stats bug when straight MD + quench (f16486b2) · Commits · 郑智淋 / lammps

src/REPLICA/hyper.cpp

+6 −3

Original line number	Diff line number	Diff line
		@@ -255,10 +255,11 @@ void Hyper::command(int narg, char **arg)
		}

		// subset of quantities also available in fix hyper output
		// set t_hyper to no-boost value when hyperenable is not set

		int nevent_running = 0;
		int nevent_atoms_running = 0;
		double t_hyper = 0.0;
		double t_hyper = update->dt * (update->endstep - update->beginstep);
		double avebonds = 0.0;
		double maxdrift = 0.0;
		double maxbondlen = 0.0;
		@@ -306,8 +307,10 @@ void Hyper::command(int narg, char **arg)
		if (!out) continue;
		fprintf(out,"Cummulative quantities for fix hyper:\n");
		fprintf(out," hyper time = %g\n",t_hyper);
		if (hyperenable)
		fprintf(out," time boost factor = %g\n", t_hyper /
		((update->ntimestep-fix_hyper->ntimestep_initial)*update->dt));
		else fprintf(out," time boost factor = 1\n");
		fprintf(out," event timesteps = %d\n",nevent_running);
		fprintf(out," # of atoms in events = %d\n",nevent_atoms_running);
		fprintf(out,"Quantities for this hyper run:\n");