some of the quantities as variables, and to use the thermo and thermo_style commands, for example: compute out_mag all compute/spin :pre compute out_mag all spin :pre variable mag_z equal c_out_mag\[3\] variable mag_norm equal c_out_mag\[4\] Loading @@ -53,7 +54,6 @@ the total magnetization, and the magnetic temperature. Three variables are assigned to those quantities. The thermo and thermo_style commands print them every 10 timesteps. [Output info:] The array values are "intensive". The array values will be in Loading @@ -68,7 +68,6 @@ has to be "spin" for this compute to be valid. [Related commands:] none [Default:] none :line Loading
doc/src/fix_nve_awpmd.txt 0 → 100644 +56 −0 Original line number Diff line number Diff line "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c :link(lws,http://lammps.sandia.gov) :link(ld,Manual.html) :link(lc,Commands_all.html) :line fix nve/awpmd command :h3 [Syntax:] fix ID group-ID nve/awpmd :pre ID, group-ID are documented in "fix"_fix.html command nve/awpmd = style name of this fix command :ul [Examples:] fix 1 all nve/awpmd :pre [Description:] Perform constant NVE integration to update position and velocity for nuclei and electrons in the group for the "Antisymmetrized Wave Packet Molecular Dynamics"_pair_awpmd.html model. V is volume; E is energy. This creates a system trajectory consistent with the microcanonical ensemble. The operation of this fix is exactly like that described by the "fix nve"_fix_nve.html command, except that the width and width-velocity of the electron wavefunctions are also updated. :line [Restart, fix_modify, output, run start/stop, minimize info:] No information about this fix is written to "binary restart files"_restart.html. None of the "fix_modify"_fix_modify.html options are relevant to this fix. No global or per-atom quantities are stored by this fix for access by various "output commands"_Howto_output.html. No parameter of this fix can be used with the {start/stop} keywords of the "run"_run.html command. This fix is not invoked during "energy minimization"_minimize.html. [Restrictions:] This fix is part of the USER-AWPMD package. It is only enabled if LAMMPS was built with that package. See the "Build package"_Build_package.html doc page for more info. [Related commands:] "fix nve"_fix_nve.html [Default:] none
doc/src/fix_poems.txt +1 −1 Original line number Diff line number Diff line Loading @@ -6,7 +6,7 @@ :line fix poems :h3 fix poems command :h3 Syntax: Loading
doc/src/pair_body_nparticle.txt +1 −1 Original line number Diff line number Diff line Loading @@ -6,7 +6,7 @@ :line pair_style body command :h3 pair_style body/nparticle command :h3 [Syntax:] Loading
