diff --git a/doc/fix_external.html b/doc/fix_external.html index 5dad5b49aa..fe57859db8 100644 --- a/doc/fix_external.html +++ b/doc/fix_external.html @@ -24,12 +24,14 @@
Description:
-This fix makes a callback each timestep to an external driver program -that is using LAMMPS as a library. This is a way to let another -program compute forces on atoms which LAMMPS will include in its -dynamics performed by the run command. +
This fix makes a callback each timestep or minimization iteration to +an external driver program that is using LAMMPS as a library. This is +a way to let another program compute forces on atoms which LAMMPS will +include in its dynamics performed by the run command or its +iterations performed by the minimize command
-The callback function "foo" will be invoked every timestep as: +
The callback function "foo" will be invoked every timestep or +iteration as:
foo(ptr,timestep,nlocal,ids,x,fexternal);@@ -65,7 +67,12 @@ are relevant to this fix. No global 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. + +
The forces due to this fix are imposed during an energy minimization, +invoked by the minimize command. However, LAMMPS +knows nothing about the energy associated with these forces. So you +should perform the minimization based on a force tolerance, not an +energy tolerance.
Restrictions: none
diff --git a/doc/fix_external.txt b/doc/fix_external.txt index 392b0b3431..74c0b0b881 100644 --- a/doc/fix_external.txt +++ b/doc/fix_external.txt @@ -21,12 +21,14 @@ fix 1 all external :pre [Description:] -This fix makes a callback each timestep to an external driver program -that is using LAMMPS as a library. This is a way to let another -program compute forces on atoms which LAMMPS will include in its -dynamics performed by the "run"_run.html command. +This fix makes a callback each timestep or minimization iteration to +an external driver program that is using LAMMPS as a library. This is +a way to let another program compute forces on atoms which LAMMPS will +include in its dynamics performed by the "run"_run.html command or its +iterations performed by the "minimize"_minimize.html command -The callback function "foo" will be invoked every timestep as: +The callback function "foo" will be invoked every timestep or +iteration as: foo(ptr,timestep,nlocal,ids,x,fexternal); :pre @@ -62,7 +64,12 @@ are relevant to this fix. No global 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. + +The forces due to this fix are imposed during an energy minimization, +invoked by the "minimize"_minimize.html command. However, LAMMPS +knows nothing about the energy associated with these forces. So you +should perform the minimization based on a force tolerance, not an +energy tolerance. [Restrictions:] none