IMPORTANT NOTE: Any settings changed by fix adapt are not reset to +their original values at the end of a simulation. They remain changed +to the final values they were set to at the end of the run. +
The pair keyword enables various parameters of potentials defined by the pair_style command to be changed, if the pair style supports it. The pstyle argument is the name of the pair @@ -73,7 +77,11 @@ viscosity setting "mu" for pair_style lubricate< Other parameters apply to pairs of atom types within the pair style, e.g. the prefactor "a" for pair_style soft. If a type pair parameter is specified, the I and J settings should be -specified to indicate which pair(s) to apply it to. +specified to indicate which pair(s) to apply it to. Note that in all +cases, the pair_style and +pair_coeff commands must be used in the usual manner +to specify these parameters; the fix adapt command simply overrides +the parameters.
Similar to the pair_coeff command, I and J can be specified in one of two ways. Explicit numeric values can be used for diff --git a/doc/fix_adapt.txt b/doc/fix_adapt.txt index 5a26096271..0bc73a30b9 100644 --- a/doc/fix_adapt.txt +++ b/doc/fix_adapt.txt @@ -43,6 +43,10 @@ command will change the simulation box size/shape and the "fix move" command will change atom positions and velocities in prescribed manners. +IMPORTANT NOTE: Any settings changed by fix adapt are not reset to +their original values at the end of a simulation. They remain changed +to the final values they were set to at the end of the run. + The {pair} keyword enables various parameters of potentials defined by the "pair_style"_pair_style.html command to be changed, if the pair style supports it. The {pstyle} argument is the name of the pair @@ -61,7 +65,11 @@ viscosity setting "mu" for "pair_style lubricate"_pair_lubricate.html. Other parameters apply to pairs of atom types within the pair style, e.g. the prefactor "a" for "pair_style soft"_pair_soft.html. If a type pair parameter is specified, the {I} and {J} settings should be -specified to indicate which pair(s) to apply it to. +specified to indicate which pair(s) to apply it to. Note that in all +cases, the "pair_style"_pair_style.html and +"pair_coeff"_pair_coeff.html commands must be used in the usual manner +to specify these parameters; the fix adapt command simply overrides +the parameters. Similar to the "pair_coeff command"_pair_coeff.html, I and J can be specified in one of two ways. Explicit numeric values can be used for diff --git a/doc/pair_lubricate.html b/doc/pair_lubricate.html index fbd8aa7fee..05ec052dc9 100644 --- a/doc/pair_lubricate.html +++ b/doc/pair_lubricate.html @@ -31,6 +31,11 @@ pair_coeff 1 1 1.8 2.0 pair_coeff * * +
pair_style lubricate 1.0 1 1 1 0 2.3 2.4 1.3 5878598 +pair_coeff * * +variable vmu equal 1.0+elapsed/10000 +fix 1 all adapt 1 pair lubricate mu * * vmu +
Description:
Style lubricate computes pairwise interactions between mono-disperse @@ -44,8 +49,9 @@ viscosity mu. Note that this is dynamic viscosity which has units of mass/distance/time, not kinematic viscosity.
The viscosity mu can be varied in a time-dependent manner over the -course of a simluation. See the fix adapt command -for details. +course of a simluation, in which case in which case the pair_style +setting for mu will be overridden. See the fix adapt +command for details.
Rc is the outer cutoff specified in the pair_style command, the translational velocities of the 2 particles are v1 and v2, the angular diff --git a/doc/pair_lubricate.txt b/doc/pair_lubricate.txt index b793a7f546..0154a1fc3e 100644 --- a/doc/pair_lubricate.txt +++ b/doc/pair_lubricate.txt @@ -28,6 +28,11 @@ pair_style lubricate 1.5 1 1 1 0 2.3 2.4 1.3 5878598 pair_coeff 1 1 1.8 2.0 pair_coeff * * :pre +pair_style lubricate 1.0 1 1 1 0 2.3 2.4 1.3 5878598 +pair_coeff * * +variable vmu equal 1.0+elapsed/10000 +fix 1 all adapt 1 pair lubricate mu * * vmu :pre + [Description:] Style {lubricate} computes pairwise interactions between mono-disperse @@ -41,8 +46,9 @@ viscosity mu. Note that this is dynamic viscosity which has units of mass/distance/time, not kinematic viscosity. The viscosity mu can be varied in a time-dependent manner over the -course of a simluation. See the "fix adapt"_fix_adapt.html command -for details. +course of a simluation, in which case in which case the pair_style +setting for mu will be overridden. See the "fix adapt"_fix_adapt.html +command for details. Rc is the outer cutoff specified in the pair_style command, the translational velocities of the 2 particles are v1 and v2, the angular diff --git a/doc/pair_soft.html b/doc/pair_soft.html index d2aab51c72..2e89737e57 100644 --- a/doc/pair_soft.html +++ b/doc/pair_soft.html @@ -49,10 +49,12 @@ commands, or by mixing as described below:
The last coefficient is optional. If not specified, the global soft cutoff is used.
-The fix adapt command can be used to vary A over the -course of a simulation. For example these commands will vary the -prefactor A for all pairwise interactions from 0.0 at the beginning to -30.0 at the end of a 10,000 step run: +
The fix adapt command can be used to vary A for one +or more pair types over the course of a simulation, in which case the +pair_coeff setting for A must still be specified, but will be +overridden. For example these commands will vary the prefactor A for +all pairwise interactions from 0.0 at the beginning to 30.0 at the end +of a 10,000 step run:
variable prefactor equal 30.0*elapsed/10000 fix 1 all adapt 1 pair soft a * * prefactor diff --git a/doc/pair_soft.txt b/doc/pair_soft.txt index 86425b648f..fc3e423547 100644 --- a/doc/pair_soft.txt +++ b/doc/pair_soft.txt @@ -46,10 +46,12 @@ cutoff (distance units) :ul The last coefficient is optional. If not specified, the global soft cutoff is used. -The "fix adapt"_fix_adapt.html command can be used to vary A over the -course of a simulation. For example these commands will vary the -prefactor A for all pairwise interactions from 0.0 at the beginning to -30.0 at the end of a 10,000 step run: +The "fix adapt"_fix_adapt.html command can be used to vary A for one +or more pair types over the course of a simulation, in which case the +pair_coeff setting for A must still be specified, but will be +overridden. For example these commands will vary the prefactor A for +all pairwise interactions from 0.0 at the beginning to 30.0 at the end +of a 10,000 step run: variable prefactor equal 30.0*elapsed/10000 fix 1 all adapt 1 pair soft a * * prefactor :pre