From 12cba76c744a8b8c13fb858bd4249237eb1670bf Mon Sep 17 00:00:00 2001 From: sjplimp Date: Tue, 18 Mar 2008 00:23:39 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1611 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/Section_commands.html | 17 +++++------ doc/Section_commands.txt | 9 +++--- doc/compute.html | 6 ++-- doc/compute.txt | 6 ++-- doc/compute_rotate_dipole.html | 45 ---------------------------- doc/compute_rotate_dipole.txt | 40 ------------------------- doc/compute_rotate_gran.html | 45 ---------------------------- doc/compute_rotate_gran.txt | 40 ------------------------- doc/compute_temp_asphere.html | 54 ++++++++++++++++++++++++++++----- doc/compute_temp_asphere.txt | 54 ++++++++++++++++++++++++++++----- doc/fix.html | 3 +- doc/fix.txt | 3 +- doc/fix_nve_dipole.html | 54 --------------------------------- doc/fix_nve_dipole.txt | 49 ------------------------------ doc/fix_nve_gran.html | 55 ---------------------------------- doc/fix_nve_gran.txt | 50 ------------------------------- 16 files changed, 114 insertions(+), 416 deletions(-) delete mode 100644 doc/compute_rotate_dipole.html delete mode 100644 doc/compute_rotate_dipole.txt delete mode 100644 doc/compute_rotate_gran.html delete mode 100644 doc/compute_rotate_gran.txt delete mode 100644 doc/fix_nve_dipole.html delete mode 100755 doc/fix_nve_dipole.txt delete mode 100644 doc/fix_nve_gran.html delete mode 100644 doc/fix_nve_gran.txt diff --git a/doc/Section_commands.html b/doc/Section_commands.html index 33432e18d8..a8eb7dd639 100644 --- a/doc/Section_commands.html +++ b/doc/Section_commands.html @@ -320,11 +320,10 @@ of each style or click on the style itself for a full description: addforceaveforceave/atomave/spatialave/timecomcoord/originaldeform depositdragdt/resetefieldenforce2dfreezegravitygyration heatindentlangevinlineforcemsdmomentumnphnpt -npt/aspherenvenve/aspherenve/dipolenve/grannve/limitnve/noforcenvt -nvt/aspherenvt/sllodorient/fccplaneforcepoemspourprintrdf -recenterrigidsetforceshakespringspring/rgspring/selftemp/berendsen -temp/rescaletmdviscosityviscouswall/granwall/lj126wall/lj93wall/reflect -wiggle +npt/aspherenvenve/aspherenve/limitnve/noforcenve/spherenvtnvt/asphere +nvt/sllodorient/fccplaneforcepoemspourprintrdfrecenter +rigidsetforceshakespringspring/rgspring/selftemp/berendsentemp/rescale +tmdviscosityviscouswall/granwall/lj126wall/lj93wall/reflectwiggle
@@ -334,10 +333,10 @@ descriptions of each style or click on the style itself for a full description:

- - - - + + +
centro/atomcoord/atomdisplace/atomgroup/groupke/atompe
pe/atompressurereducerotate/dipolerotate/granstress/atom
temptemp/aspheretemp/comtemp/deformtemp/dipoletemp/partial
temp/ramptemp/region +
centro/atomcoord/atomdisplace/atomerotate/spheregroup/groupke/atom
pepe/atompressurereducestress/atomtemp
temp/aspheretemp/comtemp/deformtemp/dipoletemp/partialtemp/ramp
temp/regiontemp/sphere

These are compute styles contributed by users, which can be used if diff --git a/doc/Section_commands.txt b/doc/Section_commands.txt index 329188a2c4..22a80af3aa 100644 --- a/doc/Section_commands.txt +++ b/doc/Section_commands.txt @@ -402,10 +402,9 @@ of each style or click on the style itself for a full description: "npt/asphere"_fix_npt_asphere.html, "nve"_fix_nve.html, "nve/asphere"_fix_nve_asphere.html, -"nve/dipole"_fix_nve_dipole.html, -"nve/gran"_fix_nve_gran.html, "nve/limit"_fix_nve_limit.html, "nve/noforce"_fix_nve_noforce.html, +"nve/sphere"_fix_nve_sphere.html, "nvt"_fix_nvt.html, "nvt/asphere"_fix_nvt_asphere.html, "nvt/sllod"_fix_nvt_sllod.html, @@ -442,14 +441,13 @@ description: "centro/atom"_compute_centro_atom.html, "coord/atom"_compute_coord_atom.html, "displace/atom"_compute_displace_atom.html, +"erotate/sphere"_compute_erotate_sphere.html, "group/group"_compute_group_group.html, "ke/atom"_compute_ke_atom.html, "pe"_compute_pe.html, "pe/atom"_compute_pe_atom.html, "pressure"_compute_pressure.html, "reduce"_compute_reduce.html, -"rotate/dipole"_compute_rotate_dipole.html, -"rotate/gran"_compute_rotate_gran.html, "stress/atom"_compute_stress_atom.html, "temp"_compute_temp.html, "temp/asphere"_compute_temp_asphere.html, @@ -458,7 +456,8 @@ description: "temp/dipole"_compute_temp_dipole.html, "temp/partial"_compute_temp_partial.html, "temp/ramp"_compute_temp_ramp.html, -"temp/region"_compute_temp_region.html :tb(c=6,ea=c) +"temp/region"_compute_temp_region.html, +"temp/sphere"_compute_temp_sphere.html :tb(c=6,ea=c) These are compute styles contributed by users, which can be used if "LAMMPS is built with the appropriate package"_Section_start.html#2_3. diff --git a/doc/compute.html b/doc/compute.html index 3de6d3ad13..5679fffb21 100644 --- a/doc/compute.html +++ b/doc/compute.html @@ -112,14 +112,13 @@ available in LAMMPS:

There are also additional compute styles submitted by users which are included in the LAMMPS distribution. The list of these with links to diff --git a/doc/compute.txt b/doc/compute.txt index 5c9c82b9cc..aee0dbef78 100644 --- a/doc/compute.txt +++ b/doc/compute.txt @@ -109,14 +109,13 @@ available in LAMMPS: "centro/atom"_compute_centro_atom.html - centro-symmetry parameter for each atom "coord/atom"_compute_coord_atom.html - coordination number for each atom "displace/atom"_compute_displace_atom.html - displacement of each atom +"erotate/sphere"_compute_erotate_sphere.html - rotational energy of spherical particles "group/group"_compute_group_group.html - energy/force between two groups of atoms "ke/atom"_compute_ke_atom.html - kinetic energy for each atom "pe"_compute_pe.html - potential energy "pe/atom"_compute_pe_atom.html - potential energy for each atom "pressure"_compute_pressure.html - total pressure and pressure tensor "reduce"_compute_reduce.html - combine per-atom quantities into a single global value -"rotate/dipole"_compute_rotate_dipole.html - rotational energy of dipolar atoms -"rotate/gran"_compute_rotate_gran.html - rotational energy of granular atoms "stress/atom"_compute_stress_atom.html - stress tensor for each atom "temp"_compute_temp.html - temperature of group of atoms "temp/asphere"_compute_temp_asphere.html - temperature of aspherical particles @@ -125,7 +124,8 @@ available in LAMMPS: "temp/dipole"_compute_temp_dipole.html - temperature of point dipolar particles "temp/partial"_compute_temp_partial.html - temperature excluding one or more dimensions of velocity "temp/ramp"_compute_temp_ramp.html - temperature excluding ramped velocity component -"temp/region"_compute_temp_region.html - temperature of a region of atoms :ul +"temp/region"_compute_temp_region.html - temperature of a region of atoms +"temp/sphere"_compute_temp_sphere.html - temperature of spherical particles :ul There are also additional compute styles submitted by users which are included in the LAMMPS distribution. The list of these with links to diff --git a/doc/compute_rotate_dipole.html b/doc/compute_rotate_dipole.html deleted file mode 100644 index b26349bfc0..0000000000 --- a/doc/compute_rotate_dipole.html +++ /dev/null @@ -1,45 +0,0 @@ - -

LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands -
- - - - - - -
- -

compute rotate/dipole command -

-

Syntax: -

-
compute ID group-ID rotate/dipole 
-
- -

Examples: -

-
compute 1 all rotate/dipole 
-
-

Description: -

-

Define a computation that calculates the total rotational energy of a -group of atoms with point dipole moments. -

-

The rotational energy is calculated as the sum of 1/2 I w^2 over all -the atoms in the group, where I is the moment of inertia of a -disk/spherical (2d/3d) particle, and w is its angular velocity. -

-

Output info: -

-

The scalar value calculated by this compute is "extensive", meaning it -it scales with the number of atoms in the simulation. -

-

Restrictions: none -

-

Related commands: none -

-

Default: none -

- diff --git a/doc/compute_rotate_dipole.txt b/doc/compute_rotate_dipole.txt deleted file mode 100644 index 3f07cec8c3..0000000000 --- a/doc/compute_rotate_dipole.txt +++ /dev/null @@ -1,40 +0,0 @@ -"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Section_commands.html#comm) - -:line - -compute rotate/dipole command :h3 - -[Syntax:] - -compute ID group-ID rotate/dipole :pre - -ID, group-ID are documented in "compute"_compute.html command -rotate/dipole = style name of this compute command :ul - -[Examples:] - -compute 1 all rotate/dipole :pre - -[Description:] - -Define a computation that calculates the total rotational energy of a -group of atoms with point dipole moments. - -The rotational energy is calculated as the sum of 1/2 I w^2 over all -the atoms in the group, where I is the moment of inertia of a -disk/spherical (2d/3d) particle, and w is its angular velocity. - -[Output info:] - -The scalar value calculated by this compute is "extensive", meaning it -it scales with the number of atoms in the simulation. - -[Restrictions:] none - -[Related commands:] none - -[Default:] none diff --git a/doc/compute_rotate_gran.html b/doc/compute_rotate_gran.html deleted file mode 100644 index 6cf36c523c..0000000000 --- a/doc/compute_rotate_gran.html +++ /dev/null @@ -1,45 +0,0 @@ - -
LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands -
- - - - - - -
- -

compute rotate/gran command -

-

Syntax: -

-
compute ID group-ID rotate/gran 
-
- -

Examples: -

-
compute 1 all rotate/gran 
-
-

Description: -

-

Define a computation that calculates the total rotational energy of a -group of granular atoms. -

-

The rotational energy is calculated as the sum of 1/2 I w^2 over all -the atoms in the group, where I is the moment of inertia of a -disk/spherical (2d/3d) particle, and w is its angular velocity. -

-

Output info: -

-

The scalar value calculated by this compute is "extensive", meaning it -it scales with the number of atoms in the simulation. -

-

Restrictions: none -

-

Related commands: none -

-

Default: none -

- diff --git a/doc/compute_rotate_gran.txt b/doc/compute_rotate_gran.txt deleted file mode 100644 index ddb7e7408b..0000000000 --- a/doc/compute_rotate_gran.txt +++ /dev/null @@ -1,40 +0,0 @@ -"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Section_commands.html#comm) - -:line - -compute rotate/gran command :h3 - -[Syntax:] - -compute ID group-ID rotate/gran :pre - -ID, group-ID are documented in "compute"_compute.html command -rotate/gran = style name of this compute command :ul - -[Examples:] - -compute 1 all rotate/gran :pre - -[Description:] - -Define a computation that calculates the total rotational energy of a -group of granular atoms. - -The rotational energy is calculated as the sum of 1/2 I w^2 over all -the atoms in the group, where I is the moment of inertia of a -disk/spherical (2d/3d) particle, and w is its angular velocity. - -[Output info:] - -The scalar value calculated by this compute is "extensive", meaning it -it scales with the number of atoms in the simulation. - -[Restrictions:] none - -[Related commands:] none - -[Default:] none diff --git a/doc/compute_temp_asphere.html b/doc/compute_temp_asphere.html index 53d1a79004..9de3d2126e 100644 --- a/doc/compute_temp_asphere.html +++ b/doc/compute_temp_asphere.html @@ -26,12 +26,49 @@ compute myTemp mobile temp/asphere

Description:

Define a computation that calculates the temperature of a group of -aspherical or ellipsoidal particles. The computation is similar to -compute_temp, however, additional degrees of -freedom (2 or 3) are incorporated for particles where the principal -moments of inertia are unequal. The associated kinetic energy thus -includes a rotational term KE_rotational = 1/2 I w^2, where I is the -moment of inertia and w is the angular velocity. +aspherical particles, including a contribution from both their +translational and rotational kinetic energy. This differs from the +usual "compute temp" command which assumes point particles with only +translational kinetic energy. +

+

For 3d aspherical particles, each has 3, 5, or 6 degrees of freedom (3 +translational, remainder rotational), depending on whether the +particle is spherical, uniaxial, or biaxial. This is determined by +the shape command. Uniaxial means two of its three shape +parameters are equal. Biaxial means they all 3 are different. +

+

For 2d aspherical particles ... +

+

The rotational kinetic energy is computed as 1/2 I w^2, where I is the +inertia tensor for the aspherical particle and w is its angular +velocity, which is computed from its angular momentum. +

+

IMPORTANT NOTE: These degrees of freedom assume that the interaction +potential between degenerate aspherical particles does not impart +rotational motion to the extra degrees of freedom. E.g. the GayBerne +pair potential does not impart torque to spherical +particles, so they do not rotate. +

+

IMPORTANT NOTE: For a 2-dimensional system, particles +are treated as ellipsoids, not ellipses. +

+

A 6-component kinetic energy tensor is also calculated by this +compute. The formula for the components of the tensor is the same as +the above formula, except that v^2 and w^2 are replaced by vx*vy and +wx*wy for the xy component, and the appropriate elements of the +inertia tensor are used. +

+

The number of atoms contributing to the temperature is assumed to be +constant for the duration of the run; use the dynamic option of the +compute_modify command if this is not the case. +

+

This compute subtracts out translational degrees-of-freedom due to +fixes that constrain molecular motion, such as fix +shake and fix rigid. This means the +temperature of groups of atoms that include these constraints will be +computed correctly. If needed, the subtracted degrees-of-freedom can +be altered using the extra option of the +compute_modify command.

Output info:

@@ -42,7 +79,10 @@ the simulation.

Restrictions:

-

Can only be used if LAMMPS was built with the "asphere" package. +

This compute requires that particles be represented as extended +ellipsoids and not point particles. This means they will have an +angular momentum and a shape which is determined by the +shape command.

Related commands:

diff --git a/doc/compute_temp_asphere.txt b/doc/compute_temp_asphere.txt index bb4b4569ad..896a242f7e 100755 --- a/doc/compute_temp_asphere.txt +++ b/doc/compute_temp_asphere.txt @@ -23,12 +23,49 @@ compute myTemp mobile temp/asphere :pre [Description:] Define a computation that calculates the temperature of a group of -aspherical or ellipsoidal particles. The computation is similar to -"compute_temp"_compute_temp.html, however, additional degrees of -freedom (2 or 3) are incorporated for particles where the principal -moments of inertia are unequal. The associated kinetic energy thus -includes a rotational term KE_rotational = 1/2 I w^2, where I is the -moment of inertia and w is the angular velocity. +aspherical particles, including a contribution from both their +translational and rotational kinetic energy. This differs from the +usual "compute temp" command which assumes point particles with only +translational kinetic energy. + +For 3d aspherical particles, each has 3, 5, or 6 degrees of freedom (3 +translational, remainder rotational), depending on whether the +particle is spherical, uniaxial, or biaxial. This is determined by +the "shape"_shape.html command. Uniaxial means two of its three shape +parameters are equal. Biaxial means they all 3 are different. + +For 2d aspherical particles ... + +The rotational kinetic energy is computed as 1/2 I w^2, where I is the +inertia tensor for the aspherical particle and w is its angular +velocity, which is computed from its angular momentum. + +IMPORTANT NOTE: These degrees of freedom assume that the interaction +potential between degenerate aspherical particles does not impart +rotational motion to the extra degrees of freedom. E.g. the "GayBerne +pair potential"_pair_gayberne.html does not impart torque to spherical +particles, so they do not rotate. + +IMPORTANT NOTE: For a "2-dimensional system"_dimension.html, particles +are treated as ellipsoids, not ellipses. + +A 6-component kinetic energy tensor is also calculated by this +compute. The formula for the components of the tensor is the same as +the above formula, except that v^2 and w^2 are replaced by vx*vy and +wx*wy for the xy component, and the appropriate elements of the +inertia tensor are used. + +The number of atoms contributing to the temperature is assumed to be +constant for the duration of the run; use the {dynamic} option of the +"compute_modify"_compute_modify.html command if this is not the case. + +This compute subtracts out translational degrees-of-freedom due to +fixes that constrain molecular motion, such as "fix +shake"_fix_shake.html and "fix rigid"_fix_rigid.html. This means the +temperature of groups of atoms that include these constraints will be +computed correctly. If needed, the subtracted degrees-of-freedom can +be altered using the {extra} option of the +"compute_modify"_compute_modify.html command. [Output info:] @@ -39,7 +76,10 @@ the simulation. [Restrictions:] -Can only be used if LAMMPS was built with the "asphere" package. +This compute requires that particles be represented as extended +ellipsoids and not point particles. This means they will have an +angular momentum and a shape which is determined by the +"shape"_shape.html command. [Related commands:] diff --git a/doc/fix.html b/doc/fix.html index 5a36ea22b3..9d30bb4b1e 100644 --- a/doc/fix.html +++ b/doc/fix.html @@ -130,10 +130,9 @@ list of fix styles available in LAMMPS:
  • npt/asphere - NPT for aspherical particles
  • nve - constant NVE time integration
  • nve/asphere - NVT for aspherical particles -
  • nve/dipole - NVE for point dipolar particles -
  • nve/gran - NVE for granular particles
  • nve/limit - NVE with limited step length
  • nve/noforce - NVE without forces (v only) +
  • nve/sphere - NVT for spherical particles
  • nvt - constant NVT time integration via Nose/Hoover
  • nvt/asphere - NVT for aspherical particles
  • nvt/sllod - NVT for NEMD with SLLOD equations diff --git a/doc/fix.txt b/doc/fix.txt index 3901785693..4f8e76d742 100644 --- a/doc/fix.txt +++ b/doc/fix.txt @@ -129,10 +129,9 @@ list of fix styles available in LAMMPS: "npt/asphere"_fix_npt_asphere.html - NPT for aspherical particles "nve"_fix_nve.html - constant NVE time integration "nve/asphere"_fix_nve_asphere.html - NVT for aspherical particles -"nve/dipole"_fix_nve_dipole.html - NVE for point dipolar particles -"nve/gran"_fix_nve_gran.html - NVE for granular particles "nve/limit"_fix_nve_limit.html - NVE with limited step length "nve/noforce"_fix_nve_noforce.html - NVE without forces (v only) +"nve/sphere"_fix_nve_asphere.html - NVT for spherical particles "nvt"_fix_nvt.html - constant NVT time integration via Nose/Hoover "nvt/asphere"_fix_nvt_asphere.html - NVT for aspherical particles "nvt/sllod"_fix_nvt_sllod.html - NVT for NEMD with SLLOD equations diff --git a/doc/fix_nve_dipole.html b/doc/fix_nve_dipole.html deleted file mode 100644 index 5697f585e7..0000000000 --- a/doc/fix_nve_dipole.html +++ /dev/null @@ -1,54 +0,0 @@ - -
    LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands -
    - - - - - - -
    - -

    fix nve/dipole command -

    -

    Syntax: -

    -
    fix ID group-ID nve/dipole 
-
    - -

    Examples: -

    -
    fix 1 all nve/dipole 
-
    -

    Description: -

    -

    Perform constant NVE updates of position, velocity, orientation, and -angular velocity for particles with point dipole moments in the group -each timestep. V is volume; E is energy. This creates a system -trajectory consistent with the microcanonical ensemble. -

    -

    Restart, fix_modify, output, run start/stop, minimize info: -

    -

    No information about this fix is written to binary restart -files. None of the fix_modify options -are relevant to this fix. No global scalar or vector or per-atom -quantities are stored by this fix for access by various output -commands. 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. -

    -

    Restrictions: -

    -

    This fix is part of the "dipole" package. It is only enabled if -LAMMPS was built with that package. See the Making -LAMMPS section for more info. -

    -

    Related commands: -

    -

    fix nve -

    -

    Default: none -

    - diff --git a/doc/fix_nve_dipole.txt b/doc/fix_nve_dipole.txt deleted file mode 100755 index ddfc3c4743..0000000000 --- a/doc/fix_nve_dipole.txt +++ /dev/null @@ -1,49 +0,0 @@ -"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Section_commands.html#comm) - -:line - -fix nve/dipole command :h3 - -[Syntax:] - -fix ID group-ID nve/dipole :pre - -ID, group-ID are documented in "fix"_fix.html command -nve/dipole = style name of this fix command :ul - -[Examples:] - -fix 1 all nve/dipole :pre - -[Description:] - -Perform constant NVE updates of position, velocity, orientation, and -angular velocity for particles with point dipole moments in the group -each timestep. V is volume; E is energy. This creates a system -trajectory consistent with the microcanonical ensemble. - -[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 scalar or vector or per-atom -quantities are stored by this fix for access by various "output -commands"_Section_howto.html#4_15. 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 "dipole" package. It is only enabled if -LAMMPS was built with that package. See the "Making -LAMMPS"_Section_start.html#2_3 section for more info. - -[Related commands:] - -"fix nve"_fix_nve.html - -[Default:] none diff --git a/doc/fix_nve_gran.html b/doc/fix_nve_gran.html deleted file mode 100644 index 21a5571651..0000000000 --- a/doc/fix_nve_gran.html +++ /dev/null @@ -1,55 +0,0 @@ - -
    LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands -
    - - - - - - -
    - -

    fix nve/gran command -

    -

    Syntax: -

    -
    fix ID group-ID nve/gran 
-
    - -

    Examples: -

    -
    fix 1 all nve/gran 
-
    -

    Description: -

    -

    Perform constant NVE updates each timestep on a group of atoms of atom -style granular. V is volume; E is energy. Granular atoms store -rotational information as well as position and velocity, so this -integrator updates translational and rotational degrees of freedom due -to forces and torques. -

    -

    Restart, fix_modify, output, run start/stop, minimize info: -

    -

    No information about this fix is written to binary restart -files. None of the fix_modify options -are relevant to this fix. No global scalar or vector or per-atom -quantities are stored by this fix for access by various output -commands. 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. -

    -

    Restrictions: none -

    -

    This fix is part of the "granular" package. It is only enabled if -LAMMPS was built with that package. See the Making -LAMMPS section for more info. -

    -

    Related commands: -

    -

    atom_style granular -

    -

    Default: none -

    - diff --git a/doc/fix_nve_gran.txt b/doc/fix_nve_gran.txt deleted file mode 100644 index 074e61db3f..0000000000 --- a/doc/fix_nve_gran.txt +++ /dev/null @@ -1,50 +0,0 @@ -"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Section_commands.html#comm) - -:line - -fix nve/gran command :h3 - -[Syntax:] - -fix ID group-ID nve/gran :pre - -ID, group-ID are documented in "fix"_fix.html command -nve/gran = style name of this fix command :ul - -[Examples:] - -fix 1 all nve/gran :pre - -[Description:] - -Perform constant NVE updates each timestep on a group of atoms of atom -style granular. V is volume; E is energy. Granular atoms store -rotational information as well as position and velocity, so this -integrator updates translational and rotational degrees of freedom due -to forces and torques. - -[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 scalar or vector or per-atom -quantities are stored by this fix for access by various "output -commands"_Section_howto.html#4_15. 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:] none - -This fix is part of the "granular" package. It is only enabled if -LAMMPS was built with that package. See the "Making -LAMMPS"_Section_start.html#2_3 section for more info. - -[Related commands:] - -"atom_style granular"_atom_style.html - -[Default:] none