Merge pull request #1164 from akohlmey/fix-halt-for-minimize (6107f00e) · Commits · 郑智淋 / lammps

doc/src/fix_halt.txt

+1 −2

Original line number	Diff line number	Diff line
		@@ -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

+11 −0

Original line number	Diff line number	Diff line
		@@ -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

+2 −1

Original line number	Diff line number	Diff line
		@@ -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;