Merge pull request #1164 from akohlmey/fix-halt-for-minimize

Enable use of fix halt for minimizations

doc/src/fix_halt.txt

@@ -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
 

src/fix_halt.cpp

@@ -119,6 +119,7 @@ int FixHalt::setmask()
   int mask = 0;
   mask |= END_OF_STEP;
   mask |= POST_RUN;
+  mask |= MIN_POST_FORCE;
   return mask;
 }
 
@@ -138,11 +139,21 @@ void FixHalt::init()
   // settings used by TLIMIT
 
   nextstep = (update->ntimestep/nevery)*nevery + nevery;
+  thisstep = -1;
   tratio = 0.5;
 }
 
 /* ---------------------------------------------------------------------- */
 
+void FixHalt::min_post_force(int /* vflag */)
+{
+  if (update->ntimestep == thisstep) return;
+  if ((update->ntimestep % nevery) == 0) end_of_step();
+  thisstep = update->ntimestep;
+}
+
+/* ---------------------------------------------------------------------- */
+
 void FixHalt::end_of_step()
 {
   // variable evaluation may invoke computes so wrap with clear/add

src/fix_halt.h

@@ -32,11 +32,12 @@ class FixHalt : public Fix {
   int setmask();
   void init();
   void end_of_step();
+  void min_post_force(int);
   void post_run();
 
  private:
   int attribute,operation,eflag,msgflag,ivar;
-  bigint nextstep;
+  bigint nextstep,thisstep;
   double value,tratio;
   char *idvar;