first attempt to port fix halt to minimizations

This commit is contained in:
Axel Kohlmeyer
2018-10-19 07:26:49 -04:00
parent 4015b36a1a
commit cc6f1be82d
3 changed files with 9 additions and 2 deletions

View File

@ -135,8 +135,7 @@ 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.
the "run"_run.html command.
[Restrictions:] none

View File

@ -143,6 +143,13 @@ void FixHalt::init()
/* ---------------------------------------------------------------------- */
void FixHalt::min_step(double, double *)
{
if ((update->ntimestep % nevery) == 0) end_of_step();
}
/* ---------------------------------------------------------------------- */
void FixHalt::end_of_step()
{
// variable evaluation may invoke computes so wrap with clear/add

View File

@ -32,6 +32,7 @@ class FixHalt : public Fix {
int setmask();
void init();
void end_of_step();
void min_step(double, double *);
void post_run();
private: