Restrictions:
-When this command is used, no dumps can be defined, nor -can fix ave/spatial or fix -deform be defined. This is because these commands -test whether the simulation box is orthogonal or not when they are -first issued. +
At the point in the input script when this command is issued, no +dumps can be active, nor can a fix +ave/spatial or fix deform be +active. This is because these commands test whether the simulation +box is orthogonal when they are first issued. Note that these +commmands can appear in your script before a change_box command is +issued, so long as an undump or unfix +command is also used to turn them off.
Related commands: none
diff --git a/doc/change_box.txt b/doc/change_box.txt index 54c49dc45e..fd07707f19 100644 --- a/doc/change_box.txt +++ b/doc/change_box.txt @@ -43,11 +43,14 @@ orthogonal box. [Restrictions:] -When this command is used, no "dumps"_dump.html can be defined, nor -can "fix ave/spatial"_fix_ave_spatial.html or "fix -deform"_fix_deform.html be defined. This is because these commands -test whether the simulation box is orthogonal or not when they are -first issued. +At the point in the input script when this command is issued, no +"dumps"_dump.html can be active, nor can a "fix +ave/spatial"_fix_ave_spatial.html or "fix deform"_fix_deform.html be +active. This is because these commands test whether the simulation +box is orthogonal when they are first issued. Note that these +commmands can appear in your script before a change_box command is +issued, so long as an "undump"_undump.html or "unfix"_unfix.html +command is also used to turn them off. [Related commands:] none diff --git a/doc/compute_temp_deform.html b/doc/compute_temp_deform.html index 6d09b5e11e..8a4db7b8de 100644 --- a/doc/compute_temp_deform.html +++ b/doc/compute_temp_deform.html @@ -46,13 +46,13 @@ velocity which is used to compute the temperature.IMPORTANT NOTE: Fix deform has an option for remapping either atom coordinates or velocities to the changing -simulation box. To use this compute, the fix should NOT remap atom +simulation box. To use this compute, fix deform should NOT remap atom positions, but rather should let atoms respond to the changing box by adjusting their own velocities (or let fix deform remap the atom -velocities). If the fix does remap atom positions, their velocity is -not changed, and thus they do not have the streaming velocity assumed -by this compute. LAMMPS will warn you if this setting is not -consistent. +velocities). If fix deform does remap atom positions, their velocity +is not changed, and thus they do not have the streaming velocity +assumed by this compute. LAMMPS will warn you if the fix deform +setting is not consistent with this compute.
The temperature is calculated by the formula KE = dim/2 N k T, where KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2), diff --git a/doc/compute_temp_deform.txt b/doc/compute_temp_deform.txt index 0e192856b5..ce302bb602 100644 --- a/doc/compute_temp_deform.txt +++ b/doc/compute_temp_deform.txt @@ -43,13 +43,13 @@ velocity which is used to compute the temperature. IMPORTANT NOTE: "Fix deform"_fix_deform.html has an option for remapping either atom coordinates or velocities to the changing -simulation box. To use this compute, the fix should NOT remap atom +simulation box. To use this compute, fix deform should NOT remap atom positions, but rather should let atoms respond to the changing box by adjusting their own velocities (or let fix deform remap the atom -velocities). If the fix does remap atom positions, their velocity is -not changed, and thus they do not have the streaming velocity assumed -by this compute. LAMMPS will warn you if this setting is not -consistent. +velocities). If fix deform does remap atom positions, their velocity +is not changed, and thus they do not have the streaming velocity +assumed by this compute. LAMMPS will warn you if the fix deform +setting is not consistent with this compute. The temperature is calculated by the formula KE = dim/2 N k T, where KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2), diff --git a/doc/fix_deform.html b/doc/fix_deform.html index d436419176..53aaf2177e 100644 --- a/doc/fix_deform.html +++ b/doc/fix_deform.html @@ -50,9 +50,8 @@ V = change tilt factor at this velocity (distance/time units), effectively an engineering shear strain rate erate value = R - R = engineering shear strain rate (1/time units) - -
trate value = R
+ R = engineering shear strain rate (1/time units)
+ trate value = R
R = true shear strain rate (1/time units)
The units keyword determines the meaning of the distance units used to define various arguments. A box value selects standard distance diff --git a/doc/fix_deform.txt b/doc/fix_deform.txt index 772219918d..d7c43627f1 100644 --- a/doc/fix_deform.txt +++ b/doc/fix_deform.txt @@ -43,7 +43,7 @@ parameter = {x} or {y} or {z} or {xy} or {xz} or {yz} V = change tilt factor at this velocity (distance/time units), effectively an engineering shear strain rate {erate} value = R - R = engineering shear strain rate (1/time units) :pre + R = engineering shear strain rate (1/time units) {trate} value = R R = true shear strain rate (1/time units) :pre @@ -326,10 +326,9 @@ used. This is because "fix nvt/sllod"_fix_nvt_sllod.html adjusts the atom positions and velocities to provide a velocity profile that matches the changing box size/shape. Thus atom coordinates should NOT be remapped by fix deform, but velocities SHOULD be when atoms cross -periodic boundaries, since when atoms cross periodic boundaries since -that is consistent with maintaining the velocity profile created by -fix nvt/sllod. LAMMPS will warn you if this settings is not -consistent. +periodic boundaries, since that is consistent with maintaining the +velocity profile already created by fix nvt/sllod. LAMMPS will warn +you if the {remap} setting is not consistent with fix nvt/sllod. The {units} keyword determines the meaning of the distance units used to define various arguments. A {box} value selects standard distance